LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.8890873 3.8890873 3.8890873 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58822.4450444068 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_356501945107_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15488.467 -15488.467 -15640 -15640 293.15 293.15 58822.445 58822.445 2751.5822 2751.5822 1000 -15338.793 -15338.793 -15490.498 -15490.498 293.48417 293.48417 59519.827 59519.827 828.75973 828.75973 Loop time of 206.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.258 hours/ns, 4.851 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 | 205.11 | 205.11 | 205.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15798 | 0.15798 | 0.15798 | 0.0 | 0.08 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.75602 | 0.75602 | 0.75602 | 0.0 | 0.37 Other | | 0.1047 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 -15338.793 -15338.793 -15490.498 -15490.498 293.48417 293.48417 59519.827 59519.827 828.75973 828.75973 2000 -15341.35 -15341.35 -15489.903 -15489.903 287.38651 287.38651 59469.441 59469.441 2466.1295 2466.1295 Loop time of 224.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.367 hours/ns, 4.454 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 | 223.44 | 223.44 | 223.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.07 Output | 0.00022124 | 0.00022124 | 0.00022124 | 0.0 | 0.00 Modify | 0.80229 | 0.80229 | 0.80229 | 0.0 | 0.36 Other | | 0.1086 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312066.0 ave 312066 max 312066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312066 Ave neighs/atom = 78.016500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 -15341.35 -15341.35 -15489.903 -15489.903 287.38651 287.38651 59469.441 59469.441 2466.1295 2466.1295 3000 -15347.044 -15347.044 -15493.844 -15493.844 283.9952 283.9952 59579.246 59579.246 -1439.0193 -1439.0193 Loop time of 226.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.888 hours/ns, 4.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.32 | 225.32 | 225.32 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16792 | 0.16792 | 0.16792 | 0.0 | 0.07 Output | 0.00033036 | 0.00033036 | 0.00033036 | 0.0 | 0.00 Modify | 0.80553 | 0.80553 | 0.80553 | 0.0 | 0.36 Other | | 0.1078 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312060.0 ave 312060 max 312060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312060 Ave neighs/atom = 78.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 -15347.044 -15347.044 -15493.844 -15493.844 283.9952 283.9952 59579.246 59579.246 -1439.0193 -1439.0193 4000 -15337.804 -15337.804 -15495.307 -15495.307 304.70046 304.70046 59583.772 59583.772 -1459.2345 -1459.2345 Loop time of 209.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.217 hours/ns, 4.771 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 | 208.6 | 208.6 | 208.6 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1577 | 0.1577 | 0.1577 | 0.0 | 0.08 Output | 0.0002601 | 0.0002601 | 0.0002601 | 0.0 | 0.00 Modify | 0.72376 | 0.72376 | 0.72376 | 0.0 | 0.35 Other | | 0.1023 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 -15337.804 -15337.804 -15495.307 -15495.307 304.70046 304.70046 59583.772 59583.772 -1459.2345 -1459.2345 5000 -15344.804 -15344.804 -15495.78 -15495.78 292.07301 292.07301 59471.959 59471.959 1843.3542 1843.3542 Loop time of 209.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.277 hours/ns, 4.767 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 | 208.81 | 208.81 | 208.81 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15657 | 0.15657 | 0.15657 | 0.0 | 0.07 Output | 0.00017755 | 0.00017755 | 0.00017755 | 0.0 | 0.00 Modify | 0.72414 | 0.72414 | 0.72414 | 0.0 | 0.35 Other | | 0.1029 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 289.576065688902, Press = -921.625980726482 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 -15344.804 -15344.804 -15495.78 -15495.78 292.07301 292.07301 59471.959 59471.959 1843.3542 1843.3542 6000 -15341.57 -15341.57 -15492.585 -15492.585 292.14872 292.14872 59519.699 59519.699 562.75676 562.75676 Loop time of 223.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.200 hours/ns, 4.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.83 | 222.83 | 222.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16455 | 0.16455 | 0.16455 | 0.0 | 0.07 Output | 0.00017799 | 0.00017799 | 0.00017799 | 0.0 | 0.00 Modify | 0.81677 | 0.81677 | 0.81677 | 0.0 | 0.36 Other | | 0.1084 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.296298322083, Press = -21.9457624999121 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 -15341.57 -15341.57 -15492.585 -15492.585 292.14872 292.14872 59519.699 59519.699 562.75676 562.75676 7000 -15342.864 -15342.864 -15493.556 -15493.556 291.52305 291.52305 59519.897 59519.897 588.75099 588.75099 Loop time of 204.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.680 hours/ns, 4.901 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 | 203.08 | 203.08 | 203.08 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15481 | 0.15481 | 0.15481 | 0.0 | 0.08 Output | 0.00029987 | 0.00029987 | 0.00029987 | 0.0 | 0.00 Modify | 0.71645 | 0.71645 | 0.71645 | 0.0 | 0.35 Other | | 0.09921 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928163757614, Press = -7.49006343213349 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 -15342.864 -15342.864 -15493.556 -15493.556 291.52305 291.52305 59519.897 59519.897 588.75099 588.75099 8000 -15346.53 -15346.53 -15493.652 -15493.652 284.61724 284.61724 59521.171 59521.171 473.75451 473.75451 Loop time of 217.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.404 hours/ns, 4.599 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 | 216.4 | 216.4 | 216.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.07 Output | 0.00017745 | 0.00017745 | 0.00017745 | 0.0 | 0.00 Modify | 0.78764 | 0.78764 | 0.78764 | 0.0 | 0.36 Other | | 0.1047 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184009671349, Press = -9.50933122659411 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 -15346.53 -15346.53 -15493.652 -15493.652 284.61724 284.61724 59521.171 59521.171 473.75451 473.75451 9000 -15340.892 -15340.892 -15493.831 -15493.831 295.87013 295.87013 59557.906 59557.906 -611.58727 -611.58727 Loop time of 219.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.053 hours/ns, 4.550 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 | 218.72 | 218.72 | 218.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.07 Output | 0.00017983 | 0.00017983 | 0.00017983 | 0.0 | 0.00 Modify | 0.80095 | 0.80095 | 0.80095 | 0.0 | 0.36 Other | | 0.1054 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953421047376, Press = -12.0669247504875 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 -15340.892 -15340.892 -15493.831 -15493.831 295.87013 295.87013 59557.906 59557.906 -611.58727 -611.58727 10000 -15342.493 -15342.493 -15493.663 -15493.663 292.44944 292.44944 59499.688 59499.688 1185.3736 1185.3736 Loop time of 205.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.190 hours/ns, 4.857 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 | 204.91 | 204.91 | 204.91 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.07 Output | 0.00018059 | 0.00018059 | 0.00018059 | 0.0 | 0.00 Modify | 0.72431 | 0.72431 | 0.72431 | 0.0 | 0.35 Other | | 0.09979 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.069013028356, Press = -12.1659037381 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 -15342.493 -15342.493 -15493.663 -15493.663 292.44944 292.44944 59499.688 59499.688 1185.3736 1185.3736 11000 -15342.378 -15342.378 -15494.323 -15494.323 293.948 293.948 59530.334 59530.334 72.220626 72.220626 Loop time of 224.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.367 hours/ns, 4.454 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 | 223.43 | 223.43 | 223.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16702 | 0.16702 | 0.16702 | 0.0 | 0.07 Output | 0.00018153 | 0.00018153 | 0.00018153 | 0.0 | 0.00 Modify | 0.81726 | 0.81726 | 0.81726 | 0.0 | 0.36 Other | | 0.1074 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312068.0 ave 312068 max 312068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312068 Ave neighs/atom = 78.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905805951257, Press = -2.82310813289106 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 -15342.378 -15342.378 -15494.323 -15494.323 293.948 293.948 59530.334 59530.334 72.220626 72.220626 12000 -15344.48 -15344.48 -15496.737 -15496.737 294.55096 294.55096 59589.593 59589.593 -2047.2402 -2047.2402 Loop time of 225.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.608 hours/ns, 4.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.28 | 224.28 | 224.28 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1685 | 0.1685 | 0.1685 | 0.0 | 0.07 Output | 0.00018067 | 0.00018067 | 0.00018067 | 0.0 | 0.00 Modify | 0.83524 | 0.83524 | 0.83524 | 0.0 | 0.37 Other | | 0.1072 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312072.0 ave 312072 max 312072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312072 Ave neighs/atom = 78.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919985254756, Press = -5.69178318258031 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 -15344.48 -15344.48 -15496.737 -15496.737 294.55096 294.55096 59589.593 59589.593 -2047.2402 -2047.2402 13000 -15341.68 -15341.68 -15495.162 -15495.162 296.92215 296.92215 59563.191 59563.191 -1118.6592 -1118.6592 Loop time of 217.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.489 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 | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.7 | 216.7 | 216.7 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.08 Output | 0.00018175 | 0.00018175 | 0.00018175 | 0.0 | 0.00 Modify | 0.79159 | 0.79159 | 0.79159 | 0.0 | 0.36 Other | | 0.1045 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946670394702, Press = -10.5990571471922 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 -15341.68 -15341.68 -15495.162 -15495.162 296.92215 296.92215 59563.191 59563.191 -1118.6592 -1118.6592 14000 -15345.092 -15345.092 -15496.593 -15496.593 293.08893 293.08893 59474.957 59474.957 1550.6273 1550.6273 Loop time of 192.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.560 hours/ns, 5.186 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 | 191.91 | 191.91 | 191.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.08 Output | 0.00017775 | 0.00017775 | 0.00017775 | 0.0 | 0.00 Modify | 0.66442 | 0.66442 | 0.66442 | 0.0 | 0.34 Other | | 0.0945 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944255464824, Press = -7.34876644413755 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 -15345.092 -15345.092 -15496.593 -15496.593 293.08893 293.08893 59474.957 59474.957 1550.6273 1550.6273 15000 -15342.776 -15342.776 -15493.248 -15493.248 291.09977 291.0311.49964 59593.741 59593.741 -659.5161 -659.5161 Loop time of 199.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.315 hours/ns, 5.022 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 | 198.2 | 198.2 | 198.2 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.08 Output | 0.00048706 | 0.00048706 | 0.00048706 | 0.0 | 0.00 Modify | 0.68629 | 0.68629 | 0.68629 | 0.0 | 0.34 Other | | 0.09489 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.119437044076, Press = -0.466470869671655 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 -15325.481 -15325.481 -15486.499 -15486.499 311.49964 311.49964 59593.741 59593.741 -659.5161 -659.5161 16000 -15326.444 -15326.444 -15485.158 -15485.158 307.04418 307.04418 59578.497 59578.497 -160.00217 -160.00217 Loop time of 195.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.212 hours/ns, 5.124 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 | 194.26 | 194.26 | 194.26 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14663 | 0.14663 | 0.14663 | 0.0 | 0.08 Output | 0.00018268 | 0.00018268 | 0.00018268 | 0.0 | 0.00 Modify | 0.66873 | 0.66873 | 0.66873 | 0.0 | 0.34 Other | | 0.09326 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.980495897229, Press = -0.866305278152733 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 -15326.444 -15326.444 -15485.158 -15485.158 307.04418 307.04418 59578.497 59578.497 -160.00217 -160.00217 17000 -15321.124 -15321.124 -15486.95 -15486.95 320.80149 320.80149 59555.943 59555.943 377.8559 377.8559 Loop time of 219.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.980 hours/ns, 4.555 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 | 218.47 | 218.47 | 218.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15969 | 0.15969 | 0.15969 | 0.0 | 0.07 Output | 0.00022962 | 0.00022962 | 0.00022962 | 0.0 | 0.00 Modify | 0.7911 | 0.7911 | 0.7911 | 0.0 | 0.36 Other | | 0.1038 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312016.0 ave 312016 max 312016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312016 Ave neighs/atom = 78.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.802523433061, Press = -1.71279159464429 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 -15321.124 -15321.124 -15486.95 -15486.95 320.80149 320.80149 59555.943 59555.943 377.8559 377.8559 18000 -15318.308 -15318.308 -15480.755 -15480.755 314.26541 314.26541 59568.232 59568.232 642.50485 642.50485 Loop time of 225.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.572 hours/ns, 4.439 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 | 224.16 | 224.16 | 224.16 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16354 | 0.16354 | 0.16354 | 0.0 | 0.07 Output | 0.00017983 | 0.00017983 | 0.00017983 | 0.0 | 0.00 Modify | 0.82588 | 0.82588 | 0.82588 | 0.0 | 0.37 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312056.0 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.759098285917, Press = -3.64753553014061 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 -15318.308 -15318.308 -15480.755 -15480.755 314.26541 314.26541 59568.232 59568.232 642.50485 642.50485 19000 -15324.418 -15324.418 -15487.759 -15487.759 315.99519 315.99519 59559.654 59559.654 267.06775 267.06775 Loop time of 193.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.884 hours/ns, 5.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.08 | 193.08 | 193.08 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14266 | 0.14266 | 0.14266 | 0.0 | 0.07 Output | 0.00017847 | 0.00017847 | 0.00017847 | 0.0 | 0.00 Modify | 0.66408 | 0.66408 | 0.66408 | 0.0 | 0.34 Other | | 0.09607 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.845198685339, Press = -5.05713488994098 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 -15324.418 -15324.418 -15487.759 -15487.759 315.99519 315.99519 59559.654 59559.654 267.06775 267.06775 20000 -15319.136 -15319.136 -15483.713 -15483.713 318.38692 318.38692 59596.499 59596.499 -293.51257 -293.51257 Loop time of 228.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.465 hours/ns, 4.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.36 | 227.36 | 227.36 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16653 | 0.16653 | 0.16653 | 0.0 | 0.07 Output | 0.00017777 | 0.00017777 | 0.00017777 | 0.0 | 0.00 Modify | 0.83785 | 0.83785 | 0.83785 | 0.0 | 0.37 Other | | 0.1071 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.896626830594, Press = -4.64402719628485 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 -15319.136 -15319.136 -15483.713 -15483.713 318.38692 318.38692 59596.499 59596.499 -293.51257 -293.51257 21000 -15326.045 -15326.045 -15486.549 -15486.549 310.50489 310.50489 59567.602 59567.602 105.04178 105.04178 Loop time of 216.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.245 hours/ns, 4.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.85 | 215.85 | 215.85 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.07 Output | 0.00028073 | 0.00028073 | 0.00028073 | 0.0 | 0.00 Modify | 0.77426 | 0.77426 | 0.77426 | 0.0 | 0.36 Other | | 0.103 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.899603423181, Press = -4.98302393581194 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 -15326.045 -15326.045 -15486.549 -15486.549 310.50489 310.50489 59567.602 59567.602 105.04178 105.04178 22000 -15319.53 -15319.53 -15482.462 -15482.462 315.20434 315.20434 59608.861 59608.861 -603.92967 -603.92967 Loop time of 194.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.149 hours/ns, 5.130 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 | 194.03 | 194.03 | 194.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14474 | 0.14474 | 0.14474 | 0.0 | 0.07 Output | 0.00017862 | 0.00017862 | 0.00017862 | 0.0 | 0.00 Modify | 0.67038 | 0.67038 | 0.67038 | 0.0 | 0.34 Other | | 0.095 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.8877706451, Press = -4.74988256367016 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 -15319.53 -15319.53 -15482.462 -15482.462 315.20434 315.20434 59608.861 59608.861 -603.92967 -603.92967 23000 -15322.784 -15322.784 -15486.752 -15486.752 317.20722 317.20722 59617.975 59617.975 -1475.0652 -1475.0652 Loop time of 225.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.578 hours/ns, 4.439 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 | 224.19 | 224.19 | 224.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.162 | 0.162 | 0.162 | 0.0 | 0.07 Output | 0.00023255 | 0.00023255 | 0.00023255 | 0.0 | 0.00 Modify | 0.82019 | 0.82019 | 0.82019 | 0.0 | 0.36 Other | | 0.1062 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312022.0 ave 312022 max 312022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312022 Ave neighs/atom = 78.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.897653947402, Press = -3.80324841269617 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 -15322.784 -15322.784 -15486.752 -15486.752 317.20722 317.20722 59617.975 59617.975 -1475.0652 -1475.0652 24000 -15327.583 -15327.583 -15486.229 -15486.229 306.91234 306.91234 59621.479 59621.479 -1531.3969 -1531.3969 Loop time of 228.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.494 hours/ns, 4.375 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 | 227.47 | 227.47 | 227.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.07 Output | 0.00017792 | 0.00017792 | 0.00017792 | 0.0 | 0.00 Modify | 0.83834 | 0.83834 | 0.83834 | 0.0 | 0.37 Other | | 0.1074 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.854203548149, Press = -2.95243756489104 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 -15327.583 -15327.583 -15486.229 -15486.229 306.91234 306.91234 59621.479 59621.479 -1531.3969 -1531.3969 25000 -15322.992 -15322.992 -15485.208 -15485.208 313.81853 313.81853 59662.473 59662.473 -2670.5515 -2670.5515 Loop time of 219.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.001 hours/ns, 4.554 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 | 218.54 | 218.54 | 218.54 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.07 Output | 0.00018114 | 0.00018114 | 0.00018114 | 0.0 | 0.00 Modify | 0.8001 | 0.8001 | 0.8001 | 0.0 | 0.36 Other | | 0.1031 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.816328616957, Press = -2.31792301279043 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 -15322.992 -15322.992 -15485.208 -15485.208 313.81853 313.81853 59662.473 59662.473 -2670.5515 -2670.5515 26000 -15328.02 -15328.02 -15486.039 -15486.039 305.69966 305.69966 59647.929 59647.929 -2436.7389 -2436.7389 Loop time of 194.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.061 hours/ns, 5.138 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 | 193.71 | 193.71 | 193.71 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 0.08 Output | 0.00017817 | 0.00017817 | 0.00017817 | 0.0 | 0.00 Modify | 0.66932 | 0.66932 | 0.66932 | 0.0 | 0.34 Other | | 0.09362 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312016.0 ave 312016 max 312016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312016 Ave neighs/atom = 78.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.677491466745, Press = -1.67499383980139 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 -15328.02 -15328.02 -15486.039 -15486.039 305.69966 305.69966 59647.929 59647.929 -2436.7389 -2436.7389 27000 -15323.538 -15323.538 -15484.213 -15484.213 310.83613 310.83613 59607.235 59607.235 -795.14842 -795.14842 Loop time of 223.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.189 hours/ns, 4.467 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 | 222.8 | 222.8 | 222.8 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16182 | 0.16182 | 0.16182 | 0.0 | 0.07 Output | 0.00028451 | 0.00028451 | 0.00028451 | 0.0 | 0.00 Modify | 0.81468 | 0.81468 | 0.81468 | 0.0 | 0.36 Other | | 0.1053 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.639957917806, Press = -1.31860954399308 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 -15323.538 -15323.538 -15484.213 -15484.213 310.83613 310.83613 59607.235 59607.235 -795.14842 -795.14842 28000 -15321.179 -15321.179 -15483.772 -15483.772 314.5468 314.5468 59599.734 59599.734 -623.82437 -623.82437 Loop time of 210.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.587 hours/ns, 4.741 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 | 209.9 | 209.9 | 209.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15528 | 0.15528 | 0.15528 | 0.0 | 0.07 Output | 0.00018345 | 0.00018345 | 0.00018345 | 0.0 | 0.00 Modify | 0.75609 | 0.75609 | 0.75609 | 0.0 | 0.36 Other | | 0.1024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.595021139786, Press = -0.224933545474739 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 -15321.179 -15321.179 -15483.772 -15483.772 314.5468 314.5468 59599.734 59599.734 -623.82437 -623.82437 29000 -15324.633 -15324.633 -15485.672 -15485.672 311.54078 311.54078 59550.172 59550.172 777.02825 777.02825 Loop time of 199.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.407 hours/ns, 5.013 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 | 198.53 | 198.53 | 198.53 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14658 | 0.14658 | 0.14658 | 0.0 | 0.07 Output | 0.00018003 | 0.00018003 | 0.00018003 | 0.0 | 0.00 Modify | 0.69172 | 0.69172 | 0.69172 | 0.0 | 0.35 Other | | 0.09792 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.617420198326, Press = -0.515442764231533 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 -15324.633 -15324.633 -15485.672 -15485.672 311.54078 311.54078 59550.172 59550.172 777.02825 777.02825 30000 -15314.715 -15314.715 -15480.495 -15480.495 320.71319 320.71319 59597.727 59597.727 -151.15625 -151.15625 Loop time of 221.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.545 hours/ns, 4.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.5 | 220.5 | 220.5 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16072 | 0.16072 | 0.16072 | 0.0 | 0.07 Output | 0.00017872 | 0.00017872 | 0.00017872 | 0.0 | 0.00 Modify | 0.80164 | 0.80164 | 0.80164 | 0.0 | 0.36 Other | | 0.1046 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.641570381376, Press = -1.55113487155665 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 -15314.715 -15314.715 -15480.495 -15480.495 320.71319 320.71319 59597.727 59597.727 -151.15625 -151.15625 31000 -15324.009 -15324.009 -15483.478 -15483.478 308.50342 308.50342 59552.205 59552.205 986.42903 986.42903 Loop time of 209.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.289 hours/ns, 4.766 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.84 | 208.84 | 208.84 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15617 | 0.15617 | 0.15617 | 0.0 | 0.07 Output | 0.00018022 | 0.00018022 | 0.00018022 | 0.0 | 0.00 Modify | 0.74035 | 0.74035 | 0.74035 | 0.0 | 0.35 Other | | 0.1002 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312098.0 ave 312098 max 312098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312098 Ave neighs/atom = 78.024500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.694713267107, Press = -0.948522436773793 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 -15324.009 -15324.009 -15483.478 -15483.478 308.50342 308.50342 59552.205 59552.205 986.42903 986.42903 32000 -15315.701 -15315.701 -15482.463 -15482.463 322.61177 322.61177 59596.782 59596.782 -311.35125 -311.35125 Loop time of 230.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.949 hours/ns, 4.344 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 | 229.1 | 229.1 | 229.1 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.07 Output | 0.00023238 | 0.00023238 | 0.00023238 | 0.0 | 0.00 Modify | 0.84446 | 0.84446 | 0.84446 | 0.0 | 0.37 Other | | 0.1078 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.710147674769, Press = -0.775932108894098 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 -15315.701 -15315.701 -15482.463 -15482.463 322.61177 322.61177 59596.782 59596.782 -311.35125 -311.35125 33000 -15328.369 -15328.369 -15486.425 -15486.425 305.77044 305.77044 59542.203 59542.203 819.53487 819.53487 Loop time of 226.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.811 hours/ns, 4.422 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 | 225.02 | 225.02 | 225.02 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16433 | 0.16433 | 0.16433 | 0.0 | 0.07 Output | 0.00017933 | 0.00017933 | 0.00017933 | 0.0 | 0.00 Modify | 0.82535 | 0.82535 | 0.82535 | 0.0 | 0.37 Other | | 0.106 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.688454193671, Press = -1.2991783912982 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 -15328.369 -15328.369 -15486.425 -15486.425 305.77044 305.77044 59542.203 59542.203 819.53487 819.53487 34000 -15321.734 -15321.734 -15487.971 -15487.971 321.59676 321.59676 59500.429 59500.429 2259.638 2259.638 Loop time of 194.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.069 hours/ns, 5.137 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 | 193.74 | 193.74 | 193.74 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14639 | 0.14639 | 0.14639 | 0.0 | 0.08 Output | 0.00017719 | 0.00017719 | 0.00017719 | 0.0 | 0.00 Modify | 0.67078 | 0.67078 | 0.67078 | 0.0 | 0.34 Other | | 0.09464 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.638845901967, Press = -1.48751987472885 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 -15321.734 -15321.734 -15487.971 -15487.971 321.59676 321.59676 59500.429 59500.429 2259.638 2259.638 35000 -15320.11 -15320.11 -15484.285 -15484.285 317.60833 317.60833 59513.496 59513.496 2251.8503 2251.8503 Loop time of 210.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.350 hours/ns, 4.761 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 | 209.06 | 209.06 | 209.06 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.07 Output | 0.00018056 | 0.00018056 | 0.00018056 | 0.0 | 0.00 Modify | 0.747 | 0.747 | 0.747 | 0.0 | 0.36 Other | | 0.1006 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.612769530376, Press = -1.92255589756481 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 -15320.11 -15320.11 -15484.285 -15484.285 317.60833 317.60833 59513.496 59513.496 2251.8503 2251.8503 36000 -15324.617 -15324.617 -15485.822 -15485.822 311.86285 311.86285 59527.589 59527.589 1404.5947 1404.5947 Loop time of 210.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.546 hours/ns, 4.745 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 | 209.76 | 209.76 | 209.76 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15497 | 0.15497 | 0.15497 | 0.0 | 0.07 Output | 0.00023769 | 0.00023769 | 0.00023769 | 0.0 | 0.00 Modify | 0.75496 | 0.75496 | 0.75496 | 0.0 | 0.36 Other | | 0.09946 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.63006146423, Press = -3.41799440407935 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 -15324.617 -15324.617 -15485.822 -15485.822 311.86285 311.86285 59527.589 59527.589 1404.5947 1404.5947 37000 -15326.86 -15326.86 -15486.819 -15486.819 309.45271 309.45271 59550.232 59550.232 714.61737 714.61737 Loop time of 207.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.660 hours/ns, 4.817 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 | 206.59 | 206.59 | 206.59 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.07 Output | 0.00022165 | 0.00022165 | 0.00022165 | 0.0 | 0.00 Modify | 0.73564 | 0.73564 | 0.73564 | 0.0 | 0.35 Other | | 0.09762 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312070.0 ave 312070 max 312070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312070 Ave neighs/atom = 78.017500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.593102161304, Press = -1.88373880417619 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 -15326.86 -15326.86 -15486.819 -15486.819 309.45271 309.45271 59550.232 59550.232 714.61737 714.61737 38000 -15319.89 -15319.89 -15484.103 -15484.103 317.68078 317.68078 59568.067 59568.067 488.2468 488.2468 Loop time of 227.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.237 hours/ns, 4.393 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 | 226.55 | 226.55 | 226.55 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.07 Output | 0.00024919 | 0.00024919 | 0.00024919 | 0.0 | 0.00 Modify | 0.83253 | 0.83253 | 0.83253 | 0.0 | 0.37 Other | | 0.1055 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312078.0 ave 312078 max 312078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312078 Ave neighs/atom = 78.019500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522547070641, Press = -1.10752009838808 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 -15319.89 -15319.89 -15484.103 -15484.103 317.68078 317.68078 59568.067 59568.067 488.2468 488.2468 39000 -15323.082 -15323.082 -15485.833 -15485.833 314.85297 314.85297 59534.233 59534.233 1278.7931 1278.7931 Loop time of 215.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.801 hours/ns, 4.645 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 | 214.26 | 214.26 | 214.26 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15599 | 0.15599 | 0.15599 | 0.0 | 0.07 Output | 0.00022271 | 0.00022271 | 0.00022271 | 0.0 | 0.00 Modify | 0.76879 | 0.76879 | 0.76879 | 0.0 | 0.36 Other | | 0.1015 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.523414541086, Press = -1.99306788636416 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 -15323.082 -15323.082 -15485.833 -15485.833 314.85297 314.85297 59534.233 59534.233 1278.7931 1278.7931 40000 -15323.623 -15323.623 -15484.747 -15484.747 311.7059 311.7059 59584.629 59584.629 -166.00462 -166.00462 Loop time of 209.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.278 hours/ns, 4.766 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 | 208.8 | 208.8 | 208.8 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.07 Output | 0.0001821 | 0.0001821 | 0.0001821 | 0.0 | 0.00 Modify | 0.75075 | 0.75075 | 0.75075 | 0.0 | 0.36 Other | | 0.09982 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544146701892, Press = -1.89391793317612 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 -15323.623 -15323.623 -15484.747 -15484.747 311.7059 311.7059 59584.629 59584.629 -166.00462 -166.00462 41000 -15327.051 -15327.051 -15485.668 -15485.668 306.85582 306.85582 59607.88 59607.88 -1216.4895 -1216.4895 Loop time of 206.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.278 hours/ns, 4.850 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 | 205.22 | 205.22 | 205.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.08 Output | 0.0004476 | 0.0004476 | 0.0004476 | 0.0 | 0.00 Modify | 0.73201 | 0.73201 | 0.73201 | 0.0 | 0.35 Other | | 0.09862 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.552104215024, Press = -1.68348124282374 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 -15327.051 -15327.051 -15485.668 -15485.668 306.85582 306.85582 59607.88 59607.88 -1216.4895 -1216.4895 42000 -15322.125 -15322.125 -15485.134 -15485.134 315.35137 315.35137 59604.749 59604.749 -887.06597 -887.06597 Loop time of 212.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.139 hours/ns, 4.697 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 | 211.88 | 211.88 | 211.88 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15689 | 0.15689 | 0.15689 | 0.0 | 0.07 Output | 0.00023571 | 0.00023571 | 0.00023571 | 0.0 | 0.00 Modify | 0.75856 | 0.75856 | 0.75856 | 0.0 | 0.36 Other | | 0.1033 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.5294446061, Press = -1.5594481086088 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 -15322.125 -15322.125 -15485.134 -15485.134 315.35137 315.35137 59604.749 59604.749 -887.06597 -887.06597 43000 -15327.208 -15327.208 -15484.648 -15484.648 304.5782 304.5782 59603.314 59603.314 -925.99705 -925.99705 Loop time of 218.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.556 hours/ns, 4.587 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 | 216.95 | 216.95 | 216.95 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15937 | 0.15937 | 0.15937 | 0.0 | 0.07 Output | 0.00021638 | 0.00021638 | 0.00021638 | 0.0 | 0.00 Modify | 0.78751 | 0.78751 | 0.78751 | 0.0 | 0.36 Other | | 0.1037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312010.0 ave 312010 max 312010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312010 Ave neighs/atom = 78.002500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.509646916641, Press = -1.09361232747269 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 -15327.208 -15327.208 -15484.648 -15484.648 304.5782 304.5782 59603.314 59603.314 -925.99705 -925.99705 44000 -15323.747 -15323.747 -15486.306 -15486.306 314.48236 314.48236 59624.939 59624.939 -1586.1946 -1586.1946 Loop time of 228.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.592 hours/ns, 4.368 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 | 227.82 | 227.82 | 227.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16603 | 0.16603 | 0.16603 | 0.0 | 0.07 Output | 0.00017868 | 0.00017868 | 0.00017868 | 0.0 | 0.00 Modify | 0.83749 | 0.83749 | 0.83749 | 0.0 | 0.37 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024.0 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.499016275067, Press = 0.471900925440932 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 -15323.747 -15323.747 -15486.306 -15486.306 314.48236 314.48236 59624.939 59624.939 -1586.1946 -1586.1946 45000 -15321.104 -15321.104 -15483.046 -15483.046 313.2884 313.2884 59601.293 59601.293 -675.17801 -675.17801 Loop time of 228.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.402 hours/ns, 4.381 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 | 227.14 | 227.14 | 227.14 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16383 | 0.16383 | 0.16383 | 0.0 | 0.07 Output | 0.00018038 | 0.00018038 | 0.00018038 | 0.0 | 0.00 Modify | 0.83511 | 0.83511 | 0.83511 | 0.0 | 0.37 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.486892290753, Press = -0.134421775751107 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 -15321.104 -15321.104 -15483.046 -15483.046 313.2884 313.2884 59601.293 59601.293 -675.17801 -675.17801 46000 -15326.488 -15326.488 -15488.125 -15488.125 312.69632 312.69632 59594.185 59594.185 -1001.0766 -1001.0766 Loop time of 218.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.753 hours/ns, 4.572 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 | 217.66 | 217.66 | 217.66 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.07 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.78586 | 0.78586 | 0.78586 | 0.0 | 0.36 Other | | 0.1038 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024.0 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455453841211, Press = -0.710731085315822 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 -15326.488 -15326.488 -15488.125 -15488.125 312.69632 312.69632 59594.185 59594.185 -1001.0766 -1001.0766 47000 -15319.418 -15319.418 -15482.645 -15482.645 315.77297 315.77297 59620.809 59620.809 -1189.6883 -1189.6883 Loop time of 205.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.980 hours/ns, 4.875 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 | 204.16 | 204.16 | 204.16 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.07 Output | 0.0001803 | 0.0001803 | 0.0001803 | 0.0 | 0.00 Modify | 0.7177 | 0.7177 | 0.7177 | 0.0 | 0.35 Other | | 0.0986 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.451570744514, Press = -1.1538377524062 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 -15319.418 -15319.418 -15482.645 -15482.645 315.77297 315.77297 59620.809 59620.809 -1189.6883 -1189.6883 48000 -15323.879 -15323.879 -15482.568 -15482.568 306.99475 306.99475 59640.846 59640.846 -1846.7078 -1846.7078 Loop time of 217.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.456 hours/ns, 4.595 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 | 216.6 | 216.6 | 216.6 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15974 | 0.15974 | 0.15974 | 0.0 | 0.07 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.78176 | 0.78176 | 0.78176 | 0.0 | 0.36 Other | | 0.1031 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461135220044, Press = -0.811572950422928 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 -15323.879 -15323.879 -15482.568 -15482.568 306.99475 306.99475 59640.846 59640.846 -1846.7078 -1846.7078 49000 -15321.662 -15321.662 -15484.153 -15484.153 314.35053 314.35053 59634.95 59634.95 -1822.0439 -1822.0439 Loop time of 226.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.906 hours/ns, 4.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.35 | 225.35 | 225.35 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16583 | 0.16583 | 0.16583 | 0.0 | 0.07 Output | 0.00018154 | 0.00018154 | 0.00018154 | 0.0 | 0.00 Modify | 0.83858 | 0.83858 | 0.83858 | 0.0 | 0.37 Other | | 0.1069 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312014.0 ave 312014 max 312014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312014 Ave neighs/atom = 78.003500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446673719072, Press = -0.911129822493939 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 -15321.662 -15321.662 -15484.153 -15484.153 314.35053 314.35053 59634.95 59634.95 -1822.0439 -1822.0439 50000 -15317.87 -15317.87 -15483.534 -15483.534 320.488 320.488 59582.981 59582.981 2.8716789 2.8716789 Loop time of 228.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.590 hours/ns, 4.368 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 | 227.81 | 227.81 | 227.81 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16714 | 0.16714 | 0.16714 | 0.0 | 0.07 Output | 0.00024174 | 0.00024174 | 0.00024174 | 0.0 | 0.00 Modify | 0.83874 | 0.83874 | 0.83874 | 0.0 | 0.37 Other | | 0.1079 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.463935934312, Press = -1.01188381522999 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 -15317.87 -15317.87 -15483.534 -15483.534 320.488 320.488 59582.981 59582.981 2.8716789 2.8716789 51000 -15325.864 -15325.864 -15489.169 -15489.169 315.92365 315.92365 59571.128 59571.128 -360.80695 -360.80695 Loop time of 200.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.613 hours/ns, 4.995 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 | 199.26 | 199.26 | 199.26 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.08 Output | 0.0002227 | 0.0002227 | 0.0002227 | 0.0 | 0.00 Modify | 0.69949 | 0.69949 | 0.69949 | 0.0 | 0.35 Other | | 0.09698 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312012.0 ave 312012 max 312012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312012 Ave neighs/atom = 78.003000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.483622177814, Press = -1.2753661113273 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 -15325.864 -15325.864 -15489.169 -15489.169 315.92365 315.92365 59571.128 59571.128 -360.80695 -360.80695 52000 -15321.651 -15321.651 -15481.666 -15481.666 309.55946 309.55946 59615.112 59615.112 -849.65986 -849.65986 Loop time of 211.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.814 hours/ns, 4.723 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 | 210.72 | 210.72 | 210.72 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.07 Output | 0.00017871 | 0.00017871 | 0.00017871 | 0.0 | 0.00 Modify | 0.7531 | 0.7531 | 0.7531 | 0.0 | 0.36 Other | | 0.1022 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312056.0 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.463654160441, Press = -1.19622667069031 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 -15321.651 -15321.651 -15481.666 -15481.666 309.55946 309.55946 59615.112 59615.112 -849.65986 -849.65986 53000 -15325.998 -15325.998 -15487.002 -15487.002 311.47213 311.47213 59609.251 59609.251 -1295.3936 -1295.3936 Loop time of 223.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.034 hours/ns, 4.478 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 | 222.24 | 222.24 | 222.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.07 Output | 0.00017944 | 0.00017944 | 0.00017944 | 0.0 | 0.00 Modify | 0.81756 | 0.81756 | 0.81756 | 0.0 | 0.37 Other | | 0.1061 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439730108852, Press = -1.46949447571831 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 -15325.998 -15325.998 -15487.002 -15487.002 311.47213 311.47213 59609.251 59609.251 -1295.3936 -1295.3936 54000 -15322.598 -15322.598 -15485.76 -15485.76 315.64684 315.64684 59609.278 59609.278 -1075.959 -1075.959 Loop time of 223.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.110 hours/ns, 4.472 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 | 222.51 | 222.51 | 222.51 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16329 | 0.16329 | 0.16329 | 0.0 | 0.07 Output | 0.0001834 | 0.0001834 | 0.0001834 | 0.0 | 0.00 Modify | 0.81553 | 0.81553 | 0.81553 | 0.0 | 0.36 Other | | 0.1044 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429169518068, Press = -0.974097444745433 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 -15322.598 -15322.598 -15485.76 -15485.76 315.64684 315.64684 59609.278 59609.278 -1075.959 -1075.959 55000 -15323.866 -15323.866 -15485.165 -15485.165 312.04416 312.04416 59585.215 59585.215 -436.8743 -436.8743 Loop time of 225.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.702 hours/ns, 4.430 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 | 224.64 | 224.64 | 224.64 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.07 Output | 0.00024649 | 0.00024649 | 0.00024649 | 0.0 | 0.00 Modify | 0.82074 | 0.82074 | 0.82074 | 0.0 | 0.36 Other | | 0.105 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312022.0 ave 312022 max 312022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312022 Ave neighs/atom = 78.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42205744858, Press = -0.726104416808497 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 -15323.866 -15323.866 -15485.165 -15485.165 312.04416 312.04416 59585.215 59585.215 -436.8743 -436.8743 56000 -15322.732 -15322.732 -15484.272 -15484.272 312.50955 312.50955 59568.243 59568.243 300.22831 300.22831 Loop time of 216.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.004 hours/ns, 4.629 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 | 214.98 | 214.98 | 214.98 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16018 | 0.16018 | 0.16018 | 0.0 | 0.07 Output | 0.0001775 | 0.0001775 | 0.0001775 | 0.0 | 0.00 Modify | 0.77535 | 0.77535 | 0.77535 | 0.0 | 0.36 Other | | 0.1023 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43108888681, Press = -0.584145894179609 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 : 56000 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 56000 -15322.732 -15322.732 -15484.272 -15484.272 312.50955 312.50955 59568.243 59568.243 300.22831 300.22831 57000 -15316.515 -15316.515 -15483.649 -15483.649 323.33208 323.33208 59510.936 59510.936 2400.9808 2400.9808 Loop time of 211.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.846 hours/ns, 4.720 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 | 210.83 | 210.83 | 210.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15693 | 0.15693 | 0.15693 | 0.0 | 0.07 Output | 0.00018043 | 0.00018043 | 0.00018043 | 0.0 | 0.00 Modify | 0.7578 | 0.7578 | 0.7578 | 0.0 | 0.36 Other | | 0.1002 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312062.0 ave 312062 max 312062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312062 Ave neighs/atom = 78.015500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437972071903, Press = -0.286735290217042 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 : 57000 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 57000 -15316.515 -15316.515 -15483.649 -15483.649 323.33208 323.33208 59510.936 59510.936 2400.9808 2400.9808 58000 -15323.779 -15323.779 -15485.799 -15485.799 313.43894 313.43894 59496.111 59496.111 2452.8759 2452.8759 Loop time of 228.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.351 hours/ns, 4.385 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 | 226.96 | 226.96 | 226.96 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16433 | 0.16433 | 0.16433 | 0.0 | 0.07 Output | 0.00022084 | 0.00022084 | 0.00022084 | 0.0 | 0.00 Modify | 0.83118 | 0.83118 | 0.83118 | 0.0 | 0.36 Other | | 0.1066 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.456323317219, Press = -1.01839026450127 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 : 58000 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 58000 -15323.779 -15323.779 -15485.799 -15485.799 313.43894 313.43894 59496.111 59496.111 2452.8759 2452.8759 59000 -15323.865 -15323.865 -15488.277 -15488.277 318.0661 318.0661 59512.783 59512.783 1696.1954 1696.1954 Loop time of 225.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.538 hours/ns, 4.442 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 | 224.05 | 224.05 | 224.05 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16368 | 0.16368 | 0.16368 | 0.0 | 0.07 Output | 0.00022465 | 0.00022465 | 0.00022465 | 0.0 | 0.00 Modify | 0.82027 | 0.82027 | 0.82027 | 0.0 | 0.36 Other | | 0.105 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312064.0 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462475718321, Press = -1.15333253962045 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 : 59000 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 59000 -15323.865 -15323.865 -15488.277 -15488.277 318.0661 318.0661 59512.783 59512.783 1696.1954 1696.1954 60000 -15320.411 -15320.411 -15484.048 -15484.048 316.567 316.567 59545.582 59545.582 1014.4153 1014.4153 Loop time of 225.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.728 hours/ns, 4.428 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 | 224.72 | 224.72 | 224.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 0.07 Output | 0.00023019 | 0.00023019 | 0.00023019 | 0.0 | 0.00 Modify | 0.83017 | 0.83017 | 0.83017 | 0.0 | 0.37 Other | | 0.107 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454820742139, Press = -1.25394215912265 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 : 60000 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 60000 -15320.411 -15320.411 -15484.048 -15484.048 316.567 316.567 59545.582 59545.582 1014.4153 1014.4153 61000 -15323.998 -15323.998 -15483.513 -15483.513 308.5918 308.5918 59581.195 59581.195 -169.17797 -169.17797 Loop time of 220.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.207 hours/ns, 4.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.28 | 219.28 | 219.28 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16189 | 0.16189 | 0.16189 | 0.0 | 0.07 Output | 0.00017943 | 0.00017943 | 0.00017943 | 0.0 | 0.00 Modify | 0.8016 | 0.8016 | 0.8016 | 0.0 | 0.36 Other | | 0.1044 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312018.0 ave 312018 max 312018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312018 Ave neighs/atom = 78.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.440210568699, Press = -1.09858602410908 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 : 61000 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 61000 -15323.998 -15323.998 -15483.513 -15483.513 308.5918 308.5918 59581.195 59581.195 -169.17797 -169.17797 62000 -15325.35 -15325.35 -15485.715 -15485.715 310.23687 310.23687 59559.132 59559.132 442.58885 442.58885 Loop time of 212.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.041 hours/ns, 4.705 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 | 211.53 | 211.53 | 211.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.07 Output | 0.00017809 | 0.00017809 | 0.00017809 | 0.0 | 0.00 Modify | 0.75986 | 0.75986 | 0.75986 | 0.0 | 0.36 Other | | 0.1016 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.449758298468, Press = -0.795830291755536 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 : 62000 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 62000 -15325.35 -15325.35 -15485.715 -15485.715 310.23687 310.23687 59559.132 59559.132 442.58885 442.58885 63000 -15321.88 -15321.88 -15485.355 -15485.355 316.2545 316.2545 59598.822 59598.822 -862.80853 -862.80853 Loop time of 226.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 63.024 hours/ns, 4.408 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 | 225.77 | 225.77 | 225.77 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.07 Output | 0.00022967 | 0.00022967 | 0.00022967 | 0.0 | 0.00 Modify | 0.83887 | 0.83887 | 0.83887 | 0.0 | 0.37 Other | | 0.1078 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312022.0 ave 312022 max 312022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312022 Ave neighs/atom = 78.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454198254648, Press = -1.69337732129356 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 : 63000 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 63000 -15321.88 -15321.88 -15485.355 -15485.355 316.2545 316.2545 59598.822 59598.822 -862.80853 -862.80853 64000 -15321.935 -15321.935 -15482.778 -15482.778 311.16212 311.16212 59598.097 59598.097 -551.66113 -551.66113 Loop time of 213.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.180 hours/ns, 4.694 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 | 212.02 | 212.02 | 212.02 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.07 Output | 0.00023456 | 0.00023456 | 0.00023456 | 0.0 | 0.00 Modify | 0.76652 | 0.76652 | 0.76652 | 0.0 | 0.36 Other | | 0.1016 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448747055263, Press = -1.16187452342503 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 : 64000 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 64000 -15321.935 -15321.935 -15482.778 -15482.778 311.16212 311.16212 59598.097 59598.097 -551.66113 -551.66113 65000 -15323.501 -15323.501 -15484.748 -15484.748 311.94321 311.94321 59593.388 59593.388 -549.90335 -549.90335 Loop time of 228.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.376 hours/ns, 4.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.04 | 227.04 | 227.04 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.07 Output | 0.00028246 | 0.00028246 | 0.00028246 | 0.0 | 0.00 Modify | 0.83666 | 0.83666 | 0.83666 | 0.0 | 0.37 Other | | 0.1066 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469631353117, Press = -0.982578394139918 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 : 65000 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 65000 -15323.501 -15323.501 -15484.748 -15484.748 311.94321 311.94321 59593.388 59593.388 -549.90335 -549.90335 66000 -15322.169 -15322.169 -15484.707 -15484.707 314.44027 314.44027 59607.823 59607.823 -973.28807 -973.28807 Loop time of 224.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.499 hours/ns, 4.445 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 | 223.88 | 223.88 | 223.88 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16833 | 0.16833 | 0.16833 | 0.0 | 0.07 Output | 0.00018222 | 0.00018222 | 0.00018222 | 0.0 | 0.00 Modify | 0.84246 | 0.84246 | 0.84246 | 0.0 | 0.37 Other | | 0.1064 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311988.0 ave 311988 max 311988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311988 Ave neighs/atom = 77.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445732691877, Press = -0.318993337080058 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 : 66000 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 66000 -15322.169 -15322.169 -15484.707 -15484.707 314.44027 314.44027 59607.823 59607.823 -973.28807 -973.28807 67000 -15326.917 -15326.917 -15488.623 -15488.623 312.83196 312.83196 59529.338 59529.338 1084.4707 1084.4707 Loop time of 199.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.349 hours/ns, 5.019 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 | 198.32 | 198.32 | 198.32 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.08 Output | 0.00048508 | 0.00048508 | 0.00048508 | 0.0 | 0.00 Modify | 0.69138 | 0.69138 | 0.69138 | 0.0 | 0.35 Other | | 0.09629 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312018.0 ave 312018 max 312018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312018 Ave neighs/atom = 78.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421746284015, Press = -0.0631411941164881 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 : 67000 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 67000 -15326.917 -15326.917 -15488.623 -15488.623 312.83196 312.83196 59529.338 59529.338 1084.4707 1084.4707 68000 -15322.914 -15322.914 -15485.53 -15485.53 314.59162 314.59162 59571.981 59571.981 69.760883 69.760883 Loop time of 194.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.116 hours/ns, 5.133 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 | 193.9 | 193.9 | 193.9 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.08 Output | 0.00018056 | 0.00018056 | 0.00018056 | 0.0 | 0.00 Modify | 0.66965 | 0.66965 | 0.66965 | 0.0 | 0.34 Other | | 0.09353 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312064.0 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399144246323, Press = -0.2381938948744 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 : 68000 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 68000 -15322.914 -15322.914 -15485.53 -15485.53 314.59162 314.59162 59571.981 59571.981 69.760883 69.760883 69000 -15325.921 -15325.921 -15487.195 -15487.195 311.99524 311.99524 59576.707 59576.707 -342.21024 -342.21024 Loop time of 195.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.211 hours/ns, 5.124 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 | 194.25 | 194.25 | 194.25 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.08 Output | 0.00017997 | 0.00017997 | 0.00017997 | 0.0 | 0.00 Modify | 0.67064 | 0.67064 | 0.67064 | 0.0 | 0.34 Other | | 0.09418 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394758457265, Press = -0.443116853933176 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 : 69000 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 69000 -15325.921 -15325.921 -15487.195 -15487.195 311.99524 311.99524 59576.707 59576.707 -342.21024 -342.21024 70000 -15320.349 -15320.349 -15482.419 -15482.419 313.53579 313.53579 59550.271 59550.271 1117.1581 1117.1581 Loop time of 194.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.158 hours/ns, 5.129 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 | 194.06 | 194.06 | 194.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 0.08 Output | 0.00018812 | 0.00018812 | 0.00018812 | 0.0 | 0.00 Modify | 0.67024 | 0.67024 | 0.67024 | 0.0 | 0.34 Other | | 0.09438 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369942230117, Press = -0.641907426329703 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 : 70000 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 70000 -15320.349 -15320.349 -15482.419 -15482.419 313.53579 313.53579 59550.271 59550.271 1117.1581 1117.1581 71000 -15323.504 -15323.504 -15486.576 -15486.576 315.47337 315.47337 59585.158 59585.158 -439.30516 -439.30516 Loop time of 195.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.201 hours/ns, 5.125 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 | 194.21 | 194.21 | 194.21 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.08 Output | 0.00018127 | 0.00018127 | 0.00018127 | 0.0 | 0.00 Modify | 0.67034 | 0.67034 | 0.67034 | 0.0 | 0.34 Other | | 0.09348 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312064.0 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340925122557, Press = -0.575216820582978 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 : 71000 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 71000 -15323.504 -15323.504 -15486.576 -15486.576 315.47337 315.47337 59585.158 59585.158 -439.30516 -439.30516 72000 -15326.221 -15326.221 -15486.707 -15486.707 310.46959 310.46959 59562.844 59562.844 147.41693 147.41693 Loop time of 214.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.600 hours/ns, 4.661 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 | 213.53 | 213.53 | 213.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15931 | 0.15931 | 0.15931 | 0.0 | 0.07 Output | 0.00017632 | 0.00017632 | 0.00017632 | 0.0 | 0.00 Modify | 0.76877 | 0.76877 | 0.76877 | 0.0 | 0.36 Other | | 0.1018 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312060.0 ave 312060 max 312060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312060 Ave neighs/atom = 78.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.3295121095, Press = -0.544741170873825 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 : 72000 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 72000 -15326.221 -15326.221 -15486.707 -15486.707 310.46959 310.46959 59562.844 59562.844 147.41693 147.41693 73000 -15320.732 -15320.732 -15484.925 -15484.925 317.64118 317.64118 59558.49 59558.49 464.76634 464.76634 Loop time of 219.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.888 hours/ns, 4.562 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 | 218.14 | 218.14 | 218.14 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.07 Output | 0.00017666 | 0.00017666 | 0.00017666 | 0.0 | 0.00 Modify | 0.79223 | 0.79223 | 0.79223 | 0.0 | 0.36 Other | | 0.1038 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.329969960838, Press = -1.09060512264638 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 : 73000 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 73000 -15320.732 -15320.732 -15484.925 -15484.925 317.64118 317.64118 59558.49 59558.49 464.76634 464.76634 74000 -15324.383 -15324.383 -15485.445 -15485.445 311.58633 311.58633 59558.792 59558.792 453.15211 453.15211 Loop time of 226.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 63.025 hours/ns, 4.407 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 | 225.78 | 225.78 | 225.78 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.07 Output | 0.00022966 | 0.00022966 | 0.00022966 | 0.0 | 0.00 Modify | 0.83193 | 0.83193 | 0.83193 | 0.0 | 0.37 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.314825704325, Press = -1.28125689135392 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 : 74000 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 74000 -15324.383 -15324.383 -15485.445 -15485.445 311.58633 311.58633 59558.792 59558.792 453.15211 453.15211 75000 -15321.497 -15321.497 -15484.932 -15484.932 316.17617 316.17617 59540.815 59540.815 1197.7882 1197.7882 Loop time of 205.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.146 hours/ns, 4.861 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 | 204.75 | 204.75 | 204.75 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15395 | 0.15395 | 0.15395 | 0.0 | 0.07 Output | 0.00018202 | 0.00018202 | 0.00018202 | 0.0 | 0.00 Modify | 0.72446 | 0.72446 | 0.72446 | 0.0 | 0.35 Other | | 0.099 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.319513777614, Press = -0.934092565205161 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 : 75000 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 75000 -15321.497 -15321.497 -15484.932 -15484.932 316.17617 316.17617 59540.815 59540.815 1197.7882 1197.7882 76000 -15326.06 -15326.06 -15484.909 -15484.909 307.30366 307.30366 59497.792 59497.792 2554.224 2554.224 Loop time of 214.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.556 hours/ns, 4.664 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 | 213.38 | 213.38 | 213.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15697 | 0.15697 | 0.15697 | 0.0 | 0.07 Output | 0.00018354 | 0.00018354 | 0.00018354 | 0.0 | 0.00 Modify | 0.76536 | 0.76536 | 0.76536 | 0.0 | 0.36 Other | | 0.1017 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312018.0 ave 312018 max 312018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312018 Ave neighs/atom = 78.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.314278323187, Press = -0.567991569022678 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 : 76000 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 76000 -15326.06 -15326.06 -15484.909 -15484.909 307.30366 307.30366 59497.792 59497.792 2554.224 2554.224 77000 -15316.93 -15316.93 -15482.865 -15482.865 321.0142 321.0142 59573.548 59573.548 327.23532 327.23532 Loop time of 210.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.501 hours/ns, 4.748 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 | 209.6 | 209.6 | 209.6 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.07 Output | 0.00018276 | 0.00018276 | 0.00018276 | 0.0 | 0.00 Modify | 0.74799 | 0.74799 | 0.74799 | 0.0 | 0.36 Other | | 0.1009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312086.0 ave 312086 max 312086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312086 Ave neighs/atom = 78.021500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31573625802, Press = -0.753132220448727 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 : 77000 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 77000 -15316.93 -15316.93 -15482.865 -15482.865 321.0142 321.0142 59573.548 59573.548 327.23532 327.23532 78000 -15322.24 -15322.24 -15483.012 -15483.012 311.02392 311.02392 59625.111 59625.111 -1387.8077 -1387.8077 Loop time of 196.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.710 hours/ns, 5.077 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 | 196.04 | 196.04 | 196.04 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.07 Output | 0.00022142 | 0.00022142 | 0.00022142 | 0.0 | 0.00 Modify | 0.67775 | 0.67775 | 0.67775 | 0.0 | 0.34 Other | | 0.09584 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327515275268, Press = -0.957255785250365 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 : 78000 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 78000 -15322.24 -15322.24 -15483.012 -15483.012 311.02392 311.02392 59625.111 59625.111 -1387.8077 -1387.8077 79000 -15323.628 -15323.628 -15486.579 -15486.579 315.24049 315.24049 59604.963 59604.963 -989.23475 -989.23475 Loop time of 210.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.411 hours/ns, 4.756 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 | 209.28 | 209.28 | 209.28 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.07 Output | 0.00018099 | 0.00018099 | 0.00018099 | 0.0 | 0.00 Modify | 0.74645 | 0.74645 | 0.74645 | 0.0 | 0.35 Other | | 0.1009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312012.0 ave 312012 max 312012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312012 Ave neighs/atom = 78.003000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.322040446616, Press = -0.888496063649147 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 : 79000 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 79000 -15323.628 -15323.628 -15486.579 -15486.579 315.24049 315.24049 59604.963 59604.963 -989.23475 -989.23475 80000 -15323.29 -15323.29 -15484.763 -15484.763 312.37965 312.37965 59620.17 59620.17 -1403.9376 -1403.9376 Loop time of 202.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.149 hours/ns, 4.947 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 | 201.18 | 201.18 | 201.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15164 | 0.15164 | 0.15164 | 0.0 | 0.08 Output | 0.00022548 | 0.00022548 | 0.00022548 | 0.0 | 0.00 Modify | 0.70691 | 0.70691 | 0.70691 | 0.0 | 0.35 Other | | 0.09849 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312006.0 ave 312006 max 312006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312006 Ave neighs/atom = 78.001500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316223231965, Press = -0.571922774045852 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 : 80000 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 80000 -15323.29 -15323.29 -15484.763 -15484.763 312.37965 312.37965 59620.17 59620.17 -1403.9376 -1403.9376 81000 -15320.644 -15320.644 -15486.223 -15486.223 320.32359 320.32359 59589.737 59589.737 -561.39268 -561.39268 Loop time of 227.204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.112 hours/ns, 4.401 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 | 226.11 | 226.11 | 226.11 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16474 | 0.16474 | 0.16474 | 0.0 | 0.07 Output | 0.00018186 | 0.00018186 | 0.00018186 | 0.0 | 0.00 Modify | 0.82659 | 0.82659 | 0.82659 | 0.0 | 0.36 Other | | 0.1071 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.332709057217, Press = -0.528874789703704 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 : 81000 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 81000 -15320.644 -15320.644 -15486.223 -15486.223 320.32359 320.32359 59589.737 59589.737 -561.39268 -561.39268 82000 -15320.184 -15320.184 -15481.133 -15481.133 311.36697 311.36697 59625.422 59625.422 -984.85821 -984.85821 Loop time of 210.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.407 hours/ns, 4.756 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 | 209.26 | 209.26 | 209.26 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.07 Output | 0.00017958 | 0.00017958 | 0.00017958 | 0.0 | 0.00 Modify | 0.74775 | 0.74775 | 0.74775 | 0.0 | 0.36 Other | | 0.1015 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340427150809, Press = -0.238768653074597 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 : 82000 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 82000 -15320.184 -15320.184 -15481.133 -15481.133 311.36697 311.36697 59625.422 59625.422 -984.85821 -984.85821 83000 -15325.379 -15325.379 -15487.35 -15487.35 313.34326 313.34326 59614.122 59614.122 -1487.8787 -1487.8787 Loop time of 215.101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.750 hours/ns, 4.649 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 | 214.06 | 214.06 | 214.06 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15777 | 0.15777 | 0.15777 | 0.0 | 0.07 Output | 0.00028476 | 0.00028476 | 0.00028476 | 0.0 | 0.00 Modify | 0.77662 | 0.77662 | 0.77662 | 0.0 | 0.36 Other | | 0.1037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.363053965459, Press = -0.403679186432209 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 : 83000 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 83000 -15325.379 -15325.379 -15487.35 -15487.35 313.34326 313.34326 59614.122 59614.122 -1487.8787 -1487.8787 84000 -15319.064 -15319.064 -15479.863 -15479.863 311.07759 311.07759 59582.606 59582.606 418.41746 418.41746 Loop time of 202.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.272 hours/ns, 4.936 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 | 201.62 | 201.62 | 201.62 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.07 Output | 0.00023908 | 0.00023908 | 0.00023908 | 0.0 | 0.00 Modify | 0.70719 | 0.70719 | 0.70719 | 0.0 | 0.35 Other | | 0.09812 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362657152199, Press = -0.375144739395242 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 : 84000 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 84000 -15319.064 -15319.064 -15479.863 -15479.863 311.07759 311.07759 59582.606 59582.606 418.41746 418.41746 85000 -15324.558 -15324.558 -15486.587 -15486.587 313.45611 313.45611 59542.821 59542.821 923.67504 923.67504 Loop time of 218.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.693 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 | 217.44 | 217.44 | 217.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.07 Output | 0.00018059 | 0.00018059 | 0.00018059 | 0.0 | 0.00 Modify | 0.79038 | 0.79038 | 0.79038 | 0.0 | 0.36 Other | | 0.1042 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373074380322, Press = -0.190982961397033 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 : 85000 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 85000 -15324.558 -15324.558 -15486.587 -15486.587 313.45611 313.45611 59542.821 59542.821 923.67504 923.67504 86000 -15318.895 -15318.895 -15482.816 -15482.816 317.11599 317.11599 59525.187 59525.187 1976.1841 1976.1841 Loop time of 221.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.411 hours/ns, 4.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.02 | 220.02 | 220.02 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15969 | 0.15969 | 0.15969 | 0.0 | 0.07 Output | 0.00025041 | 0.00025041 | 0.00025041 | 0.0 | 0.00 Modify | 0.79547 | 0.79547 | 0.79547 | 0.0 | 0.36 Other | | 0.1045 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384706871486, Press = -0.515639307550552 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 : 86000 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 86000 -15318.895 -15318.895 -15482.816 -15482.816 317.11599 317.11599 59525.187 59525.187 1976.1841 1976.1841 87000 -15323.501 -15323.501 -15487.972 -15487.972 318.17848 318.17848 59568.403 59568.403 -62.92727 -62.92727 Loop time of 202.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.387 hours/ns, 4.926 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 | 202.03 | 202.03 | 202.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.07 Output | 0.00017948 | 0.00017948 | 0.00017948 | 0.0 | 0.00 Modify | 0.70974 | 0.70974 | 0.70974 | 0.0 | 0.35 Other | | 0.09783 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38878266405, Press = -0.697341505983539 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 : 87000 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 87000 -15323.501 -15323.501 -15487.972 -15487.972 318.17848 318.17848 59568.403 59568.403 -62.92727 -62.92727 88000 -15325.856 -15325.856 -15485.561 -15485.561 308.96 308.96 59556.614 59556.614 547.36136 547.36136 Loop time of 213.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.216 hours/ns, 4.691 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 | 212.16 | 212.16 | 212.16 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.07 Output | 0.00018133 | 0.00018133 | 0.00018133 | 0.0 | 0.00 Modify | 0.76032 | 0.76032 | 0.76032 | 0.0 | 0.36 Other | | 0.1029 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397561064382, Press = -0.820710930546759 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 : 88000 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 88000 -15325.856 -15325.856 -15485.561 -15485.561 308.96 308.96 59556.614 59556.614 547.36136 547.36136 89000 -15321.638 -15321.638 -15481.56 -15481.56 309.38072 309.38072 59547.395 59547.395 1337.0296 1337.0296 Loop time of 194.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.921 hours/ns, 5.152 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 | 193.21 | 193.21 | 193.21 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14508 | 0.14508 | 0.14508 | 0.0 | 0.07 Output | 0.00018346 | 0.00018346 | 0.00018346 | 0.0 | 0.00 Modify | 0.6645 | 0.6645 | 0.6645 | 0.0 | 0.34 Other | | 0.09445 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372071293975, Press = -0.512853012605049 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 : 89000 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 89000 -15321.638 -15321.638 -15481.56 -15481.56 309.38072 309.38072 59547.395 59547.395 1337.0296 1337.0296 90000 -15322.185 -15322.185 -15483.097 -15483.097 311.29516 311.29516 59560.12 59560.12 639.56463 639.56463 Loop time of 217.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.517 hours/ns, 4.590 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 | 216.82 | 216.82 | 216.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15801 | 0.15801 | 0.15801 | 0.0 | 0.07 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.78279 | 0.78279 | 0.78279 | 0.0 | 0.36 Other | | 0.1034 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368723912345, Press = -0.476364457624685 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 : 90000 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 90000 -15322.185 -15322.185 -15483.097 -15483.097 311.29516 311.29516 59560.12 59560.12 639.56463 639.56463 91000 -15325.17 -15325.17 -15484.99 -15484.99 309.18308 309.18308 59491.85 59491.85 2616.9517 2616.9517 Loop time of 219.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.941 hours/ns, 4.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.33 | 218.33 | 218.33 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16014 | 0.16014 | 0.16014 | 0.0 | 0.07 Output | 0.00017975 | 0.00017975 | 0.00017975 | 0.0 | 0.00 Modify | 0.79366 | 0.79366 | 0.79366 | 0.0 | 0.36 Other | | 0.1046 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346431787642, Press = -0.396717820530005 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 : 91000 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 91000 -15325.17 -15325.17 -15484.99 -15484.99 309.18308 309.18308 59491.85 59491.85 2616.9517 2616.9517 92000 -15324.849 -15324.849 -15486.895 -15486.895 313.49025 313.49025 59528.635 59528.635 1226.316 1226.316 Loop time of 228.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.525 hours/ns, 4.373 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 | 227.58 | 227.58 | 227.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.07 Output | 0.0001776 | 0.0001776 | 0.0001776 | 0.0 | 0.00 Modify | 0.83872 | 0.83872 | 0.83872 | 0.0 | 0.37 Other | | 0.1081 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312084.0 ave 312084 max 312084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312084 Ave neighs/atom = 78.021000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352900959498, Press = -0.857316806410436 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 : 92000 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 92000 -15324.849 -15324.849 -15486.895 -15486.895 313.49025 313.49025 59528.635 59528.635 1226.316 1226.316 93000 -15323.415 -15323.415 -15484.338 -15484.338 311.31602 311.31602 59627.329 59627.329 -1528.4441 -1528.4441 Loop time of 227.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.278 hours/ns, 4.390 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 | 226.68 | 226.68 | 226.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16317 | 0.16317 | 0.16317 | 0.0 | 0.07 Output | 0.00017947 | 0.00017947 | 0.00017947 | 0.0 | 0.00 Modify | 0.84277 | 0.84277 | 0.84277 | 0.0 | 0.37 Other | | 0.1089 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312058.0 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.014500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.341564583994, Press = -1.03775595403211 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 : 93000 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 93000 -15323.415 -15323.415 -15484.338 -15484.338 311.31602 311.31602 59627.329 59627.329 -1528.4441 -1528.4441 94000 -15327.581 -15327.581 -15488.04 -15488.04 310.41875 310.41875 59602.25 59602.25 -1259.9094 -1259.9094 Loop time of 227.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.183 hours/ns, 4.396 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 | 226.36 | 226.36 | 226.36 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.07 Output | 0.00017978 | 0.00017978 | 0.00017978 | 0.0 | 0.00 Modify | 0.832 | 0.832 | 0.832 | 0.0 | 0.37 Other | | 0.1079 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.33516921156, Press = -0.684925840858558 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 : 94000 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 94000 -15327.581 -15327.581 -15488.04 -15488.04 310.41875 310.41875 59602.25 59602.25 -1259.9094 -1259.9094 95000 -15323.491 -15323.491 -15484.547 -15484.547 311.57339 311.57339 59614.08 59614.08 -1163.4608 -1163.4608 Loop time of 228.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.465 hours/ns, 4.377 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 | 227.36 | 227.36 | 227.36 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1643 | 0.1643 | 0.1643 | 0.0 | 0.07 Output | 0.00018086 | 0.00018086 | 0.00018086 | 0.0 | 0.00 Modify | 0.83997 | 0.83997 | 0.83997 | 0.0 | 0.37 Other | | 0.1079 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.317724927864, Press = -0.534610036272132 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 : 95000 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 95000 -15323.491 -15323.491 -15484.547 -15484.547 311.57339 311.57339 59614.08 59614.08 -1163.4608 -1163.4608 96000 -15322.379 -15322.379 -15482.549 -15482.549 309.86014 309.86014 59587.524 59587.524 -69.078955 -69.078955 Loop time of 229.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.637 hours/ns, 4.365 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 | 227.98 | 227.98 | 227.98 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16349 | 0.16349 | 0.16349 | 0.0 | 0.07 Output | 0.0001791 | 0.0001791 | 0.0001791 | 0.0 | 0.00 Modify | 0.84433 | 0.84433 | 0.84433 | 0.0 | 0.37 Other | | 0.1084 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31496412056, Press = -0.66789705101296 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 : 96000 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 96000 -15322.379 -15322.379 -15482.549 -15482.549 309.86014 309.86014 59587.524 59587.524 -69.078955 -69.078955 97000 -15326.52 -15326.52 -15485.352 -15485.352 307.27155 307.27155 59588.011 59588.011 -481.44044 -481.44044 Loop time of 228.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.567 hours/ns, 4.370 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 | 227.73 | 227.73 | 227.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1642 | 0.1642 | 0.1642 | 0.0 | 0.07 Output | 0.0001804 | 0.0001804 | 0.0001804 | 0.0 | 0.00 Modify | 0.83767 | 0.83767 | 0.83767 | 0.0 | 0.37 Other | | 0.1086 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.29202498194, Press = -0.515321030328905 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 : 97000 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 97000 -15326.52 -15326.52 -15485.352 -15485.352 307.27155 307.27155 59588.011 59588.011 -481.44044 -481.44044 98000 -15324.924 -15324.924 -15485.558 -15485.558 310.75804 310.75804 59576.117 59576.117 -65.612334 -65.612334 Loop time of 229.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.693 hours/ns, 4.361 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 | 228.18 | 228.18 | 228.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.07 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.83895 | 0.83895 | 0.83895 | 0.0 | 0.37 Other | | 0.1095 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.283408259372, Press = -0.50791674771837 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 : 98000 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 98000 -15324.924 -15324.924 -15485.558 -15485.558 310.75804 310.75804 59576.117 59576.117 -65.612334 -65.612334 99000 -15319.863 -15319.863 -15483.671 -15483.671 316.89829 316.89829 59566.648 59566.648 361.98695 361.98695 Loop time of 228.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.538 hours/ns, 4.372 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 | 227.63 | 227.63 | 227.63 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16378 | 0.16378 | 0.16378 | 0.0 | 0.07 Output | 0.00024561 | 0.00024561 | 0.00024561 | 0.0 | 0.00 Modify | 0.82966 | 0.82966 | 0.82966 | 0.0 | 0.36 Other | | 0.1082 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.255641055182, Press = -0.232376738408414 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 : 99000 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 99000 -15319.863 -15319.863 -15483.671 -15483.671 316.89829 316.89829 59566.648 59566.648 361.98695 361.98695 100000 -15324.651 -15324.651 -15484.828 -15484.828 309.87383 309.87383 59586.813 59586.813 -406.0408 -406.0408 Loop time of 228.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.509 hours/ns, 4.374 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 | 227.52 | 227.52 | 227.52 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.07 Output | 0.00017801 | 0.00017801 | 0.00017801 | 0.0 | 0.00 Modify | 0.83716 | 0.83716 | 0.83716 | 0.0 | 0.37 Other | | 0.1077 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312016.0 ave 312016 max 312016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312016 Ave neighs/atom = 78.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.269171327264, Press = -0.528323234086552 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 : 100000 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 100000 -15324.651 -15324.651 -15484.828 -15484.828 309.87383 309.87383 59586.813 59586.813 -406.0408 -406.0408 101000 -15321.071 -15321.071 -15483.057 -15483.057 313.37358 313.37358 59609.768 59609.768 -860.74288 -860.74288 Loop time of 228.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.407 hours/ns, 4.381 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 | 227.15 | 227.15 | 227.15 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16356 | 0.16356 | 0.16356 | 0.0 | 0.07 Output | 0.00017814 | 0.00017814 | 0.00017814 | 0.0 | 0.00 Modify | 0.84348 | 0.84348 | 0.84348 | 0.0 | 0.37 Other | | 0.1073 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.290095135368, Press = -0.498172114676646 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 : 101000 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 101000 -15321.071 -15321.071 -15483.057 -15483.057 313.37358 313.37358 59609.768 59609.768 -860.74288 -860.74288 102000 -15320.317 -15320.317 -15480.49 -15480.49 309.86572 309.86572 59634.567 59634.567 -1275.2271 -1275.2271 Loop time of 208.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.836 hours/ns, 4.803 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 | 207.22 | 207.22 | 207.22 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15257 | 0.15257 | 0.15257 | 0.0 | 0.07 Output | 0.00022042 | 0.00022042 | 0.00022042 | 0.0 | 0.00 Modify | 0.73256 | 0.73256 | 0.73256 | 0.0 | 0.35 Other | | 0.09918 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 59576.5237315267 LAMMPS calculation completed