LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 60115.200756225 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_020840179467_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -22928.467 -22928.467 -23080 -23080 293.15 293.15 60115.201 60115.201 2692.3915 2692.3915 1000 -22769.503 -22769.503 -22927 -22927 304.6874 304.6874 60535.233 60535.233 2162.7588 2162.7588 Loop time of 177.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.486 ns/day, 49.393 hours/ns, 5.624 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 | 176.88 | 176.88 | 176.88 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.08 Output | 0.000245 | 0.000245 | 0.000245 | 0.0 | 0.00 Modify | 0.68476 | 0.68476 | 0.68476 | 0.0 | 0.39 Other | | 0.09551 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 1000 -22769.503 -22769.503 -22927 -22927 304.6874 304.6874 60535.233 60535.233 2162.7588 2162.7588 2000 -22777.086 -22777.086 -22928.426 -22928.426 292.77763 292.77763 60584.509 60584.509 487.69527 487.69527 Loop time of 212.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.995 hours/ns, 4.708 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 | 211.31 | 211.31 | 211.31 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.08 Output | 0.00033386 | 0.00033386 | 0.00033386 | 0.0 | 0.00 Modify | 0.80541 | 0.80541 | 0.80541 | 0.0 | 0.38 Other | | 0.1059 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311982 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 2000 -22777.086 -22777.086 -22928.426 -22928.426 292.77763 292.77763 60584.509 60584.509 487.69527 487.69527 3000 -22778.222 -22778.222 -22930.613 -22930.613 294.80938 294.80938 60591.343 60591.343 113.29729 113.29729 Loop time of 215.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.798 hours/ns, 4.645 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 | 214.18 | 214.18 | 214.18 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16532 | 0.16532 | 0.16532 | 0.0 | 0.08 Output | 0.00027117 | 0.00027117 | 0.00027117 | 0.0 | 0.00 Modify | 0.81844 | 0.81844 | 0.81844 | 0.0 | 0.38 Other | | 0.1061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311986 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 3000 -22778.222 -22778.222 -22930.613 -22930.613 294.80938 294.80938 60591.343 60591.343 113.29729 113.29729 4000 -22772.99 -22772.99 -22925.684 -22925.684 295.39665 295.39665 60589.317 60589.317 568.39858 568.39858 Loop time of 202.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.193 hours/ns, 4.943 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 | 201.28 | 201.28 | 201.28 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.08 Output | 0.00027309 | 0.00027309 | 0.00027309 | 0.0 | 0.00 Modify | 0.75353 | 0.75353 | 0.75353 | 0.0 | 0.37 Other | | 0.1003 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311986 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 4000 -22772.99 -22772.99 -22925.684 -22925.684 295.39665 295.39665 60589.317 60589.317 568.39858 568.39858 5000 -22779.821 -22779.821 -22928.913 -22928.913 288.42876 288.42876 60559.783 60559.783 1166.0814 1166.0814 Loop time of 214.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.635 hours/ns, 4.658 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 | 213.61 | 213.61 | 213.61 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.08 Output | 0.00022852 | 0.00022852 | 0.00022852 | 0.0 | 0.00 Modify | 0.8063 | 0.8063 | 0.8063 | 0.0 | 0.38 Other | | 0.1062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 289.898411728584, Press = 151.049529009239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 5000 -22779.821 -22779.821 -22928.913 -22928.913 288.42876 288.42876 60559.783 60559.783 1166.0814 1166.0814 6000 -22773.604 -22773.604 -22926.092 -22926.092 294.99673 294.99673 60550.658 60550.658 1548.3137 1548.3137 Loop time of 214.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.676 hours/ns, 4.655 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 | 213.71 | 213.71 | 213.71 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16484 | 0.16484 | 0.16484 | 0.0 | 0.08 Output | 0.00018901 | 0.00018901 | 0.00018901 | 0.0 | 0.00 Modify | 0.84706 | 0.84706 | 0.84706 | 0.0 | 0.39 Other | | 0.1057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311982 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939045702086, Press = 26.3167399092301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 6000 -22773.604 -22773.604 -22926.092 -22926.092 294.99673 294.99673 60550.658 60550.658 1548.3137 1548.3137 7000 -22779.565 -22779.565 -22926.866 -22926.866 284.96438 284.96438 60535.615 60535.615 1901.4972 1901.4972 Loop time of 214.539 on 1 procs forfor 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.171 hours/ns, 4.775 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 | 208.36 | 208.36 | 208.36 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.08 Output | 0.00018942 | 0.00018942 | 0.00018942 | 0.0 | 0.00 Modify | 0.79173 | 0.79173 | 0.79173 | 0.0 | 0.38 Other | | 0.1029 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311974 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.9935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79033608566, Press = -18.8306339301346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 7000 -22738.584 -22738.584 -22906.355 -22906.355 324.56611 324.56611 60629.392 60629.392 1072.7001 1072.7001 8000 -22734.696 -22734.696 -22909.252 -22909.252 337.69037 337.69037 60730.062 60730.062 -1871.9672 -1871.9672 Loop time of 218.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.802 hours/ns, 4.569 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 | 217.78 | 217.78 | 217.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.08 Output | 0.00018922 | 0.00018922 | 0.00018922 | 0.0 | 0.00 Modify | 0.83891 | 0.83891 | 0.83891 | 0.0 | 0.38 Other | | 0.107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311982 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940373049177, Press = 10.2124863256836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 8000 -22734.696 -22734.696 -22909.252 -22909.252 337.69037 337.69037 60730.062 60730.062 -1871.9672 -1871.9672 9000 -22738.9 -22738.9 -22906.361 -22906.361 323.9654 323.9654 60607.118 60607.118 1646.7728 1646.7728 Loop time of 208.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.793 hours/ns, 4.806 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 | 207 | 207 | 207 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.08 Output | 0.00019049 | 0.00019049 | 0.00019049 | 0.0 | 0.00 Modify | 0.78685 | 0.78685 | 0.78685 | 0.0 | 0.38 Other | | 0.1034 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311978 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.9945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925935636756, Press = -4.98167945739705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 9000 -22738.9 -22738.9 -22906.361 -22906.361 323.9654 323.9654 60607.118 60607.118 1646.7728 1646.7728 10000 -22732.48 -22732.48 -22905.026 -22905.026 333.80104 333.80104 60692.364 60692.364 -590.38289 -590.38289 Loop time of 193.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.655 hours/ns, 5.177 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 | 192.2 | 192.2 | 192.2 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.08 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.71349 | 0.71349 | 0.71349 | 0.0 | 0.37 Other | | 0.1002 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311966 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of nbors = 311992 Ave neighs/atom = 77.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811093527168, Press = 1.97978330662038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 10000 -22796.209 -22796.209 -22934.561 -22934.561 267.65145 267.65145 60580.192 60580.192 -103.03573 -103.03573 11000 -22799.254 -22799.254 -22942.95 -22942.95 277.99039 277.99039 60587.229 60587.229 -821.4103 -821.4103 Loop time of 211.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.680 hours/ns, 4.734 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 | 210.13 | 210.13 | 210.13 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.08 Output | 0.00019339 | 0.00019339 | 0.00019339 | 0.0 | 0.00 Modify | 0.84706 | 0.84706 | 0.84706 | 0.0 | 0.40 Other | | 0.107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311990 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.615509556827, Press = -3.71006464505423 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 11000 -22799.254 -22799.254 -22942.95 -22942.95 277.99039 277.99039 60587.229 60587.229 -821.4103 -821.4103 12000 -22796.577 -22796.577 -22939.629 -22939.629 276.743 276.743 60509.938 60509.938 1651.0285 1651.0285 Loop time of 212.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.947 hours/ns, 4.712 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 | 211.1 | 211.1 | 211.1 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16431 | 0.16431 | 0.16431 | 0.0 | 0.08 Output | 0.00025418 | 0.00025418 | 0.00025418 | 0.0 | 0.00 Modify | 0.83981 | 0.83981 | 0.83981 | 0.0 | 0.40 Other | | 0.1058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.589526293092, Press = -1.43536257886101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 12000 -22796.577 -22796.577 -22939.629 -22939.629 276.743 276.743 60509.938 60509.938 1651.0285 1651.0285 13000 -22796.559 -22796.559 -22941.922 -22941.922 281.21482 281.21482 60541.11 60541.11 627.60324 627.60324 Loop time of 201.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.852 hours/ns, 4.973 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 | 200.01 | 200.01 | 200.01 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.158 | 0.158 | 0.158 | 0.0 | 0.08 Output | 0.00018889 | 0.00018889 | 0.00018889 | 0.0 | 0.00 Modify | 0.79124 | 0.79124 | 0.79124 | 0.0 | 0.39 Other | | 0.1031 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311998 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.591192570003, Press = 5.51865138690238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 13000 -22796.559 -22796.559 -22941.922 -22941.922 281.21482 3506 339.53506 60634.102 60634.102 579.65928 579.65928 14000 -22726.801 -22726.801 -22902.253 -22902.253 339.42377 339.42377 60721.777 60721.777 -1181.9988 -1181.9988 Loop time of 218.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.784 hours/ns, 4.570 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 | 217.71 | 217.71 | 217.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16733 | 0.16733 | 0.16733 | 0.0 | 0.08 Output | 0.00019153 | 0.00019153 | 0.00019153 | 0.0 | 0.00 Modify | 0.83922 | 0.83922 | 0.83922 | 0.0 | 0.38 Other | | 0.1069 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311978 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.9945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946562557522, Press = -3.53627056774667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 14000 -22726.801 -22726.801 -22902.253 -22902.253 339.42377 339.42377 60721.777 60721.777 -1181.9988 -1181.9988 15000 -22733.457 -22733.457 -22905.486 -22905.486 332.80123 332.80123 60627.251 60627.251 1245.1385 1245.1385 Loop time of 219.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.858 hours/ns, 4.564 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 | 217.97 | 217.97 | 217.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16748 | 0.16748 | 0.16748 | 0.0 | 0.08 Output | 0.00019694 | 0.00019694 | 0.00019694 | 0.0 | 0.00 Modify | 0.84527 | 0.84527 | 0.84527 | 0.0 | 0.39 Other | | 0.107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311978 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.9945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015847513453, Press = 3.47108193736627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 15000 -22733.457 -22733.457 -22905.486 -22905.486 332.80123 332.80123 60627.251 60627.251 1245.1385 1245.1385 16000 -22743.528 -22743.528 -22912.476 -22912.476 326.84171 326.84171 60687.529 60687.529 -1021.2862 -1021.2862 Loop time of 219.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.835 hours/ns, 4.566 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 | 217.89 | 217.89 | 217.89 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.08 Output | 0.00025746 | 0.00025746 | 0.00025746 | 0.0 | 0.00 Modify | 0.8428 | 0.8428 | 0.8428 | 0.0 | 0.38 Other | | 0.106 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311974 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.9935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957236989178, Press = -5.35734132997796 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 16000 -22743.528 -22743.528 -22912.476 -22912.476 326.84171 326.84171 60687.529 60687.529 -1021.2862 -1021.2862 17000 -22734.173 -22734.173 -22906.044 -22906.044 332.49651 332.49651 60659.312 60659.312 352.15437 352.15437 Loop time of 194.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.039 hours/ns, 5.140 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 | 193.57 | 193.57 | 193.57 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.08 Output | 0.00019226 | 0.00019226 | 0.00019226 | 0.0 | 0.00 Modify | 0.72162 | 0.72162 | 0.72162 | 0.0 | 0.37 Other | | 0.1006 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311984 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886977439011, Press = 3.01608770119449 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 17000 -22734.173 -22734.173 -22906.044 -22906.044 332.49651 332.49651 60659.312 60659.312 352.15437 352.15437 18000 -22740.753 -22740.753 -22909.658 -22909.658 326.75757 326.75757 60648.37 60648.37 304.45561 304.45561 Loop time of 184.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.246 hours/ns, 5.421 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 | 183.57 | 183.57 | 183.57 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.08 Output | 0.00019103 | 0.00019103 | 0.00019103 | 0.0 | 0.00 Modify | 0.67219 | 0.67219 | 0.67219 | 0.0 | 0.36 Other | | 0.09913 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311984 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739567825419, Press = -2.48424831738521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 18000 -22740.753 -22740.753 -22909.658 -22909.658 326.75757 326.75757 60648.37 60648.37 304.45561 304.45561 19000 -22734.541 -22734.541 -22906.137 -22906.137 331.9643 331.9643 60674.527 60674.527 -74.250698 -74.250698 Loop time of 184.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.118 hours/ns, 5.434 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 | 183.11 | 183.11 | 183.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14211 | 0.14211 | 0.14211 | 0.0 | 0.08 Output | 0.00019236 | 0.00019236 | 0.00019236 | 0.0 | 0.00 Modify | 0.66914 | 0.66914 | 0.66914 | 0.0 | 0.36 Other | | 0.09828 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311984 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700983882972, Press = 1.00693197967183 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 19000 -22734.541 -22734.541 -22906.137 -22906.137 331.9643 331.9643 60674.527 60674.527 -74.250698 -74.250698 20000 -22730.842 -22730.842 -22903.519 -22903.519 334.05481 334.05481 60656.787 60656.787 606.36545 606.36545 Loop time of 196.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.526 hours/ns, 5.094 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 | 195.32 | 195.32 | 195.32 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.08 Output | 0.00019082 | 0.00019082 | 0.00019082 | 0.0 | 0.00 Modify | 0.72633 | 0.72633 | 0.72633 | 0.0 | 0.37 Other | | 0.1005 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311976 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697019375008, Press = -1.32107295813457 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 20000 -22730.842 -22730.842 -22903.519 -22903.519 334.05481 334.05481 60656.787 60656.787 606.36545 606.36545 21000 -22736.965 -22736.965 -22907.638 -22907.638 330.17902 330.17902 60730.863 60730.863 -1858.1249 -1858.1249 Loop time of 215.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.967 hours/ns, 4.632 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 | 214.79 | 214.79 | 214.79 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.08 Output | 0.00019258 | 0.00019258 | 0.00019258 | 0.0 | 0.00 Modify | 0.8176 | 0.8176 | 0.8176 | 0.0 | 0.38 Other | | 0.1064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311968 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823462667515, Press = 1.03262064128614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 21000 -22736.965 -22736.965 -22907.638 -22907.638 330.17902 330.17902 60730.863 60730.863 -1858.1249 -1858.1249 22000 -22729.277 -22729.277 -22904.244 -22904.244 338.48558 338.48558 60563.993 60563.993 3171.0635 3171.0635 Loop time of 219.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.925 hours/ns, 4.559 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 | 218.22 | 218.22 | 218.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.08 Output | 0.00019734 | 0.00019734 | 0.00019734 | 0.0 | 0.00 Modify | 0.83633 | 0.83633 | 0.83633 | 0.0 | 0.38 Other | | 0.1083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311984 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907889307709, Press = -1.04217233436677 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 22000 -22729.277 -22729.277 -22904.244 -22904.244 338.48558 338.48558 60563.993 60563.993 3171.0635 3171.0635 23000 -22737.622 -22737.622 -22905.652 -22905.652 325.06568 325.06568 60722.95 60722.95 -1610.6139 -1610.6139 Loop time of 218.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.692 hours/ns, 4.577 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 | 217.39 | 217.39 | 217.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16579 | 0.16579 | 0.16579 | 0.0 | 0.08 Output | 0.00018947 | 0.00018947 | 0.00018947 | 0.0 | 0.00 Modify | 0.83048 | 0.83048 | 0.83048 | 0.0 | 0.38 Other | | 0.1076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311966 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.9915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943380400481, Press = -0.509657337617675 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 23000 -22737.622 -22737.622 -22905.652 -22905.652 325.06568 325.06568 60722.95 60722.95 -1610.6139 -1610.6139 24000 -22734.249 -22734.249 -22906.087 -22906.087 332.43254 332.43254 60630.366 60630.366 1152.0838 1152.0838 Loop time of 217.291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.359 hours/ns, 4.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.19 | 216.19 | 216.19 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16498 | 0.16498 | 0.16498 | 0.0 | 0.08 Output | 0.00019078 | 0.00019078 | 0.00019078 | 0.0 | 0.00 Modify | 0.82948 | 0.82948 | 0.82948 | 0.0 | 0.38 Other | | 0.1065 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311962 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939230386741, Press = 0.464417204735799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 24000 -22734.249 -22734.249 -22906.087 -22906.087 332.43254 332.43254 60630.366 60630.366 1152.0838 1152.0838 25000 -22738.895 -22738.895 -22911.839 -22911.839 334.57209 334.57209 60683.066 60683.066 -754.12935 -754.12935 Loop time of 217.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.345 hours/ns, 4.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.15 | 216.15 | 216.15 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.08 Output | 0.0002503 | 0.0002503 | 0.0002503 | 0.0 | 0.00 Modify | 0.81745 | 0.81745 | 0.81745 | 0.0 | 0.38 Other | | 0.1056 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872096559234, Press = -1.17839117482021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 25000 -22738.895 -22738.895 -22911.839 -22911.839 334.57209 334.57209 60683.066 60683.066 -754.12935 -754.12935 26000 -22734.436 -22734.436 -22904.799 -22904.799 329.57963 329.57963 60655.563 60655.563 493.11419 493.11419 Loop time of 217.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.410 hours/ns, 4.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.36 | 216.36 | 216.36 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.08 Output | 0.00019246 | 0.00019246 | 0.00019246 | 0.0 | 0.00 Modify | 0.83758 | 0.83758 | 0.83758 | 0.0 | 0.39 Other | | 0.1066 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311978 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.9945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911783050652, Press = 0.911542503795297 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 26000 -22734.436 -22734.436 -22904.799 -22904.799 329.57963 329.57963 60655.563 60655.563 493.11419 493.11419 27000 -22737.485 -22737.485 -22906.844 -22906.844 327.63539 327.63539 60664.69 60664.69 59.111912 59.111912 Loop time of 217.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.376 hours/ns, 4.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.27 | 216.27 | 216.27 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 0.08 Output | 0.00027257 | 0.00027257 | 0.00027257 | 0.0 | 0.00 Modify | 0.81567 | 0.81567 | 0.81567 | 0.0 | 0.38 Other | | 0.1043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311956 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.975356087206, Press = -3.0686777627929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 27000 -22737.485 -22737.485 -22906.844 -22906.844 327.63539 327.63539 60664.69 60664.69 59.111912 59.111912 28000 -22732.553 -22732.553 -22907.833 -22907.833 339.09082 339.09082 60708.426 60708.426 -1150.8622 -1150.8622 Loop time of 217.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.286 hours/ns, 4.608 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 | 215.92 | 215.92 | 215.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.08 Output | 0.00027214 | 0.00027214 | 0.00027214 | 0.0 | 0.00 Modify | 0.83698 | 0.83698 | 0.83698 | 0.0 | 0.39 Other | | 0.1069 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311966 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.9915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.068523490281, Press = 2.17558309468703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 28000 -22732.553 -22732.553 -22907.833 -22907.833 339.09082 339.09082 60708.426 60708.426 -1150.8622 -1150.8622 29000 -22734.757 -22734.757 -22906.44 -22906.44 332.13329 332.13329 60625.627 60625.627 1269.8154 1269.8154 Loop time of 217.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.421 hours/ns, 4.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.41 | 216.41 | 216.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16517 | 0.16517 | 0.16517 | 0.0 | 0.08 Output | 0.00027276 | 0.00027276 | 0.00027276 | 0.0 | 0.00 Modify | 0.83158 | 0.83158 | 0.83158 | 0.0 | 0.38 Other | | 0.1064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311968 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.10356466134, Press = -1.20413729222365 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 29000 -22734.757 -22734.757 -22906.44 -22906.44 332.13329 332.13329 60625.627 60625.627 1269.8154 1269.8154 30000 -22734.611 -22734.611 -22907.945 -22907.945 335.3266 335.3266 60699.683 60699.683 -953.42887 -953.42887 Loop time of 217.693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.470 hours/ns, 4.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.58 | 216.58 | 216.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16668 | 0.16668 | 0.16668 | 0.0 | 0.08 Output | 0.00019137 | 0.00019137 | 0.00019137 | 0.0 | 0.00 Modify | 0.83981 | 0.83981 | 0.83981 | 0.0 | 0.39 Other | | 0.1072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311982 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137174326002, Press = 0.730811032671893 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 4.613 | 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 30000 -22734.611 -22734.611 -22907.945 -22907.945 335.3266 335.3266 60699.683 60699.683 -953.42887 -953.42887 31000 -22734.133 -22734.133 -22908.823 -22908.823 337.95132 337.95132 60627.799 60627.799 1049.1465 1049.1465 Loop time of 217.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.490 hours/ns, 4.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time |vg| %total --------------------------------------------------------------- Pair | 210.83 | 210.83 | 210.83 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16625 | 0.16625 | 0.16625 | 0.0 | 0.08 Output | 0.0002467 | 0.0002467 | 0.0002467 | 0.0 | 0.00 Modify | 0.84505 | 0.84505 | 0.84505 | 0.0 | 0.40 Other | | 0.1075 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311990 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.152198491154, Press = -0.576034668374704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 31000 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 31000 -22796.149 -22796.149 -22937.34 -22937.34 273.14518 273.14518 60588.096 60588.096 -427.89038 -427.89038 32000 -22801.336 -22801.336 -22939.24 -22939.24 266.78377 266.78377 60539.007 60539.007 751.17096 751.17096 Loop time of 212.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.995 hours/ns, 4.708 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 | 211.26 | 211.26 | 211.26 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16642 | 0.16642 | 0.16642 | 0.0 | 0.08 Output | 0.00025195 | 0.00025195 | 0.00025195 | 0.0 | 0.00 Modify | 0.84643 | 0.84643 | 0.84643 | 0.0 | 0.40 Other | | 0.1071 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311996 ave 311996 max 311996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311996 Ave neighs/atom = 77.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.088969614343, Press = 0.213694544812309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 32000 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 32000 -22801.336 -22801.336 -22939.24 -22939.24 266.78377 266.78377 60539.007 60539.007 751.17096 751.17096 33000 -22796.324 -22796.324 -22937.078 -22937.078 272.2993 272.2993 60558.452 60558.452 430.06933 430.06933 Loop time of 212.491 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 59.025 hours/ns, 4.706 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 | 211.37 | 211.37 | 211.37 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.08 Output | 0.00019379 | 0.00019379 | 0.00019379 | 0.0 | 0.00 Modify | 0.84365 | 0.84365 | 0.84365 | 0.0 | 0.40 Other | | 0.1074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311990 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.08882801517, Press = 0.484605767987832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 33000 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 33000 -22796.324 -22796.324 -22937.078 -22937.078 272.2993 272.2993 60558.452 60558.452 430.06933 430.06933 34000 -22795.845 -22795.845 -22936.899 -22936.899 272.87734 272.87734 60610.929 60610.929 -1048.7717 -1048.7717 Loop time of 212.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.058 hours/ns, 4.703 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 | 211.49 | 211.49 | 211.49 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.08 Output | 0.00019359 | 0.00019359 | 0.00019359 | 0.0 | 0.00 Modify | 0.84724 | 0.84724 | 0.84724 | 0.0 | 0.40 Other | | 0.1087 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311998 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049900201436, Press = 1.16958016895744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 34000 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 34000 -22795.845 -22795.845 -22936.899 -22936.899 272.87734 272.87734 60610.929 60610.929 -1048.7717 -1048.7717 35000 -22801.092 -22801.092 -22939.551 -22939.551 267.85706 267.85706 60626.85 60626.85 -1774.8032 -1774.8032 Loop time of 211.215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.671 hours/ns, 4.735 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 | 210.1 | 210.1 | 210.1 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16445 | 0.16445 | 0.16445 | 0.0 | 0.08 Output | 0.00019228 | 0.00019228 | 0.00019228 | 0.0 | 0.00 Modify | 0.84178 | 0.84178 | 0.84178 | 0.0 | 0.40 Other | | 0.1072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311992 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.011979274237, Press = -1.01479910180437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 35000 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 35000 -22801.092 -22801.092 -22939.551 -22939.551 267.85706 267.85706 60626.85 60626.85 -1774.8032 -1774.8032 36000 -22795.906 -22795.906 -22938.785 -22938.785 276.41047 276.41047 60543.22 60543.22 769.93573 769.93573 Loop time of 180.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 50.006 hours/ns, 5.555 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 | 179.1 | 179.1 | 179.1 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.08 Output | 0.00019402 | 0.00019402 | 0.00019402 | 0.0 | 0.00 Modify | 0.67857 | 0.67857 | 0.67857 | 0.0 | 0.38 Other | | 0.09476 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311992 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.967403603327, Press = -0.595358725057633 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 36000 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 36000 -22795.906 -22795.906 -22938.785 -22938.785 276.41047 276.41047 60543.22 60543.22 769.93573 769.93573 37000 -22795.89 -22795.89 -22935.886 -22935.886 270.83229 270.83229 60543.281 60543.281 954.88035 954.88035 Loop time of 179.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.481 ns/day, 49.899 hours/ns, 5.567 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 | 178.72 | 178.72 | 178.72 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.08 Output | 0.00023952 | 0.00023952 | 0.00023952 | 0.0 | 0.00 Modify | 0.67476 | 0.67476 | 0.67476 | 0.0 | 0.38 Other | | 0.09457 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311992 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.947879196338, Press = 0.801950765581869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 37000 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 37000 -22795.89 -22795.89 -22935.886 -22935.886 270.83229 270.83229 60543.281 60543.281 954.88035 954.88035 38000 -22797.345 -22797.345 -22938.699 -22938.699 273.45883 273.45883 60592.6 60592.6 -617.98144 -617.98144 Loop time of 179.858 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.961 hours/ns, 5.560 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 | 178.94 | 178.94 | 178.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.08 Output | 0.00047661 | 0.00047661 | 0.00047661 | 0.0 | 0.00 Modify | 0.6768 | 0.6768 | 0.6768 | 0.0 | 0.38 Other | | 0.09381 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311998 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.001717208224, Press = 0.656503261959307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 38000 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 38000 -22797.345 -22797.345 -22938.699 -22938.699 273.45883 273.45883 60592.6 60592.6 -617.98144 -617.98144 39000 -22795.22 -22795.22 -22937.816 -22937.816 275.86045 275.86045 60612.884 60612.884 -1181.7052 -1181.7052 Loop time of 179.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.971 hours/ns, 5.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.98 | 178.98 | 178.98 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14666 | 0.14666 | 0.14666 | 0.0 | 0.08 Output | 0.00019516 | 0.00019516 | 0.00019516 | 0.0 | 0.00 Modify | 0.6755 | 0.6755 | 0.6755 | 0.0 | 0.38 Other | | 0.09436 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311998 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.004304298622, Press = -0.460688190613884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 39000 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 39000 -22795.22 -22795.22 -22937.816 -22937.816 275.86045 275.86045 60612.884 60612.884 -1181.7052 -1181.7052 40000 -22798.015 -22798.015 -22938.131 -22938.131 271.06544 271.06544 60533.2 60533.2 1092.8529 1092.8529 Loop time of 179.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.481 ns/day, 49.931 hours/ns, 5.563 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 | 178.84 | 178.84 | 178.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14631 | 0.14631 | 0.14631 | 0.0 | 0.08 Output | 0.00019475 | 0.00019475 | 0.00019475 | 0.0 | 0.00 Modify | 0.677 | 0.677 | 0.677 | 0.0 | 0.38 Other | | 0.09355 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311990 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.962683149562, Press = -0.483027034033122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 40000 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 40000 -22798.015 -22798.015 -22938.131 -22938.131 271.06544 271.06544 60533.2 60533.2 1092.8529 1092.8529 41000 -22797.882 -22797.882 -22940.087 -22940.087 275.10461 275.10461 60542.046 60542.046 746.96607 746.96607 Loop time of 179.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.481 ns/day, 49.927 hours/ns, 5.564 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 | 178.82 | 178.82 | 178.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14484 | 0.14484 | 0.14484 | 0.0 | 0.08 Output | 0.00019617 | 0.00019617 | 0.00019617 | 0.0 | 0.00 Modify | 0.67791 | 0.67791 | 0.67791 | 0.0 | 0.38 Other | | 0.09537 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311998 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945311493932, Press = 0.748037873198111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 41000 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 41000 -22797.882 -22797.882 -22940.087 -22940.087 275.10461 275.10461 60542.046 60542.046 746.96607 746.96607 42000 -22794.114 -22794.114 -22934.61 -22934.61 271.80035 271.80035 60612.134 60612.134 -899.57813 -899.57813 Loop time of 179.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.482 ns/day, 49.827 hours/ns, 5.575 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 | 178.47 | 178.47 | 178.47 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.08 Output | 0.00019345 | 0.00019345 | 0.00019345 | 0.0 | 0.00 Modify | 0.67365 | 0.67365 | 0.67365 | 0.0 | 0.38 Other | | 0.09481 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311996 ave 311996 max 311996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311996 Ave neighs/atom = 77.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.931151812584, Press = 0.664568345047514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 42000 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 42000 -22794.114 -22794.114 -22934.61 -22934.61 271.80035 271.80035 60612.134 60612.134 -899.57813 -899.57813 43000 -22799.879 -22799.879 -22943.221 -22943.221 277.3051 277.3051 60604.703 60604.703 -1340.5403 -1340.5403 Loop time of 180.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 50.012 hours/ns, 5.554 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 | 179.13 | 179.13 | 179.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14524 | 0.14524 | 0.14524 | 0.0 | 0.08 Output | 0.0001978 | 0.0001978 | 0.0001978 | 0.0 | 0.00 Modify | 0.67611 | 0.67611 | 0.67611 | 0.0 | 0.38 Other | | 0.09521 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311990 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932511436635, Press = -0.690236942700685 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 43000 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 43000 -22799.879 -22799.879 -22943.221 -22943.221 277.3051 277.3051 60604.703 60604.703 -1340.5403 -1340.5403 44000 -22795.131 -22795.131 -22936.926 -22936.926 274.31302 274.31302 60527.63 60527.63 1364.6283 1364.6283 Loop time of 189.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.744 hours/ns, 5.267 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 | 188.9 | 188.9 | 188.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.08 Output | 0.00025321 | 0.00025321 | 0.00025321 | 0.0 | 0.00 Modify | 0.72619 | 0.72619 | 0.72619 | 0.0 | 0.38 Other | | 0.09701 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311996 ave 311996 max 311996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311996 Ave neighs/atom = 77.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926155710909, Press = -0.351448690155653 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 44000 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 44000 -22795.131 -22795.131 -22936.926 -22936.926 274.31302 274.31302 60527.63 60527.63 1364.6283 1364.6283 45000 -22799.237 -22799.237 -22941.081 -22941.081 274.40675 274.40675 60531.321 60531.321 982.50755 982.50755 Loop time of 204.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.883 hours/ns, 4.883 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 | 203.71 | 203.71 | 203.71 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16108 | 0.16108 | 0.16108 | 0.0 | 0.08 Output | 0.00024293 | 0.00024293 | 0.00024293 | 0.0 | 0.00 Modify | 0.8073 | 0.8073 | 0.8073 | 0.0 | 0.39 Other | | 0.1048 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312004 ave 312004 max 312004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312004 Ave neighs/atom = 78.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.931297694866, Press = 0.734883548671651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 45000 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 45000 -22799.237 -22799.237 -22941.081 -22941.081 274.40675 274.40675 60531.321 60531.321 982.50755 982.50755 46000 -22797.17 -22797.17 -22938.565 -22938.565 273.53791 273.53791 60595.778 60595.778 -700.01031 -700.01031 Loop time of 211.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.863 hours/ns, 4.719 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 | 210.79 | 210.79 | 210.79 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16601 | 0.16601 | 0.16601 | 0.0 | 0.08 Output | 0.00019398 | 0.00019398 | 0.00019398 | 0.0 | 0.00 Modify | 0.84291 | 0.84291 | 0.84291 | 0.0 | 0.40 Other | | 0.1072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311990 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973589249452, Press = 0.494229164618045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 46000 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 46000 -22797.17 -22797.17 -22938.565 -22938.565 273.53791 273.53791 60595.778 60595.778 -700.01031 -700.01031 47000 -22794.372 -22794.372 -22938.243 -22938.243 278.32726 278.32726 60595.327 60595.327 -639.57697 -639.57697 Loop time of 211.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.746 hours/ns, 4.728 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 | 210.37 | 210.37 | 210.37 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.08 Output | 0.00024243 | 0.00024243 | 0.00024243 | 0.0 | 0.00 Modify | 0.84239 | 0.84239 | 0.84239 | 0.0 | 0.40 Other | | 0.1066 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311998 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986737430127, Press = -0.246365069906453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 47000 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 47000 -22794.372 -22794.372 -22938.243 -22938.243 278.32726 278.32726 60595.327 60595.327 -639.57697 -639.57697 48000 -22797.696 -22797.696 -22937.61 -22937.61 270.67371 270.67371 60535.514 60535.514 1049.6489 1049.6489 Loop time of 210.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.535 hours/ns, 4.746 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 | 209.62 | 209.62 | 209.62 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1635 | 0.1635 | 0.1635 | 0.0 | 0.08 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.84022 | 0.84022 | 0.84022 | 0.0 | 0.40 Other | | 0.1067 | | | 0.05 Nlocal: 4000 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311978 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.9945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92744483244, Press = -0.254759062348688 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 48000 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 48000 -22755.801 -22755.801 -22917.673 -22917.673 313.15166 313.15166 60601.452 60601.452 920.86306 920.86306 49000 -22755.695 -22755.695 -22917.989 -22917.989 313.96963 313.96963 60653.055 60653.055 -557.70102 -557.70102 Loop time of 182.463 on 1 procs for 1000 steps with 4000 atoms Performance: 0.474 ns/day, 50.684 hours/ns, 5.481 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 | 181.55 | 181.55 | 181.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14246 | 0.14246 | 0.14246 | 0.0 | 0.08 Output | 0.00019348 | 0.00019348 | 0.00019348 | 0.0 | 0.00 Modify | 0.67574 | 0.67574 | 0.67574 | 0.0 | 0.37 Other | | 0.09313 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311980 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.941767213505, Press = -0.88611154514399 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 49000 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 49000 -22755.695 -22755.695 -22917.989 -22917.989 313.96963 313.96963 60653.055 60653.055 -557.70102 -557.70102 50000 -22757.352 -22757.352 -22916.235 -22916.235 307.36864 307.36864 60673.55 60673.55 -1049.622 -1049.622 Loop time of 182.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.473 ns/day, 50.792 hours/ns, 5.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.94 | 181.94 | 181.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1428 | 0.1428 | 0.1428 | 0.0 | 0.08 Output | 0.00019302 | 0.00019302 | 0.00019302 | 0.0 | 0.00 Modify | 0.67552 | 0.67552 | 0.67552 | 0.0 | 0.37 Other | | 0.09314 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311982 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932344484526, Press = 0.0870735511139699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 50000 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 50000 -22757.352 -22757.352 -22916.235 -22916.235 307.36864 307.36864 60673.55 60673.55 -1049.622 -1049.622 51000 -22759.066 -22759.066 -22917.628 -22917.628 306.74869 306.74869 60611.201 60611.201 629.55985 629.55985 Loop time of 188.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.457 hours/ns, 5.295 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 | 187.9 | 187.9 | 187.9 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14814 | 0.14814 | 0.14814 | 0.0 | 0.08 Output | 0.00023259 | 0.00023259 | 0.00023259 | 0.0 | 0.00 Modify | 0.70647 | 0.70647 | 0.70647 | 0.0 | 0.37 Other | | 0.09399 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311980 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918820827592, Press = 0.481318984673606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 51000 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 51000 -22759.066 -22759.066 -22917.628 -22917.628 306.74869 306.74869 60611.201 60611.201 629.55985 629.55985 52000 -22753.248 -22753.248 -22915.839 -22915.839 314.5447 314.5447 60566.132 60566.132 2084.7795 2084.7795 Loop time of 213.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.222 hours/ns, 4.690 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 | 212.08 | 212.08 | 212.08 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16532 | 0.16532 | 0.16532 | 0.0 | 0.08 Output | 0.00023936 | 0.00023936 | 0.00023936 | 0.0 | 0.00 Modify | 0.84444 | 0.84444 | 0.84444 | 0.0 | 0.40 Other | | 0.1061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311984 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880649552476, Press = -0.303398981638438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 52000 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 52000 -22753.248 -22753.248 -22915.839 -22915.839 314.5447 314.5447 60566.132 60566.132 2084.7795 2084.7795 53000 -22757.3 -22757.3 -22920.072 -22920.072 314.89295 314.89295 60643.557 60643.557 -381.86028 -381.86028 Loop time of 184.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.267 hours/ns, 5.418 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 | 183.64 | 183.64 | 183.64 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.08 Output | 0.00024552 | 0.00024552 | 0.00024552 | 0.0 | 0.00 Modify | 0.68343 | 0.68343 | 0.68343 | 0.0 | 0.37 Other | | 0.09254 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311984 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881635358671, Press = -1.97747739212103 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 53000 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 53000 -22757.3 -22757.3 -22920.072 -22920.072 314.89295 314.89295 60643.557 60643.557 -381.86028 -381.86028 54000 -22753.359 -22753.359 -22917.527 -22917.527 317.59348 317.59348 60700.115 60700.115 -1785.1866 -1785.1866 Loop time of 185.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.466 ns/day, 51.456 hours/ns, 5.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.31 | 184.31 | 184.31 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.08 Output | 0.00019315 | 0.00019315 | 0.00019315 | 0.0 | 0.00 Modify | 0.6872 | 0.6872 | 0.6872 | 0.0 | 0.37 Other | | 0.09121 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311982 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931421340464, Press = -0.213838485030798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 54000 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 54000 -22753.359 -22753.359 -22917.527 -22917.527 317.59348 317.59348 60700.115 60700.115 -1785.1866 -1785.1866 55000 -22753.782 -22753.782 -22915.528 -22915.528 312.90703 312.90703 60641.276 60641.276 -22.103526 -22.103526 Loop time of 185.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.466 ns/day, 51.490 hours/ns, 5.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.44 | 184.44 | 184.44 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.08 Output | 0.00019579 | 0.00019579 | 0.00019579 | 0.0 | 0.00 Modify | 0.68642 | 0.68642 | 0.68642 | 0.0 | 0.37 Other | | 0.0914 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311994 ave 311994 max 311994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311994 Ave neighs/atom = 77.9985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949329364695, Press = 0.357627901760187 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 55000 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 55000 -22753.782 -22753.782 -22915.528 -22915.528 312.90703 312.90703 60641.276 60641.276 -22.103526 -22.103526 56000 -22758.111 -22758.111 -22917.586 -22917.586 308.51458 308.51458 60591.784 60591.784 1164.4441 1164.4441 Loop time of 185.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.466 ns/day, 51.513 hours/ns, 5.392 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 | 184.52 | 184.52 | 184.52 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.08 Output | 0.00019488 | 0.00019488 | 0.00019488 | 0.0 | 0.00 Modify | 0.68758 | 0.68758 | 0.68758 | 0.0 | 0.37 Other | | 0.09182 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311984 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996 Neighbor list builds = 0 Dangerous builds = 0 60634.6067211982 LAMMPS calculation completed