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 = 0.005 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_616482358807_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 184.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.388 hours/ns, 5.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.11 | 184.11 | 184.11 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14747 | 0.14747 | 0.14747 | 0.0 | 0.08 Output | 0.00021875 | 0.00021875 | 0.00021875 | 0.0 | 0.00 Modify | 0.64896 | 0.64896 | 0.64896 | 0.0 | 0.35 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: 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 209.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.241 hours/ns, 4.769 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 | 208.69 | 208.69 | 208.69 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15563 | 0.15563 | 0.15563 | 0.0 | 0.07 Output | 0.00026332 | 0.00026332 | 0.00026332 | 0.0 | 0.00 Modify | 0.72212 | 0.72212 | 0.72212 | 0.0 | 0.34 Other | | 0.09983 | | | 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 227.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.142 hours/ns, 4.399 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 | 226.23 | 226.23 | 226.23 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.07 Output | 0.00026644 | 0.00026644 | 0.00026644 | 0.0 | 0.00 Modify | 0.81022 | 0.81022 | 0.81022 | 0.0 | 0.36 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: 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) = .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 -15328.468 -15328.468 -15484.222 -15484.222 301.31773 301.31773 59592.628 59592.628 -559.83403 -559.83403 4000 -15318.211 -15318.211 -15485.893 -15485.893 324.39072 324.39072 59609.51 59609.51 -970.90523 -970.90523 Loop time of 219.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.869 hours/ns, 4.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.1 | 218.1 | 218.1 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.07 Output | 0.00031707 | 0.00031707 | 0.00031707 | 0.0 | 0.00 Modify | 0.76492 | 0.76492 | 0.76492 | 0.0 | 0.35 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: 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 -15318.211 -15318.211 -15485.893 -15485.893 324.39072 324.39072 59609.51 59609.51 -970.90523 -970.90523 5000 -15325.015 -15325.015 -15483.769 -15483.769 307.12014 307.12014 59508.709 59508.709 2181.2251 2181.2251 Loop time of 229.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.682 hours/ns, 4.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.17 | 228.17 | 228.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.07 Output | 0.00025366 | 0.00025366 | 0.00025366 | 0.0 | 0.00 Modify | 0.81359 | 0.81359 | 0.81359 | 0.0 | 0.35 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 = 310.782077193408, Press = -655.603555902865 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 -15325.015 -15325.015 -15483.769 -15483.769 307.12014 307.12014 59508.709 59508.709 2181.2251 2181.2251 6000 -15322.423 -15322.423 -15482.872 -15482.872 310.39989 310.39989 59580.694 59580.694 -134.90828 -134.90828 Loop time of 195.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.394 hours/ns, 5.107 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 | 194.91 | 194.91 | 194.91 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.07 Output | 0.00018108 | 0.00018108 | 0.00018108 | 0.0 | 0.00 Modify | 0.66807 | 0.66807 | 0.66807 | 0.0 | 0.34 Other | | 0.09304 | | | 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 = 313.467367431048, Press = -46.4924102973387 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 -15322.423 -15322.423 -15482.872 -15482.872 310.39989 310.39989 59580.694 59580.694 -134.90828 -134.90828 7000 -15322.543 -15322.543 -15485.55 -15485.55 315.34736 315.34736 59573.383 59573.383 64.564416 64.564416 Loop time of 220.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.356 hours/ns, 4.527 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 | 219.82 | 219.82 | 219.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.07 Output | 0.00023729 | 0.00023729 | 0.00023729 | 0.0 | 0.00 Modify | 0.79509 | 0.79509 | 0.79509 | 0.0 | 0.36 Other | | 0.1026 | | | 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 = 313.013037218627, Press = -17.4015192149145 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 -15322.543 -15322.543 -15485.55 -15485.55 315.34736 315.34736 59573.383 59573.383 64.564416 64.564416 8000 -15323.933 -15323.933 -15487.653 -15487.653 316.7274 316.7274 59580.93 59580.93 -411.84364 -411.84364 Loop time of 218.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.565 hours/ns, 4.586 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 | 216.99 | 216.99 | 216.99 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.07 Output | 0.00018143 | 0.00018143 | 0.00018143 | 0.0 | 0.00 Modify | 0.78016 | 0.78016 | 0.78016 | 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: 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 = 313.307001412693, Press = -14.6889679631507 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 -15323.933 -15323.933 -15487.653 -15487.653 316.7274 316.7274 59580.93 59580.93 -411.84364 -411.84364 9000 -15318.741 -15318.741 -15483.637 -15483.637 319.00137 319.00137 59579.801 59579.801 124.11904 124.11904 Loop time of 229.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.713 hours/ns, 4.360 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 | 228.26 | 228.26 | 228.26 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.07 Output | 0.00018039 | 0.00018039 | 0.00018039 | 0.0 | 0.00 Modify | 0.83667 | 0.83667 | 0.83667 | 0.0 | 0.36 Other | | 0.1065 | | | 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 = 313.520869464788, Press = -14.8744495472132 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 -15318.741 -15318.741 -15483.637 -15483.637 319.00137 319.00137 59579.801 59579.801 124.11904 124.11904 10000 -15323.126 -15323.126 -15484.941 -15484.941 313.0416 313.0416 59539.18 59539.18 1105.3277 1105.3277 Loop time of 208.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.822 hours/ns, 4.804 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 | 207.18 | 207.18 | 207.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.07 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.72723 | 0.72723 | 0.72723 | 0.0 | 0.35 Other | | 0.09996 | | | 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 = 313.553147985567, Press = -9.33462371036721 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 -15323.126 -15323.126 -15484.941 -15484.941 313.0416 313.0416 59539.18 59539.18 1105.3277 1105.3277 11000 -15320.771 -15320.771 -15482.967 -15482.967 313.7793 313.7793 59606.705 59606.705 -643.25808 -643.25808 Loop time of 220.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.163 hours/ns, 4.542 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 | 219.13 | 219.13 | 219.13 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.07 Output | 0.00023798 | 0.00023798 | 0.00023798 | 0.0 | 0.00 Modify | 0.7927 | 0.7927 | 0.7927 | 0.0 | 0.36 Other | | 0.1028 | | | 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 = 313.990033821501, Press = -14.0936090806852 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 -15320.771 -15320.771 -15482.967 -15482.967 313.7793 313.7793 59606.705 59606.705 -643.25808 -643.25808 12000 -15324.519 -15324.519 -15483.264 -15483.264 307.10454 307.10454 59635.39 59635.39 -1836.4066 -1836.4066 Loop time of 209.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.254 hours/ns, 4.768 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 | 208.72 | 208.72 | 208.72 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.07 Output | 0.00018005 | 0.00018005 | 0.00018005 | 0.0 | 0.00 Modify | 0.73744 | 0.73744 | 0.73744 | 0.0 | 0.35 Other | | 0.09889 | | | 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: 311998.0 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.970809851495, Press = -10.6760496128121 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 -15324.519 -15324.519 -15483.264 -15483.264 307.10454 307.10454 59635.39 59635.39 -1836.4066 -1836.4066 13000 -15323.401 -15323.401 -15481.919 -15481.919 306.66243 306.66243 59610.699 59610.699 -767.55243 -767.55243 Loop time of 213.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.228 hours/ns, 4.690 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 | 212.21 | 212.21 | 212.21 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15643 | 0.15643 | 0.15643 | 0.0 | 0.07 Output | 0.00017927 | 0.00017927 | 0.00017927 | 0.0 | 0.00 Modify | 0.75513 | 0.75513 | 0.75513 | 0.0 | 0.35 Other | | 0.1008 | | | 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 = 314.010160986036, Press = -5.87436682175034 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 -15323.401 -15323.401 -15481.919 -15481.919 306.66243 306.66243 59610.699 59610.699 -767.55243 -767.55243 14000 -15315.834 -15315.834 -15480.249 -15480.249 318.07089 318.07089 59656.604 59656.604 -2039.6649 -2039.6649 Loop time of 220.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.371 hours/ns, 4.526 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 | 219.87 | 219.87 | 219.87 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16251 | 0.16251 | 0.16251 | 0.0 | 0.07 Output | 0.0001859 | 0.0001859 | 0.0001859 | 0.0 | 0.00 Modify | 0.79789 | 0.79789 | 0.79789 | 0.0 | 0.36 Other | | 0.1035 | | | 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: 312004.0 ave 312004 max 312004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312004 Ave neighs/atom = 78.001000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.027134282076, Press = -3.23604697843091 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 -15315.834 -15315.834 -15480.249 -15480.249 318.07089 318.07089 59656.604 59656.604 -2039.6649 -2039.6649 15000 -15325.481 -15325.481 -15486.499 -15486.499 311.49964 311.49964 59593.741 59593.741 -659.5161 -659.5161 Loop time of 223.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.198 hours/ns, 4.466 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 | 222.83 | 222.83 | 222.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16382 | 0.16382 | 0.16382 | 0.0 | 0.07 Output | 0.00048485 | 0.00048485 | 0.00048485 | 0.0 | 0.00 Modify | 0.81186 | 0.81186 | 0.81186 | 0.0 | 0.36 Other | | 0.1043 | | | 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 223.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.083 hours/ns, 4.474 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 | 222.42 | 222.42 | 222.42 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16385 | 0.16385 | 0.16385 | 0.0 | 0.07 Output | 0.00018326 | 0.00018326 | 0.00018326 | 0.0 | 0.00 Modify | 0.81316 | 0.81316 | 0.81316 | 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 = 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 217.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.400 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 | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.07 Output | 0.00018108 | 0.00018108 | 0.00018108 | 0.0 | 0.00 Modify | 0.77594 | 0.77594 | 0.77594 | 0.0 | 0.36 Other | | 0.101 | | | 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 216.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.149 hours/ns, 4.618 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 | 215.5 | 215.5 | 215.5 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15964 | 0.15964 | 0.15964 | 0.0 | 0.07 Output | 0.00018132 | 0.00018132 | 0.00018132 | 0.0 | 0.00 Modify | 0.77445 | 0.77445 | 0.77445 | 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 = 313.759098285917, 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 223.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.066 hours/ns, 4.475 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 | 222.36 | 222.36 | 222.36 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.07 Output | 0.00018217 | 0.00018217 | 0.00018217 | 0.0 | 0.00 Modify | 0.81179 | 0.81179 | 0.81179 | 0.0 | 0.36 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: 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 212.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 59.040 hours/ns, 4.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.54 | 211.54 | 211.54 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.07 Output | 0.0001796 | 0.0001796 | 0.0001796 | 0.0 | 0.00 Modify | 0.74722 | 0.74722 | 0.74722 | 0.0 | 0.35 Other | | 0.09923 | | | 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 196.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.700 hours/ns, 5.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.01 | 196.01 | 196.01 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.07 Output | 0.00027754 | 0.00027754 | 0.00027754 | 0.0 | 0.00 Modify | 0.67069 | 0.67069 | 0.67069 | 0.0 | 0.34 Other | | 0.09289 | | | 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 229.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.642 hours/ns, 4.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.01 | 228.01 | 228.01 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1656 | 0.1656 | 0.1656 | 0.0 | 0.07 Output | 0.00018247 | 0.00018247 | 0.00018247 | 0.0 | 0.00 Modify | 0.8329 | 0.8329 | 0.8329 | 0.0 | 0.36 Other | | 0.1059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312008.0 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.663887931153, Press = -3.54889720067489 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 -15300.093 -15300.093 -15473.666 -15473.666 335.79022 335.79022 59592.067 59592.067 1012.0913 1012.0913 23000 -15304.925 -15304.925 -15475.923 -15475.923 330.80695 330.80695 59639.815 59639.815 -837.61142 -837.61142 Loop time of 227.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.258 hours/ns, 4.391 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 | 226.63 | 226.63 | 226.63 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.07 Output | 0.00027933 | 0.00027933 | 0.00027933 | 0.0 | 0.00 Modify | 0.829 | 0.829 | 0.829 | 0.0 | 0.36 Other | | 0.1075 | | | 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 = 333.591648615286, Press = -3.18946470897965 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 -15304.925 -15304.925 -15475.923 -15475.923 330.80695 330.80695 59639.815 59639.815 -837.61142 -837.61142 24000 -15303.023 -15303.023 -15475.308 -15475.308 333.29665 333.29665 59648.37 59648.37 -1125.6395 -1125.6395 Loop time of 228.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.588 hours/ns, 4.368 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 | 227.8 | 227.8 | 227.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.07 Output | 0.00017709 | 0.00017709 | 0.00017709 | 0.0 | 0.00 Modify | 0.83731 | 0.83731 | 0.83731 | 0.0 | 0.37 Other | | 0.1076 | | | 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 = 333.450615501421, Press = -1.05616216060191 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 -15303.023 -15303.023 -15475.308 -15475.308 333.29665 333.29665 59648.37 59648.37 -1125.6395 -1125.6395 25000 -15309.823 -15309.823 -15480.42 -15480.42 330.03249 330.03249 59603.255 59603.255 -182.68368 -182.68368 Loop time of 221.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.472 hours/ns, 4.519 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 | 220.24 | 220.24 | 220.24 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.07 Output | 0.00017816 | 0.00017816 | 0.00017816 | 0.0 | 0.00 Modify | 0.78944 | 0.78944 | 0.78944 | 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: 312002.0 ave 312002 max 312002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312002 Ave neighs/atom = 78.000500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405323719841, Press = -0.961762821618683 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 -15309.823 -15309.823 -15480.42 -15480.42 330.03249 330.03249 59603.255 59603.255 -182.68368 -182.68368 26000 -15301.404 -15301.404 -15474.575 -15474.575 335.00997 335.00997 59523.616 59523.616 3086.6977 3086.6977 Loop time of 224.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.238 hours/ns, 4.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.71 | 195.71 | 195.71 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.07 Output | 0.00018104 | 0.00018104 | 0.00018104 | 0.0 | 0.00 Modify | 0.67504 | 0.67504 | 0.67504 | 0.0 | 0.34 Other | | 0.09384 | | | 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 214.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.722 hours/ns, 4.651 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 | 213.98 | 213.98 | 213.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15777 | 0.15777 | 0.15777 | 0.0 | 0.07 Output | 0.00023461 | 0.00023461 | 0.00023461 | 0.0 | 0.00 Modify | 0.76144 | 0.76144 | 0.76144 | 0.0 | 0.35 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: 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 217.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.547 hours/ns, 4.588 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 | 216.93 | 216.93 | 216.93 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.07 Output | 0.00018188 | 0.00018188 | 0.00018188 | 0.0 | 0.00 Modify | 0.77915 | 0.77915 | 0.77915 | 0.0 | 0.36 Other | | 0.1019 | | | 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 217.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.508 hours/ns, 4.591 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 | 216.78 | 216.78 | 216.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.07 Output | 0.00024507 | 0.00024507 | 0.00024507 | 0.0 | 0.00 Modify | 0.78193 | 0.78193 | 0.78193 | 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: 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 226.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.909 hours/ns, 4.416 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 | 225.38 | 225.38 | 225.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.07 Output | 0.00021523 | 0.00021523 | 0.00021523 | 0.0 | 0.00 Modify | 0.82174 | 0.82174 | 0.82174 | 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 = 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 215.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.730 hours/ns, 4.651 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 | 214 | 214 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15741 | 0.15741 | 0.15741 | 0.0 | 0.07 Output | 0.00017938 | 0.00017938 | 0.00017938 | 0.0 | 0.00 Modify | 0.76357 | 0.76357 | 0.76357 | 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: 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 205.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.977 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 | 204.15 | 204.15 | 204.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.07 Output | 0.00022208 | 0.00022208 | 0.00022208 | 0.0 | 0.00 Modify | 0.71452 | 0.71452 | 0.71452 | 0.0 | 0.35 Other | | 0.09816 | | | 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 226.469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.908 hours/ns, 4.416 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 | 225.37 | 225.37 | 225.37 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.07 Output | 0.00024683 | 0.00024683 | 0.00024683 | 0.0 | 0.00 Modify | 0.82494 | 0.82494 | 0.82494 | 0.0 | 0.36 Other | | 0.1048 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 210.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.432 hours/ns, 4.754 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 | 209.35 | 209.35 | 209.35 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.07 Output | 0.00024729 | 0.00024729 | 0.00024729 | 0.0 | 0.00 Modify | 0.74475 | 0.74475 | 0.74475 | 0.0 | 0.35 Other | | 0.1005 | | | 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 222.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.787 hours/ns, 4.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.37 | 221.37 | 221.37 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.07 Output | 0.00022337 | 0.00022337 | 0.00022337 | 0.0 | 0.00 Modify | 0.79994 | 0.79994 | 0.79994 | 0.0 | 0.36 Other | | 0.1049 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 223.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 61.981 hours/ns, 4.482 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.07 | 222.07 | 222.07 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.07 Output | 0.00025577 | 0.00025577 | 0.00025577 | 0.0 | 0.00 Modify | 0.79737 | 0.79737 | 0.79737 | 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: 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 211.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.714 hours/ns, 4.731 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 | 210.36 | 210.36 | 210.36 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.07 Output | 0.00027284 | 0.00027284 | 0.00027284 | 0.0 | 0.00 Modify | 0.74868 | 0.74868 | 0.74868 | 0.0 | 0.35 Other | | 0.09961 | | | 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 222.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.841 hours/ns, 4.492 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.55 | 221.55 | 221.55 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.07 Output | 0.00018184 | 0.00018184 | 0.00018184 | 0.0 | 0.00 Modify | 0.80512 | 0.80512 | 0.80512 | 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: 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 221.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.587 hours/ns, 4.510 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 | 220.64 | 220.64 | 220.64 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16478 | 0.16478 | 0.16478 | 0.0 | 0.07 Output | 0.00017772 | 0.00017772 | 0.00017772 | 0.0 | 0.00 Modify | 0.80452 | 0.80452 | 0.80452 | 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 = 313.523414541086, 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 222.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.816 hours/ns, 4.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.46 | 221.46 | 221.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.07 Output | 0.00018474 | 0.00018474 | 0.00018474 | 0.0 | 0.00 Modify | 0.80983 | 0.80983 | 0.80983 | 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: 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 227.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.278 hours/ns, 4.390 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 | 226.7 | 226.7 | 226.7 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16584 | 0.16584 | 0.16584 | 0.0 | 0.07 Output | 0.00058353 | 0.00058353 | 0.00058353 | 0.0 | 0.00 Modify | 0.83285 | 0.83285 | 0.83285 | 0.0 | 0.37 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: 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 225.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.721 hours/ns, 4.429 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 | 224.7 | 224.7 | 224.7 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.07 Output | 0.00017989 | 0.00017989 | 0.00017989 | 0.0 | 0.00 Modify | 0.82089 | 0.82089 | 0.82089 | 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: 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 224.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.406 hours/ns, 4.451 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.57 | 223.57 | 223.57 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16537 | 0.16537 | 0.16537 | 0.0 | 0.07 Output | 0.00027497 | 0.00027497 | 0.00027497 | 0.0 | 0.00 Modify | 0.81645 | 0.81645 | 0.81645 | 0.0 | 0.36 Other | | 0.1041 | | | 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 221.111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.420 hours/ns, 4.523 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 | 220.04 | 220.04 | 220.04 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.07 Output | 0.00018364 | 0.00018364 | 0.00018364 | 0.0 | 0.00 Modify | 0.80154 | 0.80154 | 0.80154 | 0.0 | 0.36 Other | | 0.1052 | | | 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 226.481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 62.911 hours/ns, 4.415 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 | 225.39 | 225.39 | 225.39 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16651 | 0.16651 | 0.16651 | 0.0 | 0.07 Output | 0.00024827 | 0.00024827 | 0.00024827 | 0.0 | 0.00 Modify | 0.82343 | 0.82343 | 0.82343 | 0.0 | 0.36 Other | | 0.1057 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 229.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.716 hours/ns, 4.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.27 | 228.27 | 228.27 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.07 Output | 0.00022436 | 0.00022436 | 0.00022436 | 0.0 | 0.00 Modify | 0.83533 | 0.83533 | 0.83533 | 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: 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 228.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.578 hours/ns, 4.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.78 | 227.78 | 227.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16599 | 0.16599 | 0.16599 | 0.0 | 0.07 Output | 0.0002191 | 0.0002191 | 0.0002191 | 0.0 | 0.00 Modify | 0.8302 | 0.8302 | 0.8302 | 0.0 | 0.36 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: 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 228.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.527 hours/ns, 4.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.58 | 227.58 | 227.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1675 | 0.1675 | 0.1675 | 0.0 | 0.07 Output | 0.00018055 | 0.00018055 | 0.00018055 | 0.0 | 0.00 Modify | 0.83786 | 0.83786 | 0.83786 | 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 = 313.461135220044, 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 229.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.851 hours/ns, 4.350 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 | 228.75 | 228.75 | 228.75 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16756 | 0.16756 | 0.16756 | 0.0 | 0.07 Output | 0.00025008 | 0.00025008 | 0.00025008 | 0.0 | 0.00 Modify | 0.83863 | 0.83863 | 0.83863 | 0.0 | 0.36 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 224.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.487 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 | 223.87 | 223.87 | 223.87 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.07 Output | 0.00017761 | 0.00017761 | 0.00017761 | 0.0 | 0.00 Modify | 0.8116 | 0.8116 | 0.8116 | 0.0 | 0.36 Other | | 0.1043 | | | 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 230.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.032 hours/ns, 4.338 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.4 | 229.4 | 229.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16823 | 0.16823 | 0.16823 | 0.0 | 0.07 Output | 0.00027014 | 0.00027014 | 0.00027014 | 0.0 | 0.00 Modify | 0.83706 | 0.83706 | 0.83706 | 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: 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 227.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.227 hours/ns, 4.393 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 | 226.51 | 226.51 | 226.51 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.07 Output | 0.00022842 | 0.00022842 | 0.00022842 | 0.0 | 0.00 Modify | 0.82872 | 0.82872 | 0.82872 | 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: 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 223.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.036 hours/ns, 4.478 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 | 222.26 | 222.26 | 222.26 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.07 Output | 0.00018518 | 0.00018518 | 0.00018518 | 0.0 | 0.00 Modify | 0.8043 | 0.8043 | 0.8043 | 0.0 | 0.36 Other | | 0.1041 | | | 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 215.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.805 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 | 214.27 | 214.27 | 214.27 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.07 Output | 0.00023373 | 0.00023373 | 0.00023373 | 0.0 | 0.00 Modify | 0.76921 | 0.76921 | 0.76921 | 0.0 | 0.36 Other | | 0.1014 | | | 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 228.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.598 hours/ns, 4.368 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 | 227.85 | 227.85 | 227.85 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1658 | 0.1658 | 0.1658 | 0.0 | 0.07 Output | 0.00022187 | 0.00022187 | 0.00022187 | 0.0 | 0.00 Modify | 0.83415 | 0.83415 | 0.83415 | 0.0 | 0.36 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: 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 219.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.027 hours/ns, 4.552 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 | 218.65 | 218.65 | 218.65 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15976 | 0.15976 | 0.15976 | 0.0 | 0.07 Output | 0.00018376 | 0.00018376 | 0.00018376 | 0.0 | 0.00 Modify | 0.78658 | 0.78658 | 0.78658 | 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: 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 195.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.393 hours/ns, 5.107 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 | 194.9 | 194.9 | 194.9 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14686 | 0.14686 | 0.14686 | 0.0 | 0.08 Output | 0.0001827 | 0.0001827 | 0.0001827 | 0.0 | 0.00 Modify | 0.67238 | 0.67238 | 0.67238 | 0.0 | 0.34 Other | | 0.09383 | | | 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 210.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.521 hours/ns, 4.747 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 | 209.68 | 209.68 | 209.68 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.07 Output | 0.00023467 | 0.00023467 | 0.00023467 | 0.0 | 0.00 Modify | 0.74419 | 0.74419 | 0.74419 | 0.0 | 0.35 Other | | 0.1011 | | | 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 228.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.483 hours/ns, 4.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.43 | 227.43 | 227.43 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16616 | 0.16616 | 0.16616 | 0.0 | 0.07 Output | 0.00021823 | 0.00021823 | 0.00021823 | 0.0 | 0.00 Modify | 0.83512 | 0.83512 | 0.83512 | 0.0 | 0.37 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: 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 225.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.773 hours/ns, 4.425 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 | 224.9 | 224.9 | 224.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16384 | 0.16384 | 0.16384 | 0.0 | 0.07 Output | 0.00023569 | 0.00023569 | 0.00023569 | 0.0 | 0.00 Modify | 0.81735 | 0.81735 | 0.81735 | 0.0 | 0.36 Other | | 0.1057 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 216.512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.142 hours/ns, 4.619 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 | 215.47 | 215.47 | 215.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15994 | 0.15994 | 0.15994 | 0.0 | 0.07 Output | 0.00023003 | 0.00023003 | 0.00023003 | 0.0 | 0.00 Modify | 0.78038 | 0.78038 | 0.78038 | 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: 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 209.203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.112 hours/ns, 4.780 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 | 208.21 | 208.21 | 208.21 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1559 | 0.1559 | 0.1559 | 0.0 | 0.07 Output | 0.00023235 | 0.00023235 | 0.00023235 | 0.0 | 0.00 Modify | 0.74006 | 0.74006 | 0.74006 | 0.0 | 0.35 Other | | 0.09902 | | | 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 227.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.085 hours/ns, 4.403 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 | 226 | 226 | 226 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1662 | 0.1662 | 0.1662 | 0.0 | 0.07 Output | 0.00018357 | 0.00018357 | 0.00018357 | 0.0 | 0.00 Modify | 0.83295 | 0.83295 | 0.83295 | 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: 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 228.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.349 hours/ns, 4.385 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 | 226.94 | 226.94 | 226.94 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 0.07 Output | 0.00023475 | 0.00023475 | 0.00023475 | 0.0 | 0.00 Modify | 0.83796 | 0.83796 | 0.83796 | 0.0 | 0.37 Other | | 0.1065 | | | 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 216.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.099 hours/ns, 4.622 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.33 | 215.33 | 215.33 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.07 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.76827 | 0.76827 | 0.76827 | 0.0 | 0.36 Other | | 0.1013 | | | 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 227.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.169 hours/ns, 4.397 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 | 226.3 | 226.3 | 226.3 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16758 | 0.16758 | 0.16758 | 0.0 | 0.07 Output | 0.00023145 | 0.00023145 | 0.00023145 | 0.0 | 0.00 Modify | 0.83055 | 0.83055 | 0.83055 | 0.0 | 0.37 Other | | 0.1083 | | | 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 225.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.556 hours/ns, 4.440 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 | 224.12 | 224.12 | 224.12 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16348 | 0.16348 | 0.16348 | 0.0 | 0.07 Output | 0.00048574 | 0.00048574 | 0.00048574 | 0.0 | 0.00 Modify | 0.81494 | 0.81494 | 0.81494 | 0.0 | 0.36 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: 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 194.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.918 hours/ns, 5.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.21 | 193.21 | 193.21 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1434 | 0.1434 | 0.1434 | 0.0 | 0.07 Output | 0.00017848 | 0.00017848 | 0.00017848 | 0.0 | 0.00 Modify | 0.66069 | 0.66069 | 0.66069 | 0.0 | 0.34 Other | | 0.09543 | | | 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 218.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.701 hours/ns, 4.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.48 | 217.48 | 217.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.07 Output | 0.00018199 | 0.00018199 | 0.00018199 | 0.0 | 0.00 Modify | 0.78463 | 0.78463 | 0.78463 | 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: 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 230.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.107 hours/ns, 4.333 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 | 229.67 | 229.67 | 229.67 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16869 | 0.16869 | 0.16869 | 0.0 | 0.07 Output | 0.00023791 | 0.00023791 | 0.00023791 | 0.0 | 0.00 Modify | 0.84464 | 0.84464 | 0.84464 | 0.0 | 0.37 Other | | 0.1051 | | | 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 230.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.068 hours/ns, 4.336 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.52 | 229.52 | 229.52 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16789 | 0.16789 | 0.16789 | 0.0 | 0.07 Output | 0.00018115 | 0.00018115 | 0.00018115 | 0.0 | 0.00 Modify | 0.844 | 0.844 | 0.844 | 0.0 | 0.37 Other | | 0.1065 | | | 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 222.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.811 hours/ns, 4.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.44 | 221.44 | 221.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.07 Output | 0.00025769 | 0.00025769 | 0.00025769 | 0.0 | 0.00 Modify | 0.81063 | 0.81063 | 0.81063 | 0.0 | 0.36 Other | | 0.1039 | | | 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 218.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.830 hours/ns, 4.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.93 | 217.93 | 217.93 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.07 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.78757 | 0.78757 | 0.78757 | 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: 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 223.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 61.962 hours/ns, 4.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.98 | 221.98 | 221.98 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1647 | 0.1647 | 0.1647 | 0.0 | 0.07 Output | 0.00030555 | 0.00030555 | 0.00030555 | 0.0 | 0.00 Modify | 0.81139 | 0.81139 | 0.81139 | 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: 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 201.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.032 hours/ns, 4.957 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 | 200.77 | 200.77 | 200.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.08 Output | 0.00018133 | 0.00018133 | 0.00018133 | 0.0 | 0.00 Modify | 0.70346 | 0.70346 | 0.70346 | 0.0 | 0.35 Other | | 0.09553 | | | 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 197.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.884 hours/ns, 5.061 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 | 196.66 | 196.66 | 196.66 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.08 Output | 0.00018146 | 0.00018146 | 0.00018146 | 0.0 | 0.00 Modify | 0.68132 | 0.68132 | 0.68132 | 0.0 | 0.34 Other | | 0.09518 | | | 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 201.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.016 hours/ns, 4.959 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.7 | 200.7 | 200.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.08 Output | 0.0001831 | 0.0001831 | 0.0001831 | 0.0 | 0.00 Modify | 0.70714 | 0.70714 | 0.70714 | 0.0 | 0.35 Other | | 0.09864 | | | 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 225.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.681 hours/ns, 4.432 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 | 224.56 | 224.56 | 224.56 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16773 | 0.16773 | 0.16773 | 0.0 | 0.07 Output | 0.00028669 | 0.00028669 | 0.00028669 | 0.0 | 0.00 Modify | 0.82177 | 0.82177 | 0.82177 | 0.0 | 0.36 Other | | 0.1049 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 226.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 63.017 hours/ns, 4.408 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.76 | 225.76 | 225.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16731 | 0.16731 | 0.16731 | 0.0 | 0.07 Output | 0.00017679 | 0.00017679 | 0.00017679 | 0.0 | 0.00 Modify | 0.82828 | 0.82828 | 0.82828 | 0.0 | 0.37 Other | | 0.1056 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 222.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.748 hours/ns, 4.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.22 | 221.22 | 221.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.07 Output | 0.0001803 | 0.0001803 | 0.0001803 | 0.0 | 0.00 Modify | 0.806 | 0.806 | 0.806 | 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: 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 209.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.188 hours/ns, 4.774 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 | 208.48 | 208.48 | 208.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15785 | 0.15785 | 0.15785 | 0.0 | 0.08 Output | 0.00018275 | 0.00018275 | 0.00018275 | 0.0 | 0.00 Modify | 0.74316 | 0.74316 | 0.74316 | 0.0 | 0.35 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 229.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.727 hours/ns, 4.359 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 | 228.29 | 228.29 | 228.29 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17086 | 0.17086 | 0.17086 | 0.0 | 0.07 Output | 0.00017843 | 0.00017843 | 0.00017843 | 0.0 | 0.00 Modify | 0.84647 | 0.84647 | 0.84647 | 0.0 | 0.37 Other | | 0.1063 | | | 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 227.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.214 hours/ns, 4.394 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 | 226.46 | 226.46 | 226.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 0.07 Output | 0.00017871 | 0.00017871 | 0.00017871 | 0.0 | 0.00 Modify | 0.8329 | 0.8329 | 0.8329 | 0.0 | 0.37 Other | | 0.1051 | | | 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 216.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.009 hours/ns, 4.629 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215 | 215 | 215 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15882 | 0.15882 | 0.15882 | 0.0 | 0.07 Output | 0.00017777 | 0.00017777 | 0.00017777 | 0.0 | 0.00 Modify | 0.77299 | 0.77299 | 0.77299 | 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: 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 213.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.181 hours/ns, 4.694 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 | 212.03 | 212.03 | 212.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.07 Output | 0.0002291 | 0.0002291 | 0.0002291 | 0.0 | 0.00 Modify | 0.75694 | 0.75694 | 0.75694 | 0.0 | 0.36 Other | | 0.1012 | | | 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 210.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.514 hours/ns, 4.747 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 | 209.64 | 209.64 | 209.64 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15755 | 0.15755 | 0.15755 | 0.0 | 0.07 Output | 0.00024816 | 0.00024816 | 0.00024816 | 0.0 | 0.00 Modify | 0.75371 | 0.75371 | 0.75371 | 0.0 | 0.36 Other | | 0.1013 | | | 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 208.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 58.006 hours/ns, 4.789 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 | 207.83 | 207.83 | 207.83 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.07 Output | 0.00022661 | 0.00022661 | 0.00022661 | 0.0 | 0.00 Modify | 0.7382 | 0.7382 | 0.7382 | 0.0 | 0.35 Other | | 0.09913 | | | 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 217.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.512 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 | 216.79 | 216.79 | 216.79 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15795 | 0.15795 | 0.15795 | 0.0 | 0.07 Output | 0.00018222 | 0.00018222 | 0.00018222 | 0.0 | 0.00 Modify | 0.7872 | 0.7872 | 0.7872 | 0.0 | 0.36 Other | | 0.1027 | | | 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 217.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.546 hours/ns, 4.588 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 | 216.92 | 216.92 | 216.92 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15777 | 0.15777 | 0.15777 | 0.0 | 0.07 Output | 0.00028267 | 0.00028267 | 0.00028267 | 0.0 | 0.00 Modify | 0.78457 | 0.78457 | 0.78457 | 0.0 | 0.36 Other | | 0.1013 | | | 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 226.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.862 hours/ns, 4.419 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 | 225.22 | 225.22 | 225.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.07 Output | 0.00024764 | 0.00024764 | 0.00024764 | 0.0 | 0.00 Modify | 0.81708 | 0.81708 | 0.81708 | 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: 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 227.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.307 hours/ns, 4.388 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 | 226.8 | 226.8 | 226.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16368 | 0.16368 | 0.16368 | 0.0 | 0.07 Output | 0.00024245 | 0.00024245 | 0.00024245 | 0.0 | 0.00 Modify | 0.8394 | 0.8394 | 0.8394 | 0.0 | 0.37 Other | | 0.1049 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 229.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.649 hours/ns, 4.364 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 | 228.03 | 228.03 | 228.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16357 | 0.16357 | 0.16357 | 0.0 | 0.07 Output | 0.00018284 | 0.00018284 | 0.00018284 | 0.0 | 0.00 Modify | 0.83782 | 0.83782 | 0.83782 | 0.0 | 0.37 Other | | 0.1056 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 229.463 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.740 hours/ns, 4.358 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 | 228.35 | 228.35 | 228.35 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16393 | 0.16393 | 0.16393 | 0.0 | 0.07 Output | 0.00017878 | 0.00017878 | 0.00017878 | 0.0 | 0.00 Modify | 0.83977 | 0.83977 | 0.83977 | 0.0 | 0.37 Other | | 0.1051 | | | 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 220.513 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.254 hours/ns, 4.535 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 | 219.46 | 219.46 | 219.46 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.07 Output | 0.00017916 | 0.00017916 | 0.00017916 | 0.0 | 0.00 Modify | 0.79586 | 0.79586 | 0.79586 | 0.0 | 0.36 Other | | 0.1027 | | | 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 210.193 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.387 hours/ns, 4.758 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 | 209.2 | 209.2 | 209.2 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.07 Output | 0.00022389 | 0.00022389 | 0.00022389 | 0.0 | 0.00 Modify | 0.74379 | 0.74379 | 0.74379 | 0.0 | 0.35 Other | | 0.09939 | | | 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 193.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.878 hours/ns, 5.156 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 | 193.06 | 193.06 | 193.06 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14063 | 0.14063 | 0.14063 | 0.0 | 0.07 Output | 0.00023049 | 0.00023049 | 0.00023049 | 0.0 | 0.00 Modify | 0.66569 | 0.66569 | 0.66569 | 0.0 | 0.34 Other | | 0.09413 | | | 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 193.393 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.720 hours/ns, 5.171 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 | 192.49 | 192.49 | 192.49 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14101 | 0.14101 | 0.14101 | 0.0 | 0.07 Output | 0.00017754 | 0.00017754 | 0.00017754 | 0.0 | 0.00 Modify | 0.66407 | 0.66407 | 0.66407 | 0.0 | 0.34 Other | | 0.09402 | | | 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 194.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.926 hours/ns, 5.151 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 | 193.23 | 193.23 | 193.23 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14047 | 0.14047 | 0.14047 | 0.0 | 0.07 Output | 0.00017957 | 0.00017957 | 0.00017957 | 0.0 | 0.00 Modify | 0.66567 | 0.66567 | 0.66567 | 0.0 | 0.34 Other | | 0.09511 | | | 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 193.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.657 hours/ns, 5.177 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 | 192.27 | 192.27 | 192.27 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14046 | 0.14046 | 0.14046 | 0.0 | 0.07 Output | 0.0001791 | 0.0001791 | 0.0001791 | 0.0 | 0.00 Modify | 0.66496 | 0.66496 | 0.66496 | 0.0 | 0.34 Other | | 0.09433 | | | 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 193.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.776 hours/ns, 5.165 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 | 192.69 | 192.69 | 192.69 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1411 | 0.1411 | 0.1411 | 0.0 | 0.07 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.66659 | 0.66659 | 0.66659 | 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: 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 194.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.943 hours/ns, 5.149 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 | 193.29 | 193.29 | 193.29 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14055 | 0.14055 | 0.14055 | 0.0 | 0.07 Output | 0.00017888 | 0.00017888 | 0.00017888 | 0.0 | 0.00 Modify | 0.66595 | 0.66595 | 0.66595 | 0.0 | 0.34 Other | | 0.09499 | | | 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 194.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.897 hours/ns, 5.154 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 | 193.13 | 193.13 | 193.13 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14117 | 0.14117 | 0.14117 | 0.0 | 0.07 Output | 0.00017778 | 0.00017778 | 0.00017778 | 0.0 | 0.00 Modify | 0.66753 | 0.66753 | 0.66753 | 0.0 | 0.34 Other | | 0.09441 | | | 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