LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 27848.1293284656 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_072444764353_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 27848.129 27848.129 3301.722 3301.722 1000 -10419.081 -10419.081 -10513.329 -10513.329 364.75042 364.75042 28027.438 28027.438 2352.0979 2352.0979 Loop time of 95.8325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.620 hours/ns, 10.435 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 | 95.35 | 95.35 | 95.35 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075805 | 0.075805 | 0.075805 | 0.0 | 0.08 Output | 0.00025398 | 0.00025398 | 0.00025398 | 0.0 | 0.00 Modify | 0.35004 | 0.35004 | 0.35004 | 0.0 | 0.37 Other | | 0.05658 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10419.081 -10419.081 -10513.329 -10513.329 364.75042 364.75042 28027.438 28027.438 2352.0979 2352.0979 2000 -10424.605 -10424.605 -10506.967 -10506.967 318.74884 318.74884 28034.493 28034.493 2059.342 2059.342 Loop time of 101.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.853 ns/day, 28.136 hours/ns, 9.873 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 | 100.8 | 100.8 | 100.8 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079575 | 0.079575 | 0.079575 | 0.0 | 0.08 Output | 0.00020166 | 0.00020166 | 0.00020166 | 0.0 | 0.00 Modify | 0.35338 | 0.35338 | 0.35338 | 0.0 | 0.35 Other | | 0.05733 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119042 ave 119042 max 119042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119042 Ave neighs/atom = 59.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10424.605 -10424.605 -10506.967 -10506.967 318.74884 318.74884 28034.493 28034.493 2059.342 2059.342 3000 -10422.794 -10422.794 -10508.979 -10508.979 333.54521 333.54521 28057.409 28057.409 503.46165 503.46165 Loop time of 101.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.853 ns/day, 28.141 hours/ns, 9.871 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 | 100.82 | 100.82 | 100.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079049 | 0.079049 | 0.079049 | 0.0 | 0.08 Output | 0.00020406 | 0.00020406 | 0.00020406 | 0.0 | 0.00 Modify | 0.35336 | 0.35336 | 0.35336 | 0.0 | 0.35 Other | | 0.05773 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119192 ave 119192 max 119192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119192 Ave neighs/atom = 59.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10422.794 -10422.794 -10508.979 -10508.979 333.54521 333.54521 28057.409 28057.409 503.46165 503.46165 4000 -10422.425 -10422.425 -10511.178 -10511.178 343.48372 343.48372 28061.541 28061.541 822.23562 822.23562 Loop time of 102.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.361 hours/ns, 9.794 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 | 101.61 | 101.61 | 101.61 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079556 | 0.079556 | 0.079556 | 0.0 | 0.08 Output | 0.00023854 | 0.00023854 | 0.00023854 | 0.0 | 0.00 Modify | 0.35487 | 0.35487 | 0.35487 | 0.0 | 0.35 Other | | 0.05779 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119230 ave 119230 max 119230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119230 Ave neighs/atom = 59.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10422.425 -10422.425 -10511.178 -10511.178 343.48372 343.48372 28061.541 28061.541 822.23562 822.23562 5000 -10421.425 -10421.425 -10510.163 -10510.163 343.42183 343.42183 28089.933 28089.933 -1196.1121 -1196.1121 Loop time of 102.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.454 hours/ns, 9.762 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 | 101.94 | 101.94 | 101.94 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079337 | 0.079337 | 0.079337 | 0.0 | 0.08 Output | 0.00016488 | 0.00016488 | 0.00016488 | 0.0 | 0.00 Modify | 0.35896 | 0.35896 | 0.35896 | 0.0 | 0.35 Other | | 0.05828 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118968 ave 118968 max 118968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118968 Ave neighs/atom = 59.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.915292260882, Press = -1244.97124405657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10421.425 -10421.425 -10510.163 -10510.163 343.42183 343.42183 28089.933 28089.933 -1196.1121 -1196.1121 6000 -10422.904 -10422.904 -10507.773 -10507.773 328.45059 328.45059 28127.538 28127.538 -3161.8561 -3161.8561 Loop time of 101.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.162 hours/ns, 9.863 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 | 100.87 | 100.87 | 100.87 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078618 | 0.078618 | 0.078618 | 0.0 | 0.08 Output | 0.00016527 | 0.00016527 | 0.00016527 | 0.0 | 0.00 Modify | 0.37446 | 0.37446 | 0.37446 | 0.0 | 0.37 Other | | 0.05754 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119032 ave 119032 max 119032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119032 Ave neighs/atom = 59.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.177737568654, Press = -110.892895304764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10422.904 -10422.904 -10507.773 -10507.773 328.45059 328.45059 28127.538 28127.538 -3161.8561 -3161.8561 7000 -10422.374 -10422.374 -10505.614 -10505.614 322.14918 322.14918 28113.089 28113.089 -2030.9023 -2030.9023 Loop time of 102.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.587 hours/ns, 9.717 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 | 102.4 | 102.4 | 102.4 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079688 | 0.079688 | 0.079688 | 0.0 | 0.08 Output | 0.00016792 | 0.00016792 | 0.00016792 | 0.0 | 0.00 Modify | 0.37923 | 0.37923 | 0.37923 | 0.0 | 0.37 Other | | 0.058 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118984 ave 118984 max 118984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118984 Ave neighs/atom = 59.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.695364795133, Press = -27.1113365174824 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10422.374 -10422.374 -10505.614 -10505.614 322.14918 322.14918 28113.089 28113.089 -2030.9023 -2030.9023 8000 -10424.997 -10424.997 -10511.972 -10511.972 336.60208 336.60208 28097.587 28097.587 -1685.4053 -1685.4053 Loop time of 105.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.257 hours/ns, 9.494 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 | 104.79 | 104.79 | 104.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082123 | 0.082123 | 0.082123 | 0.0 | 0.08 Output | 0.00016657 | 0.00016657 | 0.00016657 | 0.0 | 0.00 Modify | 0.39533 | 0.39533 | 0.39533 | 0.0 | 0.38 Other | | 0.05915 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3177 ave 3177 max 3177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119034 ave 119034 max 119034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119034 Ave neighs/atom = 59.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.933731200745, Press = -5.02784152346252 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10424.997 -10424.997 -10511.972 -10511.972 336.60208 336.60208 28097.587 28097.587 -1685.4053 -1685.4053 9000 -10422.162 -10422.162 -10508.327 -10508.327 333.46943 333.46943 28090.328 28090.328 -974.40298 -974.40298 Loop time of 102.879 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.578 hours/ns, 9.720 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 | 102.36 | 102.36 | 102.36 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079888 | 0.079888 | 0.079888 | 0.0 | 0.08 Output | 0.0001658 | 0.0001658 | 0.0001658 | 0.0 | 0.00 Modify | 0.38175 | 0.38175 | 0.38175 | 0.0 | 0.37 Other | | 0.05843 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118968 ave 118968 max 118968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118968 Ave neighs/atom = 59.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.98977942597, Press = -1.64655899975162 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10422.162 -10422.162 -10508.327 -10508.327 333.46943 333.46943 28090.328 28090.328 -974.40298 -974.40298 10000 -10422.364 -10422.364 -10508.756 -10508.756 334.34648 334.34648 28070.905 28070.905 185.19428 185.19428 Loop time of 104.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 29.000 hours/ns, 9.578 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 | 103.87 | 103.87 | 103.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079965 | 0.079965 | 0.079965 | 0.0 | 0.08 Output | 0.00016508 | 0.00016508 | 0.00016508 | 0.0 | 0.00 Modify | 0.39191 | 0.39191 | 0.39191 | 0.0 | 0.38 Other | | 0.05917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118984 ave 118984 max 118984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118984 Ave neighs/atom = 59.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Tem = 312.830492951018, Press = 7.44855950724131 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10430.123 -10430.123 -10511.723 -10511.723 315.79966 315.79966 28056.976 28056.976 293.20793 293.20793 11000 -10434.517 -10434.517 -10514.856 -10514.856 310.9198 310.9198 28068.982 28068.982 -823.08698 -823.08698 Loop time of 104.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.039 hours/ns, 9.566 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 | 104.01 | 104.01 | 104.01 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082147 | 0.082147 | 0.082147 | 0.0 | 0.08 Output | 0.00016512 | 0.00016512 | 0.00016512 | 0.0 | 0.00 Modify | 0.39317 | 0.39317 | 0.39317 | 0.0 | 0.38 Other | | 0.05845 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118956 ave 118956 max 118956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118956 Ave neighs/atom = 59.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.215508209404, Press = 5.20560208059489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10434.517 -10434.517 -10514.856 -10514.856 310.9198 310.9198 28068.982 28068.982 -823.08698 -823.08698 12000 -10430.286 -10430.286 -10511.131 -10511.131 312.87933 312.87933 28083.542 28083.542 -1129.1846 -1129.1846 Loop time of 104.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.962 hours/ns, 9.591 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 | 103.73 | 103.73 | 103.73 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081984 | 0.081984 | 0.081984 | 0.0 | 0.08 Output | 0.00016564 | 0.00016564 | 0.00016564 | 0.0 | 0.00 Modify | 0.38896 | 0.38896 | 0.38896 | 0.0 | 0.37 Other | | 0.0581 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560519525553, Press = 2.87619586645743 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10430.286 -10430.286 -10511.131 -10511.131 312.87933 312.87933 28083.542 28083.542 -1129.1846 -1129.1846 13000 -10432.251 -10432.251 -10515.586 -10515.586 322.51796 322.51796 28078.597 28078.597 -1378.353 -1378.353 Loop time of 105.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.356 hours/ns, 9.462 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 | 105.14 | 105.14 | 105.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082687 | 0.082687 | 0.082687 | 0.0 | 0.08 Output | 0.00016413 | 0.00016413 | 0.00016413 | 0.0 | 0.00 Modify | 0.39655 | 0.39655 | 0.39655 | 0.0 | 0.38 Other | | 0.05902 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410614210507, Press = -1.09559207925453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10432.251 -10432.251 -10515.586 -10515.586 322.51796 322.51796 28078.597 28078.597 -1378.353 -1378.353 14000 -10435.074 -10435.074 -10513.584 -10509.87 348.82258 348.82258 28037.011 28037.011 1794.7874 1794.7874 Loop time of 103.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.613 hours/ns, 9.708 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 | 102.49 | 102.49 | 102.49 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079282 | 0.079282 | 0.079282 | 0.0 | 0.08 Output | 0.00043337 | 0.00043337 | 0.00043337 | 0.0 | 0.00 Modify | 0.38115 | 0.38115 | 0.38115 | 0.0 | 0.37 Other | | 0.05793 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119212 ave 119212 max 119212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119212 Ave neighs/atom = 59.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.390550161016, Press = -3.99552404864733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10419.737 -10419.737 -10509.87 -10509.87 348.82258 348.82258 28037.011 28037.011 1794.7874 1794.7874 15000 -10423.631 -10423.631 -10509.918 -10509.918 333.93912 333.93912 28031.861 28031.861 2074.2301 2074.2301 Loop time of 104.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.119 hours/ns, 9.540 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 | 104.3 | 104.3 | 104.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080357 | 0.080357 | 0.080357 | 0.0 | 0.08 Output | 0.00016533 | 0.00016533 | 0.00016533 | 0.0 | 0.00 Modify | 0.39071 | 0.39071 | 0.39071 | 0.0 | 0.37 Other | | 0.05856 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119192 ave 119192 max 119192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119192 Ave neighs/atom = 59.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.634484996425, Press = -5.67583464930521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10423.631 -10423.631 -10509.918 -10509.918 333.93912 333.93912 28031.861 28031.861 2074.2301 2074.2301 16000 -10420.744 -10420.744 -10505.375 -10505.375 327.5297 327.5297 28047.119 28047.119 1517.6247 1517.6247 Loop time of 106.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.543 hours/ns, 9.403 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 | 105.81 | 105.81 | 105.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082607 | 0.082607 | 0.082607 | 0.0 | 0.08 Output | 0.00016885 | 0.00016885 | 0.00016885 | 0.0 | 0.00 Modify | 0.39972 | 0.39972 | 0.39972 | 0.0 | 0.38 Other | | 0.05988 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119126 ave 119126 max 119126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119126 Ave neighs/atom = 59.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832501548456, Press = -6.57915117400915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10420.744 -10420.744 -10505.375 -10505.375 327.5297 327.5297 28047.119 28047.119 1517.6247 1517.6247 17000 -10424.127 -10424.127 -10508.401 -10508.401 326.14896 326.14896 28063.208 28063.208 218.98199 218.98199 Loop time of 103.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.820 hours/ns, 9.638 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 | 103.23 | 103.23 | 103.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080141 | 0.080141 | 0.080141 | 0.0 | 0.08 Output | 0.00016473 | 0.00016473 | 0.00016473 | 0.0 | 0.00 Modify | 0.38609 | 0.38609 | 0.38609 | 0.0 | 0.37 Other | | 0.05846 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119066 ave 119066 max 119066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119066 Ave neighs/atom = 59.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892442406598, Press = -5.8119013974946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10424.127 -10424.127 -10508.401 -10508.401 326.14896 326.14896 28063.208 28063.208 218.98199 218.98199 18000 -10420.846 -10420.846 -10506.746 -10506.746 332.44035 332.44035 28078.924 28078.924 -281.53361 -281.53361 Loop time of 106.132 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.481 hours/ns, 9.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.59 | 105.59 | 105.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082734 | 0.082734 | 0.082734 | 0.0 | 0.08 Output | 0.00020573 | 0.00020573 | 0.00020573 | 0.0 | 0.00 Modify | 0.3957 | 0.3957 | 0.3957 | 0.0 | 0.37 Other | | 0.05913 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3174 ave 3174 max 3174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119106 ave 119106 max 119106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119106 Ave neighs/atom = 59.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.167044640983, Press = -5.28720903595611 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10420.846 -10420.846 -10506.746 -10506.746 332.44035 332.44035 28078.924 28078.924 -281.53361 -281.53361 19000 -10420.884 -10420.884 -10508.502 -10508.502 339.09319 339.09319 28086.87 28086.87 -814.04543 -814.04543 Loop time of 103.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.787 hours/ns, 9.649 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 | 103.11 | 103.11 | 103.11 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079424 | 0.079424 | 0.079424 | 0.0 | 0.08 Output | 0.00016413 | 0.00016413 | 0.00016413 | 0.0 | 0.00 Modify | 0.38264 | 0.38264 | 0.38264 | 0.0 | 0.37 Other | | 0.05849 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119090 ave 119090 max 119090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119090 Ave neighs/atom = 59.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232249799812, Press = -4.70350090675692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10420.884 -10420.884 -10508.502 -10508.502 339.09319 339.09319 28086.87 28086.87 -814.04543 -814.04543 20000 -10429.362 -10429.362 -10512.228 -10512.228 320.70114 320.70114 28086.879 28086.879 -1449.2979 -1449.2979 Loop time of 103.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.774 hours/ns, 9.654 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 | 103.06 | 103.06 | 103.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0799 | 0.0799 | 0.0799 | 0.0 | 0.08 Output | 0.00024972 | 0.00024972 | 0.00024972 | 0.0 | 0.00 Modify | 0.38628 | 0.38628 | 0.38628 | 0.0 | 0.37 Other | | 0.05894 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119026 ave 119026 max 119026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119026 Ave neighs/atom = 59.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105718477258, Press = -3.97648004866895 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0438.481 -10438.481 -10517.019 -10517.019 303.94771 303.94771 28059.965 28059.965 -538.54435 -538.54435 21000 -10433.857 -10433.857 -10513.932 -10513.932 309.90056 309.90056 28070.011 28070.011 -549.98017 -549.98017 Loop time of 105.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.304 hours/ns, 9.479 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 | 104.95 | 104.95 | 104.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08324 | 0.08324 | 0.08324 | 0.0 | 0.08 Output | 0.00020683 | 0.00020683 | 0.00020683 | 0.0 | 0.00 Modify | 0.39824 | 0.39824 | 0.39824 | 0.0 | 0.38 Other | | 0.05916 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119016 ave 119016 max 119016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119016 Ave neighs/atom = 59.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872935873019, Press = -1.23347329872056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10433.857 -10433.857 -10513.932 -10513.932 309.90056 309.90056 28070.011 28070.011 -549.98017 -549.98017 22000 -10432.732 -10432.732 -10516.297 -10516.297 323.40363 323.40363 28070.734 28070.734 -808.74914 -808.74914 Loop time of 101.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.301 hours/ns, 9.815 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 | 101.37 | 101.37 | 101.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080805 | 0.080805 | 0.080805 | 0.0 | 0.08 Output | 0.0001655 | 0.0001655 | 0.0001655 | 0.0 | 0.00 Modify | 0.37902 | 0.37902 | 0.37902 | 0.0 | 0.37 Other | | 0.05738 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.782138017254, Press = -3.60269998659792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10432.732 -10432.732 -10516.297 -10516.297 323.40363 323.40363 28070.734 28070.734 -808.74914 -808.74914 23000 -10433.062 -10433.062 -10512.749 -10512.749 308.3943 308.3943 28030.055 28030.055 1690.6283 1690.6283 Loop time of 105.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.431 hours/ns, 9.438 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 | 105.41 | 105.41 | 105.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08259 | 0.08259 | 0.08259 | 0.0 | 0.08 Output | 0.00016547 | 0.00016547 | 0.00016547 | 0.0 | 0.00 Modify | 0.39983 | 0.39983 | 0.39983 | 0.0 | 0.38 Other | | 0.05921 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118968 ave 118968 max 118968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118968 Ave neighs/atom = 59.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.72358360648, Press = -4.1450186425169 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10433.062 -10433.062 -10512.749 -10512.749 308.3943 308.3943 28030.055 28030.055 1690.6283 1690.6283 24000 -10433.564 -10433.564 -10514.36 -10514.36 312.68702 312.68702 28023.01 28023.01 1870.2911 1870.2911 Loop time of 105.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.360 hours/ns, 9.461 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 | 105.16 | 105.16 | 105.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082103 | 0.082103 | 0.082103 | 0.0 | 0.08 Output | 0.00016677 | 0.00016677 | 0.00016677 | 0.0 | 0.00 Modify | 0.39875 | 0.39875 | 0.39875 | 0.0 | 0.38 Other | | 0.05917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119070 ave 119070 max 119070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119070 Ave neighs/atom = 59.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.738083930452, Press = -0.577114979786561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10433.564 -10433.564 -10514.36 -10514.36 312.68702 312.68702 28023.01 28023.01 1870.2911 1870.2911 25000 -10431.582 -10431.582 -10513.538 -10513.538 317.17997 317.17997 28037.088 28037.088 1376.5711 1376.5711 Loop time of 104.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.133 hours/ns, 9.535 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 | 104.34 | 104.34 | 104.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081947 | 0.081947 | 0.081947 | 0.0 | 0.08 Output | 0.00016358 | 0.00016358 | 0.00016358 | 0.0 | 0.00 Modify | 0.39454 | 0.39454 | 0.39454 | 0.0 | 0.38 Other | | 0.05846 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119132 ave 119132 max 119132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119132 Ave neighs/atom = 59.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879343835625, Press = 0.660877385336263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10431.582 -10431.582 -10513.538 -10513.538 317.17997 317.17997 28037.088 28037.088 1376.5711 1376.5711 26000 -10434.803 -10434.803 -10517.217 -10517.217 318.953 318.953 28042.318 28042.318 759.82728 759.82728 Loop time of 105.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.405 hours/ns, 9.447 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 | 105.31 | 105.31 | 105.31 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082957 | 0.082957 | 0.082957 | 0.0 | 0.08 Output | 0.00016384 | 0.00016384 | 0.00016384 | 0.0 | 0.00 Modify | 0.40155 | 0.40155 | 0.40155 | 0.0 | 0.38 Other | | 0.05922 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119096 ave 119096 max 119096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119096 Ave neighs/atom = 59.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911002222768, Press = 1.83635948137116 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10434.803 -10434.803 -10517.217 -10517.217 318.953 318.953 28042.318 28042.318 759.82728 759.82728 27000 -10432.472 -10432.472 -10516.168 -10516.168 323.91439 323.91439 28071.101 28071.101 -847.93853 -847.93853 Loop time of 104.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.021 hours/ns, 9.572 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.94 | 103.94 | 103.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082519 | 0.082519 | 0.082519 | 0.0 | 0.08 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.39507 | 0.39507 | 0.39507 | 0.0 | 0.38 Other | | 0.05816 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119016 ave 119016 max 119016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119016 Ave neighs/atom = 59.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776930488417, Press = 2.5957571497013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10432.472 -10432.472 -10516.168 -10516.168 323.91439 323.91439 28071.101 28071.101 -847.93853 -847.93853 28000 -10436.889 -10436.889 -10513.549 -10513.549 296.68105 296.68105 28116.283 28116.283 -3365.2783 -3365.2783 Loop time of 103.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.885 hours/ns, 9.617 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 | 103.46 | 103.46 | 103.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082746 | 0.082746 | 0.082746 | 0.0 | 0.08 Output | 0.0001656 | 0.0001656 | 0.0001656 | 0.0 | 0.00 Modify | 0.38974 | 0.38974 | 0.38974 | 0.0 | 0.37 Other | | 0.05845 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118910 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744975983001, Press = 1.56580520759188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10436.889 -10436.889 -10513.549 -10513.549 296.68105 296.68105 28116.283 28116.283 -3365.2783 -3365.2783 29000 -10432.109 -10432.109 -10514.364 -10514.364 318.33757 318.33757 28109.744 28109.744 -2785.6871 -2785.6871 Loop time of 105.457 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.294 hours/ns, 9.483 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 | 104.92 | 104.92 | 104.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082784 | 0.082784 | 0.082784 | 0.0 | 0.08 Output | 0.00017069 | 0.00017069 | 0.00017069 | 0.0 | 0.00 Modify | 0.39839 | 0.39839 | 0.39839 | 0.0 | 0.38 Other | | 0.05914 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118902 ave 118902 max 118902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118902 Ave neighs/atom = 59.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833459199731, Press = -0.73178770411378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10432.109 -10432.109 -10514.364 -10514.364 318.33757 318.33757 28109.744 28109.744 -2785.6871 -2785.6871 30000 -10436.313 -10436.313 -10517.614 -10517.614 314.64447 314.64447 28068.029 28068.029 -872.44979 -872.44979 Loop time of 104.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.054 hours/ns, 9.561 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 | 104.06 | 104.06 | 104.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081939 | 0.081939 | 0.081939 | 0.0 | 0.08 Output | 0.00016429 | 0.00016429 | 0.00016429 | 0.0 | 0.00 Modify | 0.39351 | 0.39351 | 0.39351 | 0.0 | 0.38 Other | | 0.0594 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118866 ave 118866 max 118866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118866 Ave neighs/atom = 59.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824255519013, Press = -1.32691993119724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10436.313 -10436.313 -10517.614 -10517.614 314.64447 314.64447 28068.029 28068.029 -872.44979 -872.44979 31000 -10433.199 -10433.199 -10514.669 -10514.669 315.29815 315.29815 28050.029 28050.029 381.85425 381.85425 Loop time of 105.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.272 hours/ns, 9.490 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 | 104.84 | 104.84 | 104.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08227 | 0.08227 | 0.08227 | 0.0 | 0.08 Output | 0.00016414 | 0.00016414 | 0.00016414 | 0.0 | 0.00 Modify | 0.3952 | 0.3952 | 0.3952 | 0.0 | 0.38 Other | | 0.05886 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118942 ave 118942 max 118942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118942 Ave neighs/atom = 59.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.768215559566, Press = -1.0200477869703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10433.199 -10433.199 -10514.669 -10514.669 315.29815 315.29815 28050.029 28050.029 381.85425 381.85425 32000 -10437.932 -10437.932 -10516.66 -10516.66 304.68583 304.68583 28022.708 28022.708 1617.478 1617.478 Loop time of 105.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.294 hours/ns, 9.482 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 | 104.92 | 104.92 | 104.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081612 | 0.081612 | 0.081612 | 0.0 | 0.08 Output | 0.00016541 | 0.00016541 | 0.00016541 | 0.0 | 0.00 Modify | 0.39642 | 0.39642 | 0.39642 | 0.0 | 0.38 Other | | 0.05874 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119014 ave 119014 max 119014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119014 Ave neighs/atom = 59.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728793303932, Press = -0.206823984029636 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10437.932 -10437.932 -10516.66 -10516.66 304.68583 304.68583 28022.708 28022.708 1617.478 1617.478 33000 -10432.852 -10432.852 -10512.608 -10512.608 308.66328 308.66328 27978.125 27978.125 4458.2111 4458.2111 Loop time of 104.877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.133 hours/ns, 9.535 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 | 104.34 | 104.34 | 104.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082341 | 0.082341 | 0.082341 | 0.0 | 0.08 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.39515 | 0.39515 | 0.39515 | 0.0 | 0.38 Other | | 0.05881 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118970 ave 118970 max 118970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118970 Ave neighs/atom = 59.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.658635720195, Press = 1.90405665967669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10432.852 -10432.852 -10512.608 -10512.608 308.66328 308.66328 27978.125 27978.125 4458.2111 4458.2111 34000 -10437.95 -10437.95 -10515.557 -10515.557 300.34835 300.34835 28012.156 28012.156 2105.807 2105.807 Loop time of 105.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.325 hours/ns, 9.472 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 | 105.03 | 105.03 | 105.03 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083479 | 0.083479 | 0.083479 | 0.0 | 0.08 Output | 0.00016543 | 0.00016543 | 0.00016543 | 0.0 | 0.00 Modify | 0.39859 | 0.39859 | 0.39859 | 0.0 | 0.38 Other | | 0.05876 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119162 ave 119162 max 119162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119162 Ave neighs/atom = 59.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.605084203703, Press = 3.58683170474674 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10437.95 -10437.95 -10515.557 -10515.557 300.34835 300.34835 28012.156 28012.156 2105.807 2105.807 35000 -10432.953 -10432.953 -10514.21 -10514.21 314.47083 314.47083 28070.034 28070.034 -605.66985 -605.66985 Loop time of 105.471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.298 hours/ns, 9.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.93 | 104.93 | 104.93 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082336 | 0.082336 | 0.082336 | 0.0 | 0.08 Output | 0.00016414 | 0.00016414 | 0.00016414 | 0.0 | 0.00 Modify | 0.40015 | 0.40015 | 0.40015 | 0.0 | 0.38 Other | | 0.05939 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119172 ave 119172 max 119172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119172 Ave neighs/atom = 59.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.595814726564, Press = 2.14837691938335 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10432.953 -10432.953 -10514.21 -10514.21 314.47083 314.47083 28070.034 28070.034 -605.66985 -605.66985 36000 -10432.797 -10432.797 -10514.964 -10514.964 317.99455 317.99455 28084.447 28084.447 -1469.9173 -1469.9173 Loop time of 105.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.259 hours/ns, 9.494 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 | 104.79 | 104.79 | 104.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082903 | 0.082903 | 0.082903 | 0.0 | 0.08 Output | 0.00019613 | 0.00019613 | 0.00019613 | 0.0 | 0.00 Modify | 0.39649 | 0.39649 | 0.39649 | 0.0 | 0.38 Other | | 0.05897 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.541768810757, Press = 1.01093623579225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10432.797 -10432.797 -10514.964 -10514.964 317.99455 317.99455 28084.447 28084.447 -1469.9173 -1469.9173 37000 -10431.513 -10431.513 -10515.389 -10515.389 324.60932 324.60932 28081.952 28081.952 -1495.8332 -1495.8332 Loop time of 105.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.328 hours/ns, 9.472 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 | 105.04 | 105.04 | 105.04 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081436 | 0.081436 | 0.081436 | 0.0 | 0.08 Output | 0.00016773 | 0.00016773 | 0.00016773 | 0.0 | 0.00 Modify | 0.3961 | 0.3961 | 0.3961 | 0.0 | 0.38 Other | | 0.05856 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.502473686916, Press = -0.0121241495116133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10431.513 -10431.513 -10515.389 -10515.389 324.60932 324.60932 28081.952 28081.952 -1495.8332 -1495.8332 38000 -10436.534 -10436.534 -10515 -10515 303.66888 303.66888 28064.538 28064.538 -589.42856 -589.42856 Loop time of 105.403 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.279 hours/ns, 9.487 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 | 104.87 | 104.87 | 104.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082734 | 0.082734 | 0.082734 | 0.0 | 0.08 Output | 0.00016957 | 0.00016957 | 0.00016957 | 0.0 | 0.00 Modify | 0.39422 | 0.39422 | 0.39422 | 0.0 | 0.37 Other | | 0.05843 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118880 ave 118880 max 118880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118880 Ave neighs/atom = 59.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.454430989754, Press = -1.00243481675355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10436.534 -10436.534 -10515 -10515 303.66888 303.66888 28064.538 28064.538 -589.42856 -589.42856 39000 -10434.743 -10434.743 -10516.719 -10516.719 317.25423 317.25423 28020.312 28020.312 1877.2015 1877.2015 Loop time of 102.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.498 hours/ns, 9.747 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 | 102.07 | 102.07 | 102.07 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081568 | 0.081568 | 0.081568 | 0.0 | 0.08 Output | 0.00016336 | 0.00016336 | 0.00016336 | 0.0 | 0.00 Modify | 0.38167 | 0.38167 | 0.38167 | 0.0 | 0.37 Other | | 0.05804 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118986 ave 118986 max 118986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118986 Ave neighs/atom = 59.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.476344451249, Press = -2.02240326314838 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10434.743 -10434.743 -10516.719 -10516.719 317.25423 317.25423 28020.312 28020.312 1877.2015 1877.2015 40000 -10435.493 -10435.493 -10515.482 -10515.482 309.56617 309.56617 28000.583 28000.583 2964.802 2964.802 Loop time of 105.039 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.177 hours/ns, 9.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.5 | 104.5 | 104.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083217 | 0.083217 | 0.083217 | 0.0 | 0.08 Output | 0.00016406 | 0.00016406 | 0.00016406 | 0.0 | 0.00 Modify | 0.39675 | 0.39675 | 0.39675 | 0.0 | 0.38 Other | | 0.05849 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166 ave 3166 max 3166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119096 ave 119096 max 119096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119096 Ave neighs/atom = 59.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.512407672385, Press = -0.237364002320356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10435.493 -10435.493 -10515.482 -10515.482 309.56617 309.56617 28000.583 28000.583 2964.802 2964.802 41000 -10432.701 -10432.701 -10513.782 -10513.782 313.79077 313.79077 28021.277 28021.277 2084.6602 2084.6602 Loop time of 104.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.111 hours/ns, 9.542 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 | 104.27 | 104.27 | 104.27 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083449 | 0.083449 | 0.083449 | 0.0 | 0.08 Output | 0.0002447 | 0.0002447 | 0.0002447 | 0.0 | 0.00 Modify | 0.39099 | 0.39099 | 0.39099 | 0.0 | 0.37 Other | | 0.05812 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3181 ave 3181 max 3181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119060 ave 119060 max 119060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119060 Ave neighs/atom = 59.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.463860985406, Press = 0.931063478918886 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10432.701 -10432.701 -10513.782 -10513.782 313.79077 313.79077 28021.277 28021.277 2084.6602 2084.6602 42000 -10437.834 -10437.834 -10516.115 -10516.115 302.95612 302.95612 28029.645 28029.645 1447.2568 1447.2568 Loop time of 103.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.828 hours/ns, 9.636 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 | 103.25 | 103.25 | 103.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08217 | 0.08217 | 0.08217 | 0.0 | 0.08 Output | 0.00025874 | 0.00025874 | 0.00025874 | 0.0 | 0.00 Modify | 0.38893 | 0.38893 | 0.38893 | 0.0 | 0.37 Other | | 0.05825 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119204 ave 119204 max 119204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119204 Ave neighs/atom = 59.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.429337076557, Press = 1.62201461752172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10437.834 -10437.834 -10516.115 -10516.115 302.95612 302.95612 28029.645 28029.645 1447.2568 1447.2568 43000 -10433.299 -10433.299 -10514.12 -10514.12 312.78384 312.78384 28059.568 28059.568 23.947039 23.947039 Loop time of 103.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.759 hours/ns, 9.659 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 | 103.01 | 103.01 | 103.01 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082287 | 0.082287 | 0.082287 | 0.0 | 0.08 Output | 0.00016484 | 0.00016484 | 0.00016484 | 0.0 | 0.00 Modify | 0.38541 | 0.38541 | 0.38541 | 0.0 | 0.37 Other | | 0.05815 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119088 ave 119088 max 119088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119088 Ave neighs/atom = 59.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.443266120889, Press = 1.84201919583962 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10433.299 -10433.299 -10514.12 -10514.12 312.78384 312.78384 28059.568 28059.568 23.947039 23.947039 44000 -10432.924 -10432.924 -10516.258 -10516.258 322.51027 322.51027 28094.732 28094.732 -2178.011 -2178.011 Loop time of 104.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.107 hours/ns, 9.543 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 | 104.26 | 104.26 | 104.26 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08203 | 0.08203 | 0.08203 | 0.0 | 0.08 Output | 0.00016496 | 0.00016496 | 0.00016496 | 0.0 | 0.00 Modify | 0.38957 | 0.38957 | 0.38957 | 0.0 | 0.37 Other | | 0.05828 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119048 ave 119048 max 119048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119048 Ave neighs/atom = 59.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.471845578546, Press = 1.29296513182387 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10432.924 -10432.924 -10516.258 -10516.258 322.51027 322.51027 28094.732 28094.732 -2178.011 -2178.011 45000 -10429.691 -10429.691 -10513.007 -10513.007 322.4415 322.4415 28126.008 28126.008 -3468.9742 -3468.9742 Loop time of 103.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.692 hours/ns, 9.681 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 | 102.77 | 102.77 | 102.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08115 | 0.08115 | 0.08115 | 0.0 | 0.08 Output | 0.00017094 | 0.00017094 | 0.00017094 | 0.0 | 0.00 Modify | 0.38405 | 0.38405 | 0.38405 | 0.0 | 0.37 Other | | 0.05784 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.512369450933, Press = 0.202392016965694 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10429.691 -10429.691 -10513.007 -10513.007 322.4415 322.4415 28126.008 28126.008 -3468.9742 -3468.9742 46000 -10431.991 -10431.991 -10513.247 -10513.247 314.46874 314.46874 28095.858 28095.858 -1907.1542 -1907.1542 Loop time of 104.004 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.890 hours/ns, 9.615 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 | 103.47 | 103.47 | 103.47 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081573 | 0.081573 | 0.081573 | 0.0 | 0.08 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.39117 | 0.39117 | 0.39117 | 0.0 | 0.38 Other | | 0.05832 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118852 ave 118852 max 118852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118852 Ave neighs/atom = 59.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.566562195911, Press = -0.735724816684842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10431.991 -10431.991 -10513.247 -10513.247 314.46874 314.46874 28095.858 28095.858 -1907.1542 -1907.1542 47000 -10436.243 -10436.243 -10516.192 -10516.192 309.40773 309.40773 28051.256 28051.256 236.23878 236.23878 Loop time of 106.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.497 hours/ns, 9.417 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 | 105.64 | 105.64 | 105.64 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084018 | 0.084018 | 0.084018 | 0.0 | 0.08 Output | 0.00016452 | 0.00016452 | 0.00016452 | 0.0 | 0.00 Modify | 0.4033 | 0.4033 | 0.4033 | 0.0 | 0.38 Other | | 0.05888 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118952 ave 118952 max 118952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118952 Ave neighs/atom = 59.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.520437277122, Press = -0.538880841026706 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10436.243 -10436.243 -10516.192 -10516.192 309.40773 309.40773 28051.256 28051.256 236.23878 236.23878 48000 -10433.245 -10433.245 -10513.644 -10513.644 311.15069 311.15069 28035.755 28035.755 1215.5036 1215.5036 Loop time of 105.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.397 hours/ns, 9.449 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 | 105.29 | 105.29 | 105.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082384 | 0.082384 | 0.082384 | 0.0 | 0.08 Output | 0.00016453 | 0.00016453 | 0.00016453 | 0.0 | 0.00 Modify | 0.40071 | 0.40071 | 0.40071 | 0.0 | 0.38 Other | | 0.05944 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118940 ave 118940 max 118940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118940 Ave neighs/atom = 59.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.508476188469, Press = 0.112244474512046 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10433.245 -10433.245 -10513.644 -10513.644 311.15069 311.15069 28035.755 28035.755 1215.5036 1215.5036 49000 -10434.094 -10434.094 -10514.325 -10514.325 310.50289 310.50289 28035.953 28035.953 1078.1285 1078.1285 Loop time of 105.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.348 hours/ns, 9.465 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 | 105.11 | 105.11 | 105.11 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083014 | 0.083014 | 0.083014 | 0.0 | 0.08 Output | 0.00016309 | 0.00016309 | 0.00016309 | 0.0 | 0.00 Modify | 0.39791 | 0.39791 | 0.39791 | 0.0 | 0.38 Other | | 0.05871 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119022 ave 119022 max 119022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119022 Ave neighs/atom = 59.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.525534551897, Press = 0.745893702199952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10434.094 -10434.094 -10514.325 -10514.325 310.50289 310.50289 28035.953 28035.953 1078.1285 1078.1285 50000 -10432.085 -10432.085 -10512.689 -10512.689 311.94431 311.94431 28034.874 28034.874 1196.0683 1196.0683 Loop time of 105.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.282 hours/ns, 9.486 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 | 104.88 | 104.88 | 104.88 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082647 | 0.082647 | 0.082647 | 0.0 | 0.08 Output | 0.00016484 | 0.00016484 | 0.00016484 | 0.0 | 0.00 Modify | 0.39645 | 0.39645 | 0.39645 | 0.0 | 0.38 Other | | 0.05885 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119128 ave 119128 max 119128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119128 Ave neighs/atom = 59.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.562500495009, Press = 1.6797343992225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10432.085 -10432.085 -10512.689 -10512.689 311.94431 311.94431 28034.874 28034.874 1196.0683 1196.0683 51000 -10431.288 -10431.288 -10514.91 -10514.91 323.62617 323.62617 28070.15 28070.15 -753.57636 -753.57636 Loop time of 107.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.892 hours/ns, 9.293 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 | 107.06 | 107.06 | 107.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083869 | 0.083869 | 0.083869 | 0.0 | 0.08 Output | 0.00024548 | 0.00024548 | 0.00024548 | 0.0 | 0.00 Modify | 0.40663 | 0.40663 | 0.40663 | 0.0 | 0.38 Other | | 0.05988 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119092 ave 119092 max 119092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119092 Ave neighs/atom = 59.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.649193870696, Press = 2.34007491296595 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10431.288 -10431.288 -10514.91 -10514.91 323.62617 323.62617 28070.15 28070.15 -753.57636 -753.57636 52000 -10432.804 -10432.804 -10514.435 -10514.435 315.91926 315.91926 28090.951 28090.951 -1868.292 -1868.292 Loop time of 103.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.639 hours/ns, 9.699 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 | 102.57 | 102.57 | 102.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082226 | 0.082226 | 0.082226 | 0.0 | 0.08 Output | 0.00039743 | 0.00039743 | 0.00039743 | 0.0 | 0.00 Modify | 0.38518 | 0.38518 | 0.38518 | 0.0 | 0.37 Other | | 0.05843 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.664995294792, Press = 1.12506705059477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10432.804 -10432.804 -10514.435 -10514.435 315.91926 315.91926 28090.951 28090.951 -1868.292 -1868.292 53000 -10438.186 -10438.186 -10517.995 -10517.995 308.86837 308.86837 28070.349 28070.349 -1197.3817 -1197.3817 Loop time of 103.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.652 hours/ns, 9.695 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 | 102.62 | 102.62 | 102.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082317 | 0.082317 | 0.082317 | 0.0 | 0.08 Output | 0.00019883 | 0.00019883 | 0.00019883 | 0.0 | 0.00 Modify | 0.3864 | 0.3864 | 0.3864 | 0.0 | 0.37 Other | | 0.05806 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118910 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.662107591169, Press = 0.308489697220202 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10438.186 -10438.186 -10517.995 -10517.995 308.86837 308.86837 28070.349 28070.349 -1197.3817 -1197.3817 54000 -10432.863 -10432.863 -10514.685 -10514.685 316.66102 316.66102 28068.683 28068.683 -658.75758 -658.75758 Loop time of 103.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.664 hours/ns, 9.691 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.67 | 102.67 | 102.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081792 | 0.081792 | 0.081792 | 0.0 | 0.08 Output | 0.0001692 | 0.0001692 | 0.0001692 | 0.0 | 0.00 Modify | 0.38501 | 0.38501 | 0.38501 | 0.0 | 0.37 Other | | 0.05804 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118898 ave 118898 max 118898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118898 Ave neighs/atom = 59.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.613085922384, Press = 0.0429516793645972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10432.863 -10432.863 -10514.685 -10514.685 316.66102 316.66102 28068.683 28068.683 -658.75758 -658.75758 55000 -10436.832 -10436.832 -10515.59 -10515.59 304.79965 304.79965 28044.615 28044.615 540.28107 540.28107 Loop time of 102.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.567 hours/ns, 9.724 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 | 102.32 | 102.32 | 102.32 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080945 | 0.080945 | 0.080945 | 0.0 | 0.08 Output | 0.0002039 | 0.0002039 | 0.0002039 | 0.0 | 0.00 Modify | 0.38581 | 0.38581 | 0.38581 | 0.0 | 0.38 Other | | 0.0577 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118984 ave 118984 max 118984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118984 Ave neighs/atom = 59.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.6218328186, Press = -0.344603020541383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10436.832 -10436.832 -10515.59 -10515.59 304.79965 304.79965 28044.615 28044.615 540.28107 540.28107 56000 -10436.203 -10436.203 -10515.357 -10515.357 306.3338 306.3338 28003.355 28003.355 2726.738 2726.738 Loop time of 103.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.840 hours/ns, 9.632 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 | 103.3 | 103.3 | 103.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081365 | 0.081365 | 0.081365 | 0.0 | 0.08 Output | 0.00018831 | 0.00018831 | 0.00018831 | 0.0 | 0.00 Modify | 0.38886 | 0.38886 | 0.38886 | 0.0 | 0.37 Other | | 0.0587 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118986 ave 118986 max 118986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118986 Ave neighs/atom = 59.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.587217870961, Press = -0.150440922305408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10436.203 -10436.203 -10515.357 -10515.357 306.3338 306.3338 28003.355 28003.355 2726.738 2726.738 57000 -10435.087 -10435.087 -10516.423 -10516.423 314.77928 314.77928 28002.786 28002.786 2825.3254 2825.3254 Loop time of 102.761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.545 hours/ns, 9.731 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 | 102.24 | 102.24 | 102.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082228 | 0.082228 | 0.082228 | 0.0 | 0.08 Output | 0.00016722 | 0.00016722 | 0.00016722 | 0.0 | 0.00 Modify | 0.38313 | 0.38313 | 0.38313 | 0.0 | 0.37 Other | | 0.05769 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119162 ave 119162 max 119162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119162 Ave neighs/atom = 59.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.610398074684, Press = 0.891359320342866 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10435.087 -10435.087 -10516.423 -10516.423 314.77928 314.77928 28002.786 28002.786 2825.3254 2825.3254 58000 -10434.885 -10434.885 -10515.789 -10515.789 313.1079 313.1079 28041.266 28041.266 828.90348 828.90348 Loop time of 102.276 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.410 hours/ns, 9.777 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 | 101.75 | 101.75 | 101.75 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080949 | 0.080949 | 0.080949 | 0.0 | 0.08 Output | 0.00016524 | 0.00016524 | 0.00016524 | 0.0 | 0.00 Modify | 0.38427 | 0.38427 | 0.38427 | 0.0 | 0.38 Other | | 0.0575 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119138 ave 119138 max 119138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119138 Ave neighs/atom = 59.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.66514650645, Press = 1.09240434035657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10434.885 -10434.885 -10515.789 -10515.789 313.1079 313.1079 28041.266 28041.266 828.90348 828.90348 59000 -10432.677 -10432.677 -10514.736 -10514.736 317.5758 317.5758 28064.395 28064.395 -332.33892 -332.33892 Loop time of 102.792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.553 hours/ns, 9.728 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.27 | 102.27 | 102.27 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080723 | 0.080723 | 0.080723 | 0.0 | 0.08 Output | 0.0002089 | 0.0002089 | 0.0002089 | 0.0 | 0.00 Modify | 0.38398 | 0.38398 | 0.38398 | 0.0 | 0.37 Other | | 0.0575 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119046 ave 119046 max 119046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119046 Ave neighs/atom = 59.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726389634813, Press = 0.697434643329632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10432.677 -10432.677 -10514.736 -10514.736 317.5758 317.5758 28064.395 28064.395 -332.33892 -332.33892 60000 -10432.128 -10432.128 -10514.912 -10514.912 320.38481 320.38481 28067.976 28067.976 -487.75826 -487.75826 Loop time of 101.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.241 hours/ns, 9.836 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 | 101.15 | 101.15 | 101.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08069 | 0.08069 | 0.08069 | 0.0 | 0.08 Output | 0.00016419 | 0.00016419 | 0.00016419 | 0.0 | 0.00 Modify | 0.37749 | 0.37749 | 0.37749 | 0.0 | 0.37 Other | | 0.05715 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118874 ave 118874 max 118874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118874 Ave neighs/atom = 59.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.756234350788, Press = 0.3631676862324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10432.128 -10432.128 -10514.912 -10514.912 320.38481 320.38481 28067.976 28067.976 -487.75826 -487.75826 61000 -10434.465 -10434.465 -10514.354 -10514.354 309.18043 309.18043 28054.609 28054.609 35.94543 35.94543 Loop time of 104.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.097 hours/ns, 9.547 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 | 104.21 | 104.21 | 104.21 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082067 | 0.082067 | 0.082067 | 0.0 | 0.08 Output | 0.00020469 | 0.00020469 | 0.00020469 | 0.0 | 0.00 Modify | 0.39599 | 0.39599 | 0.39599 | 0.0 | 0.38 Other | | 0.05888 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118908 ave 118908 max 118908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118908 Ave neighs/atom = 59.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81611860976, Press = 0.181114202965474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10434.465 -10434.465 -10514.354 -10514.354 309.18043 309.18043 28054.609 28054.609 35.94543 35.94543 62000 -10430.186 -10430.186 -10515.022 -10515.022 328.32363 328.32363 28054.418 28054.418 91.617725 91.617725 Loop time of 103.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.723 hours/ns, 9.671 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 | 102.87 | 102.87 | 102.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081937 | 0.081937 | 0.081937 | 0.0 | 0.08 Output | 0.00016415 | 0.00016415 | 0.00016415 | 0.0 | 0.00 Modify | 0.38955 | 0.38955 | 0.38955 | 0.0 | 0.38 Other | | 0.058 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833475334825, Press = 0.271937314612172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10430.186 -10430.186 -10515.022 -10515.022 328.32363 328.32363 28054.418 28054.418 91.617725 91.617725 63000 -10436.175 -10436.175 -10514.408 -10514.408 302.76953 302.76953 28049.59 28049.59 253.31353 253.31353 Loop time of 102.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.441 hours/ns, 9.767 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 | 101.86 | 101.86 | 101.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082125 | 0.082125 | 0.082125 | 0.0 | 0.08 Output | 0.0001664 | 0.0001664 | 0.0001664 | 0.0 | 0.00 Modify | 0.38243 | 0.38243 | 0.38243 | 0.0 | 0.37 Other | | 0.05787 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119032 ave 119032 max 119032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119032 Ave neighs/atom = 59.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853933303019, Press = 0.345016542399418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10436.175 -10436.175 -10514.408 -10514.408 302.76953 302.76953 28049.59 28049.59 253.31353 253.31353 64000 -10430.85 -10430.85 -10512.695 -10512.695 316.74879 316.74879 28063.539 28063.539 -270.52868 -270.52868 Loop time of 102.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.452 hours/ns, 9.763 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 | 101.91 | 101.91 | 101.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081895 | 0.081895 | 0.081895 | 0.0 | 0.08 Output | 0.00016352 | 0.00016352 | 0.00016352 | 0.0 | 0.00 Modify | 0.38051 | 0.38051 | 0.38051 | 0.0 | 0.37 Other | | 0.05798 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166 ave 3166 max 3166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119080 ave 119080 max 119080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119080 Ave neighs/atom = 59.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874319910478, Press = 0.550408549939846 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10430.85 -10430.85 -10512.695 -10512.695 316.74879 316.74879 28063.539 28063.539 -270.52868 -270.52868 65000 -10434.87 -10434.87 -10516.373 -10516.373 315.42567 315.42567 28071.985 28071.985 -999.67735 -999.67735 Loop time of 101.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.268 hours/ns, 9.826 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 | 101.25 | 101.25 | 101.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081181 | 0.081181 | 0.081181 | 0.0 | 0.08 Output | 0.00016528 | 0.00016528 | 0.00016528 | 0.0 | 0.00 Modify | 0.37822 | 0.37822 | 0.37822 | 0.0 | 0.37 Other | | 0.05784 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119080 ave 119080 max 119080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119080 Ave neighs/atom = 59.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918604025698, Press = 0.568299906230635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10434.87 -10434.87 -10516.373 -10516.373 315.42567 315.42567 28071.985 28071.985 -999.67735 -999.67735 66000 -10433.63 -10433.63 -10514.445 -10514.445 312.76391 312.76391 28092.451 28092.451 -2006.9646 -2006.9646 Loop time of 104.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.010 hours/ns, 9.575 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 | 103.91 | 103.91 | 103.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081781 | 0.081781 | 0.081781 | 0.0 | 0.08 Output | 0.0001649 | 0.0001649 | 0.0001649 | 0.0 | 0.00 Modify | 0.3906 | 0.3906 | 0.3906 | 0.0 | 0.37 Other | | 0.05843 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118888 ave 118888 max 118888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118888 Ave neighs/atom = 59.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939966701258, Press = 0.109602739801634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10433.63 -10433.63 -10514.445 -10514.445 312.76391 312.76391 28092.451 28092.451 -2006.9646 -2006.9646 67000 -10435.314 -10435.314 -10515.989 -10515.989 312.21843 312.21843 28089.298 28089.298 -1957.249 -1957.249 Loop time of 104.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.941 hours/ns, 9.598 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 | 103.66 | 103.66 | 103.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081719 | 0.081719 | 0.081719 | 0.0 | 0.08 Output | 0.00016595 | 0.00016595 | 0.00016595 | 0.0 | 0.00 Modify | 0.39162 | 0.39162 | 0.39162 | 0.0 | 0.38 Other | | 0.05795 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118874 ave 118874 max 118874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118874 Ave neighs/atom = 59.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943524835906, Press = -0.603158749331374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10435.314 -10435.314 -10515.989 -10515.989 312.21843 312.21843 28089.298 28089.298 -1957.249 -1957.249 68000 -10429.956 -10429.956 -10512.233 -10512.233 318.42301 318.42301 28066.086 28066.086 -195.75716 -195.75716 Loop time of 103.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.735 hours/ns, 9.667 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 | 102.92 | 102.92 | 102.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081235 | 0.081235 | 0.081235 | 0.0 | 0.08 Output | 0.00022954 | 0.00022954 | 0.00022954 | 0.0 | 0.00 Modify | 0.38901 | 0.38901 | 0.38901 | 0.0 | 0.38 Other | | 0.05758 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118864 ave 118864 max 118864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118864 Ave neighs/atom = 59.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968658607642, Press = -1.1642642116283 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10429.956 -10429.956 -10512.233 -10512.233 318.42301 318.42301 28066.086 28066.086 -195.75716 -195.75716 69000 -10434.398 -10434.398 -10516.489 -10516.489 317.70073 317.70073 28037.414 28037.414 827.27272 827.27272 Loop time of 104.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.032 hours/ns, 9.568 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 | 103.99 | 103.99 | 103.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08183 | 0.08183 | 0.08183 | 0.0 | 0.08 Output | 0.0001659 | 0.0001659 | 0.0001659 | 0.0 | 0.00 Modify | 0.39046 | 0.39046 | 0.39046 | 0.0 | 0.37 Other | | 0.05802 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119030 ave 119030 max 119030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119030 Ave neighs/atom = 59.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.999895764428, Press = -0.234778887861426 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10434.398 -10434.398 -10516.489 -10516.489 317.70073 317.70073 28037.414 28037.414 827.27272 827.27272 70000 -10429.798 -10429.798 -10512.199 -10512.199 318.8972 318.8972 28046.624 28046.624 889.33548 889.33548 Loop time of 103.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.697 hours/ns, 9.680 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 | 102.78 | 102.78 | 102.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081676 | 0.081676 | 0.081676 | 0.0 | 0.08 Output | 0.00016813 | 0.00016813 | 0.00016813 | 0.0 | 0.00 Modify | 0.3856 | 0.3856 | 0.3856 | 0.0 | 0.37 Other | | 0.05795 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119000 ave 119000 max 119000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119000 Ave neighs/atom = 59.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.048621195862, Press = 0.284894060998421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10429.798 -10429.798 -10512.199 -10512.199 318.8972 318.8972 28046.624 28046.624 889.33548 889.33548 71000 -10432.469 -10432.469 -10513.174 -10513.174 312.3351 312.3351 28056.416 28056.416 64.398528 64.398528 Loop time of 103.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.733 hours/ns, 9.668 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 | 102.91 | 102.91 | 102.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081379 | 0.081379 | 0.081379 | 0.0 | 0.08 Output | 0.00016523 | 0.00016523 | 0.00016523 | 0.0 | 0.00 Modify | 0.38477 | 0.38477 | 0.38477 | 0.0 | 0.37 Other | | 0.05844 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119088 ave 119088 max 119088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119088 Ave neighs/atom = 59.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.052103875261, Press = 0.487177453107371 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10432.469 -10432.469 -10513.174 -10513.174 312.3351 312.3351 28056.416 28056.416 64.398528 64.398528 72000 -10434.503 -10434.503 -10516.813 -10516.813 318.54543 318.54543 28070.282 28070.282 -1014.8483 -1014.8483 Loop time of 103.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.706 hours/ns, 9.677 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 | 102.81 | 102.81 | 102.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081934 | 0.081934 | 0.081934 | 0.0 | 0.08 Output | 0.00016597 | 0.00016597 | 0.00016597 | 0.0 | 0.00 Modify | 0.38813 | 0.38813 | 0.38813 | 0.0 | 0.38 Other | | 0.05759 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118986 ave 118986 max 118986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118986 Ave neighs/atom = 59.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.048286273795, Press = 0.599423807431341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencincil: 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10440.791 -10440.791 -10519.54 -10519.54 304.76771 304.76771 27987.462 27987.462 3118.4366 3118.4366 73000 -10445.881 -10445.881 -10522.398 -10522.398 296.12813 296.12813 28033.247 28033.247 303.59355 303.59355 Loop time of 102.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.519 hours/ns, 9.740 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 | 102.15 | 102.15 | 102.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0802 | 0.0802 | 0.0802 | 0.0 | 0.08 Output | 0.00016342 | 0.00016342 | 0.00016342 | 0.0 | 0.00 Modify | 0.3822 | 0.3822 | 0.3822 | 0.0 | 0.37 Other | | 0.05882 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119074 ave 119074 max 119074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119074 Ave neighs/atom = 59.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763579491319, Press = 1.13055383646369 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10445.881 -10445.881 -10522.398 -10522.398 296.12813 296.12813 28033.247 28033.247 303.59355 303.59355 74000 -10444.56 -10444.56 -10522.528 -10522.528 301.74447 301.74447 28062.833 28062.833 -1360.0403 -1360.0403 Loop time of 101.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.317 hours/ns, 9.810 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 | 101.42 | 101.42 | 101.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079721 | 0.079721 | 0.079721 | 0.0 | 0.08 Output | 0.00016742 | 0.00016742 | 0.00016742 | 0.0 | 0.00 Modify | 0.37815 | 0.37815 | 0.37815 | 0.0 | 0.37 Other | | 0.05862 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118928 ave 118928 max 118928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118928 Ave neighs/atom = 59.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77868585665, Press = 0.177290899666115 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10444.56 -10444.56 -10522.528 -10522.528 301.74447 301.74447 28062.833 28062.833 -1360.0403 -1360.0403 75000 -10444.201 -10444.201 -10521.198 -10521.198 297.98626 297.98626 28017.578 28017.578 1367.9395 1367.9395 Loop time of 102.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.581 hours/ns, 9.719 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 | 102.37 | 102.37 | 102.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079847 | 0.079847 | 0.079847 | 0.0 | 0.08 Output | 0.00022776 | 0.00022776 | 0.00022776 | 0.0 | 0.00 Modify | 0.38497 | 0.38497 | 0.38497 | 0.0 | 0.37 Other | | 0.0576 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118844 ave 118844 max 118844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118844 Ave neighs/atom = 59.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.753728359364, Press = 0.0432446155317958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10444.201 -10444.201 -10521.198 -10521.198 297.98626 297.98626 28017.578 28017.578 1367.9395 1367.9395 76000 -10448.835 -10448.835 -10522.029 -10522.029 283.27031 283.27031 28031.672 28031.672 277.83063 277.83063 Loop time of 102.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.604 hours/ns, 9.711 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 | 102.45 | 102.45 | 102.45 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081144 | 0.081144 | 0.081144 | 0.0 | 0.08 Output | 0.0001658 | 0.0001658 | 0.0001658 | 0.0 | 0.00 Modify | 0.38594 | 0.38594 | 0.38594 | 0.0 | 0.37 Other | | 0.05837 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118910 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740253134081, Press = 1.38591561201553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10448.835 -10448.835 -10522.029 -10522.029 283.27031 283.27031 28031.672 28031.672 277.83063 277.83063 77000 -10442.689 -10442.689 -10519.21 -10519.21 296.14452 296.14452 28109.101 28109.101 -3459.0316 -3459.0316 Loop time of 102.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.396 hours/ns, 9.782 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 | 101.7 | 101.7 | 101.7 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08001 | 0.08001 | 0.08001 | 0.0 | 0.08 Output | 0.00016381 | 0.00016381 | 0.00016381 | 0.0 | 0.00 Modify | 0.38314 | 0.38314 | 0.38314 | 0.0 | 0.37 Other | | 0.0578 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118934 ave 118934 max 118934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118934 Ave neighs/atom = 59.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.721589110571, Press = -0.256828981439916 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10442.689 -10442.689 -10519.21 -10519.21 296.14452 296.14452 28109.101 28109.101 -3459.0316 -3459.0316 78000 -10446.413 -10446.413 -10521.137 -10521.137 289.18786 289.18786 28005.607 28005.607 1943.7528 1943.7528 Loop time of 103.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.620 hours/ns, 9.706 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 | 102.51 | 102.51 | 102.51 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080588 | 0.080588 | 0.080588 | 0.0 | 0.08 Output | 0.00016667 | 0.00016667 | 0.00016667 | 0.0 | 0.00 Modify | 0.38844 | 0.38844 | 0.38844 | 0.0 | 0.38 Other | | 0.05869 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118694 ave 118694 max 118694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118694 Ave neighs/atom = 59.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712629108666, Press = 0.103482636146404 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10446.413 -10446.413 -10521.137 -10521.137 289.18786 289.18786 28005.607 28005.607 1943.7528 1943.7528 79000 -10440.151 -10440.151 -10517.448 -10517.448 299.14805 299.14805 28041.967 28041.967 382.37112 382.37112 Loop time of 102.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.456 hours/ns, 9.762 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 | 101.92 | 101.92 | 101.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080282 | 0.080282 | 0.080282 | 0.0 | 0.08 Output | 0.00016382 | 0.00016382 | 0.00016382 | 0.0 | 0.00 Modify | 0.38162 | 0.38162 | 0.38162 | 0.0 | 0.37 Other | | 0.05829 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3169 ave 3169 max 3169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118988 ave 118988 max 118988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118988 Ave neighs/atom = 59.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743427131405, Press = 0.821146574989941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10440.151 -10440.151 -10517.448 -10517.448 299.14805 299.14805 28041.967 28041.967 382.37112 382.37112 80000 -10444.847 -10444.847 -10520.525 -10520.525 292.88162 292.88162 28060.239 28060.239 -1096.8094 -1096.8094 Loop time of 103.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.779 hours/ns, 9.652 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 | 103.07 | 103.07 | 103.07 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081413 | 0.081413 | 0.081413 | 0.0 | 0.08 Output | 0.00016512 | 0.00016512 | 0.00016512 | 0.0 | 0.00 Modify | 0.39096 | 0.39096 | 0.39096 | 0.0 | 0.38 Other | | 0.05903 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118926 ave 118926 max 118926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118926 Ave neighs/atom = 59.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.771472124256, Press = 0.312370595139522 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10444.847 -10444.847 -10520.525 -10520.525 292.88162 292.88162 28060.239 28060.239 -1096.8094 -1096.8094 81000 -10443.33 -10443.33 -10518.563 -10518.563 291.15842 291.15842 28035.527 28035.527 536.96566 536.96566 Loop time of 103.996 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.888 hours/ns, 9.616 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 | 103.47 | 103.47 | 103.47 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080149 | 0.080149 | 0.080149 | 0.0 | 0.08 Output | 0.0001997 | 0.0001997 | 0.0001997 | 0.0 | 0.00 Modify | 0.39081 | 0.39081 | 0.39081 | 0.0 | 0.38 Other | | 0.05906 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118854 ave 118854 max 118854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118854 Ave neighs/atom = 59.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775318350378, Press = -0.0783541251203996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10443.33 -10443.33 -10518.563 -10518.563 291.15842 291.15842 28035.527 28035.527 536.96566 536.96566 82000 -10444.735 -10444.735 -10519.831 -10519.831 290.62718 290.62718 27997.786 27997.786 2479.1898 2479.1898 Loop time of 103.619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.783 hours/ns, 9.651 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 | 103.09 | 103.09 | 103.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080278 | 0.080278 | 0.080278 | 0.0 | 0.08 Output | 0.00016317 | 0.00016317 | 0.00016317 | 0.0 | 0.00 Modify | 0.38767 | 0.38767 | 0.38767 | 0.0 | 0.37 Other | | 0.0582 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118966 ave 118966 max 118966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118966 Ave neighs/atom = 59.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772918785971, Press = 1.25963484182388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10444.735 -10444.735 -10519.831 -10519.831 290.62718 290.62718 27997.786 27997.786 2479.1898 2479.1898 83000 -10447.992 -10447.992 -10522.68 -10522.68 289.04935 289.04935 28085.832 28085.832 -2563.0678 -2563.0678 Loop time of 103.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.871 hours/ns, 9.621 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 | 103.4 | 103.4 | 103.4 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081032 | 0.081032 | 0.081032 | 0.0 | 0.08 Output | 0.00016366 | 0.00016366 | 0.00016366 | 0.0 | 0.00 Modify | 0.39081 | 0.39081 | 0.39081 | 0.0 | 0.38 Other | | 0.05892 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3108 ave 3108 max 3108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119092 ave 119092 max 119092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119092 Ave neighs/atom = 59.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764516059402, Press = 0.685235489395568 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10447.992 -10447.992 -10522.68 -10522.68 289.04935 289.04935 28085.832 28085.832 -2563.0678 -2563.0678 84000 -10443.345 -10443.345 -10520.995 -10520.995 300.5147 300.5147 28039.559 28039.559 174.85451 174.85451 Loop time of 103.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.651 hours/ns, 9.695 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 | 102.62 | 102.62 | 102.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080014 | 0.080014 | 0.080014 | 0.0 | 0.08 Output | 0.00019881 | 0.00019881 | 0.00019881 | 0.0 | 0.00 Modify | 0.38457 | 0.38457 | 0.38457 | 0.0 | 0.37 Other | | 0.05893 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118760 ave 118760 max 118760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118760 Ave neighs/atom = 59.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744595300124, Press = -0.110188416156794 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10443.345 -10443.345 -10520.995 -10520.995 300.5147 300.5147 28039.559 28039.559 174.85451 174.85451 85000 -10445.886 -10445.886 -10522.682 -10522.682 297.20777 297.20777 28020.502 28020.502 1060.4231 1060.4231 Loop time of 103.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.643 hours/ns, 9.698 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 | 102.59 | 102.59 | 102.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080775 | 0.080775 | 0.080775 | 0.0 | 0.08 Output | 0.00016276 | 0.00016276 | 0.00016276 | 0.0 | 0.00 Modify | 0.38741 | 0.38741 | 0.38741 | 0.0 | 0.38 Other | | 0.05817 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118952 ave 118952 max 118952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118952 Ave neighs/atom = 59.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73243141425, Press = 0.633911524751781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10445.886 -10445.886 -10522.682 -10522.682 297.20777 297.20777 28020.502 28020.502 1060.4231 1060.4231 86000 -10441.496 -10441.496 -10518.624 -10518.624 298.49252 298.49252 28062.664 28062.664 -879.04422 -879.04422 Loop time of 101.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.304 hours/ns, 9.814 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 | 101.37 | 101.37 | 101.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079691 | 0.079691 | 0.079691 | 0.0 | 0.08 Output | 0.00019498 | 0.00019498 | 0.00019498 | 0.0 | 0.00 Modify | 0.38386 | 0.38386 | 0.38386 | 0.0 | 0.38 Other | | 0.05799 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118884 ave 118884 max 118884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118884 Ave neighs/atom = 59.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.742569542737, Press = 0.344184861566123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10441.496 -10441.496 -10518.624 -10518.624 298.49252 298.49252 28062.664 28062.664 -879.04422 -879.04422 87000 -10446.186 -10446.186 -10518.74 -10518.74 280.79212 280.79212 28029.713 28029.713 732.05205 732.05205 Loop time of 105.281 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.245 hours/ns, 9.498 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 | 104.74 | 104.74 | 104.74 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082566 | 0.082566 | 0.082566 | 0.0 | 0.08 Output | 0.00016355 | 0.00016355 | 0.00016355 | 0.0 | 0.00 Modify | 0.39733 | 0.39733 | 0.39733 | 0.0 | 0.38 Other | | 0.05875 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118870 ave 118870 max 118870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118870 Ave neighs/atom = 59.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754989336799, Press = 0.138066369193174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10446.186 -10446.186 -10518.74 -10518.74 280.79212 280.79212 28029.713 28029.713 732.05205 732.05205 88000 -10444.378 -10444.378 -10520.059 -10520.059 292.89346 292.89346 28035.345 28035.345 417.32222 417.32222 Loop time of 104.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.931 hours/ns, 9.602 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 | 103.62 | 103.62 | 103.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08179 | 0.08179 | 0.08179 | 0.0 | 0.08 Output | 0.00019575 | 0.00019575 | 0.00019575 | 0.0 | 0.00 Modify | 0.39429 | 0.39429 | 0.39429 | 0.0 | 0.38 Other | | 0.05888 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162 ave 3162 max 3162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118960 ave 118960 max 118960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118960 Ave neighs/atom = 59.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.729802203696, Press = 0.514209485426153 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10444.378 -10444.378 -10520.059 -10520.059 292.89346 292.89346 28035.345 28035.345 417.32222 417.32222 89000 -10446.782 -10446.782 -10522.535 -10522.535 293.16952 293.16952 28060.683 28060.683 -1260.3981 -1260.3981 Loop time of 105.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.333 hours/ns, 9.470 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 | 105.06 | 105.06 | 105.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082598 | 0.082598 | 0.082598 | 0.0 | 0.08 Output | 0.00016481 | 0.00016481 | 0.00016481 | 0.0 | 0.00 Modify | 0.39892 | 0.39892 | 0.39892 | 0.0 | 0.38 Other | | 0.05905 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118870 ave 118870 max 118870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118870 Ave neighs/atom = 59.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.739845486737, Press = 0.287671988955451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10446.782 -10446.782 -10522.535 -10522.535 293.16952 293.16952 28060.683 28060.683 -1260.3981 -1260.3981 90000 -10446.174 -10446.174 -10522.219 -10522.219 294.30445 294.30445 28015.922 28015.922 1280.8909 1280.8909 Loop time of 103.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.768 hours/ns, 9.656 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 | 103.04 | 103.04 | 103.04 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080367 | 0.080367 | 0.080367 | 0.0 | 0.08 Output | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.00 Modify | 0.38783 | 0.38783 | 0.38783 | 0.0 | 0.37 Other | | 0.05835 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118774 ave 118774 max 118774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118774 Ave neighs/atom = 59.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73339523189, Press = -0.303508279146235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10446.174 -10446.174 -10522.219 -10522.219 294.30445 294.30445 28015.922 28015.922 1280.8909 1280.8909 91000 -10445.176 -10445.176 -10521.237 -10521.237 294.36355 294.36355 28011.089 28011.089 1654.741 1654.741 Loop time of 104.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.045 hours/ns, 9.564 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 | 104.03 | 104.03 | 104.03 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080997 | 0.080997 | 0.080997 | 0.0 | 0.08 Output | 0.00020855 | 0.00020855 | 0.00020855 | 0.0 | 0.00 Modify | 0.39253 | 0.39253 | 0.39253 | 0.0 | 0.38 Other | | 0.0587 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118894 ave 118894 max 118894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118894 Ave neighs/atom = 59.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72092447792, Press = 1.28006867714908 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10445.176 -10445.176 -10521.237 -10521.237 294.36355 294.36355 28011.089 28011.089 1654.741 1654.741 92000 -10443.318 -10443.318 -10519.504 -10519.504 294.84711 294.84711 28081.898 28081.898 -2048.4984 -2048.4984 Loop time of 104.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.902 hours/ns, 9.611 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 | 103.52 | 103.52 | 103.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079941 | 0.079941 | 0.079941 | 0.0 | 0.08 Output | 0.00016461 | 0.00016461 | 0.00016461 | 0.0 | 0.00 Modify | 0.39195 | 0.39195 | 0.39195 | 0.0 | 0.38 Other | | 0.05872 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118906 ave 118906 max 118906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118906 Ave neighs/atom = 59.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.714444928477, Press = 0.262496934562302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10443.318 -10443.318 -10519.504 -10519.504 294.84711 294.84711 28081.898 28081.898 -2048.4984 -2048.4984 93000 -10447.019 -10447.019 -10521.66 -10521.66 288.86903 288.86903 28020.812 28020.812 1051.168 1051.168 Loop time of 102.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.569 hours/ns, 9.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.32 | 102.32 | 102.32 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080046 | 0.080046 | 0.080046 | 0.0 | 0.08 Output | 0.00020848 | 0.00020848 | 0.00020848 | 0.0 | 0.00 Modify | 0.38588 | 0.38588 | 0.38588 | 0.0 | 0.38 Other | | 0.05811 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118810 ave 118810 max 118810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118810 Ave neighs/atom = 59.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710217096161, Press = -0.0342230810367775 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10447.019 -10447.019 -10521.66 -10521.66 288.86903 288.86903 28020.812 28020.812 1051.168 1051.168 94000 -10444.452 -10444.452 -10520.987 -10520.987 296.19846 296.19846 28025.357 28025.357 911.16114 911.16114 Loop time of 102.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.589 hours/ns, 9.716 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 | 102.4 | 102.4 | 102.4 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079898 | 0.079898 | 0.079898 | 0.0 | 0.08 Output | 0.00016573 | 0.00016573 | 0.00016573 | 0.0 | 0.00 Modify | 0.38286 | 0.38286 | 0.38286 | 0.0 | 0.37 Other | | 0.05794 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685573490007, Press = 0.761000953250493 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10444.452 -10444.452 -10520.987 -10520.987 296.19846 296.19846 28025.357 28025.357 911.16114 911.16114 95000 -10447.197 -10447.197 -10522.463 -10522.463 291.28544 291.28544 28079.894 28079.894 -2222.6321 -2222.6321 Loop time of 103.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.876 hours/ns, 9.620 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 | 103.42 | 103.42 | 103.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080685 | 0.080685 | 0.080685 | 0.0 | 0.08 Output | 0.00020876 | 0.00020876 | 0.00020876 | 0.0 | 0.00 Modify | 0.39071 | 0.39071 | 0.39071 | 0.0 | 0.38 Other | | 0.05916 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118960 ave 118960 max 118960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118960 Ave neighs/atom = 59.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.688438542977, Press = 0.341080847998765 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10447.197 -10447.197 -10522.463 -10522.463 291.28544 291.28544 28079.894 28079.894 -2222.6321 -2222.6321 96000 -10442.955 -10442.955 -10520.88 -10520.88 301.578 301.578 28030.029 28030.029 737.40493 737.40493 Loop time of 103.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.741 hours/ns, 9.665 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 | 102.94 | 102.94 | 102.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080327 | 0.080327 | 0.080327 | 0.0 | 0.08 Output | 0.00016421 | 0.00016421 | 0.00016421 | 0.0 | 0.00 Modify | 0.38997 | 0.38997 | 0.38997 | 0.0 | 0.38 Other | | 0.05886 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118674 ave 118674 max 118674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118674 Ave neighs/atom = 59.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684517159213, Press = -0.287108185069939 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10442.955 -10442.955 -10520.88 -10520.88 301.578 301.578 28030.029 28030.029 737.40493 737.40493 97000 -10444.372 -10444.372 -10521.065 -10521.065 296.81187 296.81187 28016.723 28016.723 1443.7447 1443.7447 Loop time of 102.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.512 hours/ns, 9.742 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 | 102.12 | 102.12 | 102.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080348 | 0.080348 | 0.080348 | 0.0 | 0.08 Output | 0.00020267 | 0.00020267 | 0.00020267 | 0.0 | 0.00 Modify | 0.3848 | 0.3848 | 0.3848 | 0.0 | 0.37 Other | | 0.05815 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118878 ave 118878 max 118878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118878 Ave neighs/atom = 59.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.700784176613, Press = 0.732592217889735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10444.372 -10444.372 -10521.065 -10521.065 296.81187 296.81187 28016.723 28016.723 1443.7447 1443.7447 98000 -10446.192 -10446.192 -10520.736 -10520.736 288.49085 288.49085 28052.996 28052.996 -625.13734 -625.13734 Loop time of 103.088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.636 hours/ns, 9.700 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 | 102.56 | 102.56 | 102.56 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080923 | 0.080923 | 0.080923 | 0.0 | 0.08 Output | 0.00016378 | 0.00016378 | 0.00016378 | 0.0 | 0.00 Modify | 0.38821 | 0.38821 | 0.38821 | 0.0 | 0.38 Other | | 0.05824 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118894 ave 118894 max 118894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118894 Ave neighs/atom = 59.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730695300464, Press = 0.371735231654953 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10446.192 -10446.192 -10520.736 -10520.736 288.49085 288.49085 28052.996 28052.996 -625.13734 -625.13734 99000 -10441.933 -10441.933 -10520.387 -10520.387 303.62442 303.62442 28046.7 28046.7 -84.245189 -84.245189 Loop time of 105.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.272 hours/ns, 9.490 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 | 104.84 | 104.84 | 104.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083514 | 0.083514 | 0.083514 | 0.0 | 0.08 Output | 0.0001658 | 0.0001658 | 0.0001658 | 0.0 | 0.00 Modify | 0.3975 | 0.3975 | 0.3975 | 0.0 | 0.38 Other | | 0.0598 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118916 ave 118916 max 118916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118916 Ave neighs/atom = 59.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744926845509, Press = 0.171543918598778 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10441.933 -10441.933 -10520.387 -10520.387 303.62442 303.62442 28046.7 28046.7 -84.245189 -84.245189 100000 -10445.517 -10445.517 -10522.869 -10522.869 299.36115 299.36115 28031.685 28031.685 340.58886 340.58886 Loop time of 105.006 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.168 hours/ns, 9.523 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 | 104.47 | 104.47 | 104.47 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082029 | 0.082029 | 0.082029 | 0.0 | 0.08 Output | 0.00016565 | 0.00016565 | 0.00016565 | 0.0 | 0.00 Modify | 0.39619 | 0.39619 | 0.39619 | 0.0 | 0.38 Other | | 0.05903 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118798 ave 118798 max 118798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118798 Ave neighs/atom = 59.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.745392505702, Press = 0.505712441582959 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10445.517 -10445.517 -10522.869 -10522.869 299.36115 299.36115 28031.685 28031.685 340.58886 340.58886 101000 -10449.095 -10449.095 -10520.478 -10520.478 276.25812 276.25812 28068.691 28068.691 -1489.1014 -1489.1014 Loop time of 103.703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.806 hours/ns, 9.643 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 | 103.18 | 103.18 | 103.18 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080216 | 0.080216 | 0.080216 | 0.0 | 0.08 Output | 0.00016506 | 0.00016506 | 0.00016506 | 0.0 | 0.00 Modify | 0.38742 | 0.38742 | 0.38742 | 0.0 | 0.37 Other | | 0.05877 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118962 ave 118962 max 118962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118962 Ave neighs/atom = 59.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743254087988, Press = 0.277241768267227 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10449.095 -10449.095 -10520.478 -10520.478 276.25812 276.25812 28068.691 28068.691 -1489.1014 -1489.1014 102000 -10444.481 -10444.481 -10519.704 -10519.704 291.12043 291.12043 28023.326 28023.326 1115.2908 1115.2908 Loop time of 102.504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.473 hours/ns, 9.756 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 | 101.98 | 101.98 | 101.98 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07915 | 0.07915 | 0.07915 | 0.0 | 0.08 Output | 0.00016342 | 0.00016342 | 0.00016342 | 0.0 | 0.00 Modify | 0.38396 | 0.38396 | 0.38396 | 0.0 | 0.37 Other | | 0.05808 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118850 ave 118850 max 118850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118850 Ave neighs/atom = 59.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72435135042, Press = -0.360034841639567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10444.481 -10444.481 -10519.704 -10519.704 291.12043 291.12043 28023.326 28023.326 1115.2908 1115.2908 103000 -10449.4 -10449.4 -10522.194 -10522.194 281.72195 281.72195 28009.239 28009.239 1518.6452 1518.6452 Loop time of 106.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.634 hours/ns, 9.374 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 | 106.13 | 106.13 | 106.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082322 | 0.082322 | 0.082322 | 0.0 | 0.08 Output | 0.00026208 | 0.00026208 | 0.00026208 | 0.0 | 0.00 Modify | 0.40702 | 0.40702 | 0.40702 | 0.0 | 0.38 Other | | 0.06003 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119006 ave 119006 max 119006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119006 Ave neighs/atom = 59.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.714644678806, Press = 0.802999018505496 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10449.4 -10449.4 -10522.194 -10522.194 281.72195 281.72195 28009.239 28009.239 1518.6452 1518.6452 104000 -10442.056 -10442.056 -10518.428 -10518.428 295.56825 295.56825 28073.89 28073.89 -1488.5266 -1488.5266 Loop time of 103.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.702 hours/ns, 9.678 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 | 102.8 | 102.8 | 102.8 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080366 | 0.080366 | 0.080366 | 0.0 | 0.08 Output | 0.00016337 | 0.00016337 | 0.00016337 | 0.0 | 0.00 Modify | 0.38833 | 0.38833 | 0.38833 | 0.0 | 0.38 Other | | 0.0583 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.700578504838, Press = 0.297276899864214 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10442.056 -10442.056 -10518.428 -10518.428 295.56825 295.56825 28073.89 28073.89 -1488.5266 -1488.5266 105000 -10445.155 -10445.155 -10522.97 -10522.97 301.15307 301.15307 28038.25 28038.25 -21.072922 -21.072922 Loop time of 103.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.854 hours/ns, 9.627 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 | 103.35 | 103.35 | 103.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080651 | 0.080651 | 0.080651 | 0.0 | 0.08 Output | 0.00016407 | 0.00016407 | 0.00016407 | 0.0 | 0.00 Modify | 0.38986 | 0.38986 | 0.38986 | 0.0 | 0.38 Other | | 0.05886 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118882 ave 118882 max 118882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118882 Ave neighs/atom = 59.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.718853408416, Press = 0.0945554682654658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10445.155 -10445.155 -10522.97 -10522.97 301.15307 301.15307 28038.25 28038.25 -21.072922 -21.072922 106000 -10441.681 -10441.681 -10518.999 -10518.999 299.22933 299.22933 28042.95 28042.95 130.23042 130.23042 Loop time of 106.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.491 hours/ns, 9.419 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 | 105.63 | 105.63 | 105.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081578 | 0.081578 | 0.081578 | 0.0 | 0.08 Output | 0.00027081 | 0.00027081 | 0.00027081 | 0.0 | 0.00 Modify | 0.40173 | 0.40173 | 0.40173 | 0.0 | 0.38 Other | | 0.06008 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118860 ave 118860 max 118860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118860 Ave neighs/atom = 59.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749048339783, Press = 0.255671341461687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10441.681 -10441.681 -10518.999 -10518.999 299.22933 299.22933 28042.95 28042.95 130.23042 130.23042 107000 -10445.374 -10445.374 -10519.608 -10519.608 287.29414 287.29414 28043.617 28043.617 -156.57264 -156.57264 Loop time of 105.716 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.366 hours/ns, 9.459 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 | 105.17 | 105.17 | 105.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082017 | 0.082017 | 0.082017 | 0.0 | 0.08 Output | 0.00016514 | 0.00016514 | 0.00016514 | 0.0 | 0.00 Modify | 0.40069 | 0.40069 | 0.40069 | 0.0 | 0.38 Other | | 0.05931 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118864 ave 118864 max 118864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118864 Ave neighs/atom = 59.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76651491526, Press = 0.303739052330321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10445.374 -10445.374 -10519.608 -10519.608 287.29414 287.29414 28043.617 28043.617 -156.57264 -156.57264 108000 -10442.899 -10442.899 -10520.133 -10520.133 298.90372 298.90372 28042.436 28042.436 29.967489 29.967489 Loop time of 106.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.541 hours/ns, 9.403 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 | 105.8 | 105.8 | 105.8 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08361 | 0.08361 | 0.08361 | 0.0 | 0.08 Output | 0.00016419 | 0.00016419 | 0.00016419 | 0.0 | 0.00 Modify | 0.40555 | 0.40555 | 0.40555 | 0.0 | 0.38 Other | | 0.05978 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118938 ave 118938 max 118938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118938 Ave neighs/atom = 59.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79452524586, Press = 0.0430670638700771 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10442.899 -10442.899 -10520.133 -10520.133 298.90372 298.90372 28042.436 28042.436 29.967489 29.967489 109000 -10443.146 -10443.146 -10518.456 -10518.456 291.45584 291.45584 28023.732 28023.732 1111.9048 1111.9048 Loop time of 105.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.376 hours/ns, 9.456 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 | 105.21 | 105.21 | 105.21 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082128 | 0.082128 | 0.082128 | 0.0 | 0.08 Output | 0.00024565 | 0.00024565 | 0.00024565 | 0.0 | 0.00 Modify | 0.39835 | 0.39835 | 0.39835 | 0.0 | 0.38 Other | | 0.05931 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118868 ave 118868 max 118868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118868 Ave neighs/atom = 59.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791295787337, Press = 0.492202359802956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10443.146 -10443.146 -10518.456 -10518.456 291.45584 291.45584 28023.732 28023.732 1111.9048 1111.9048 110000 -10446.587 -10446.587 -10521.383 -10521.383 289.46814 289.46814 28071.618 28071.618 -1728.7413 -1728.7413 Loop time of 105.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.244 hours/ns, 9.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.74 | 104.74 | 104.74 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082066 | 0.082066 | 0.082066 | 0.0 | 0.08 Output | 0.00016407 | 0.00016407 | 0.00016407 | 0.0 | 0.00 Modify | 0.39365 | 0.39365 | 0.39365 | 0.0 | 0.37 Other | | 0.05903 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118994 ave 118994 max 118994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118994 Ave neighs/atom = 59.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790490743982, Press = 0.198924339066764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10446.587 -10446.587 -10521.383 -10521.383 289.46814 289.46814 28071.618 28071.618 -1728.7413 -1728.7413 111000 -10443.833 -10443.833 -10520.671 -10520.671 297.37146 297.37146 28022.893 28022.893 1076.4877 1076.4877 Loop time of 103.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.737 hours/ns, 9.666 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 | 102.92 | 102.92 | 102.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081507 | 0.081507 | 0.081507 | 0.0 | 0.08 Output | 0.00028323 | 0.00028323 | 0.00028323 | 0.0 | 0.00 Modify | 0.3883 | 0.3883 | 0.3883 | 0.0 | 0.38 Other | | 0.05872 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118864 ave 118864 max 118864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118864 Ave neighs/atom = 59.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774196454652, Press = -0.323803183457849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10443.833 -10443.833 -10520.671 -10520.671 297.37146 297.37146 28022.893 28022.893 1076.4877 1076.4877 112000 -10448.794 -10448.794 -10523.645 -10523.645 289.68157 289.68157 28010.85 28010.85 1327.4985 1327.4985 Loop time of 105.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.374 hours/ns, 9.456 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 | 105.2 | 105.2 | 105.2 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082307 | 0.082307 | 0.082307 | 0.0 | 0.08 Output | 0.00019485 | 0.00019485 | 0.00019485 | 0.0 | 0.00 Modify | 0.40203 | 0.40203 | 0.40203 | 0.0 | 0.38 Other | | 0.05973 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118910 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.767452648655, Press = 0.753648768232158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10448.794 -10448.794 -10523.645 -10523.645 289.68157 289.68157 28010.85 28010.85 1327.4985 1327.4985 113000 -10445.223 -10445.223 -10521.408 -10521.408 294.84292 294.84292 28075.83 28075.83 -1953.4041 -1953.4041 Loop time of 104.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.011 hours/ns, 9.575 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 | 103.91 | 103.91 | 103.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080427 | 0.080427 | 0.080427 | 0.0 | 0.08 Output | 0.00016386 | 0.00016386 | 0.00016386 | 0.0 | 0.00 Modify | 0.39533 | 0.39533 | 0.39533 | 0.0 | 0.38 Other | | 0.05886 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118910 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740686320002, Press = 0.0829232840567307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10445.223 -10445.223 -10521.408 -10521.408 294.84292 294.84292 28075.83 28075.83 -1953.4041 -1953.4041 114000 -10441.692 -10441.692 -10518.892 -10518.892 298.77221 298.77221 28031.915 28031.915 623.56402 623.56402 Loop time of 104.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.945 hours/ns, 9.597 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 | 103.67 | 103.67 | 103.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079998 | 0.079998 | 0.079998 | 0.0 | 0.08 Output | 0.00016416 | 0.00016416 | 0.00016416 | 0.0 | 0.00 Modify | 0.39286 | 0.39286 | 0.39286 | 0.0 | 0.38 Other | | 0.05856 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118786 ave 118786 max 118786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118786 Ave neighs/atom = 59.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.753874367461, Press = 0.052060616310872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10441.692 -10441.692 -10518.892 -10518.892 298.77221 298.77221 28031.915 28031.915 623.56402 623.56402 115000 -10445.457 -10445.457 -10519.859 -10519.859 287.94164 287.94164 28035.56 28035.56 392.12537 392.12537 Loop time of 103.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.662 hours/ns, 9.692 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 | 102.66 | 102.66 | 102.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079131 | 0.079131 | 0.079131 | 0.0 | 0.08 Output | 0.00024685 | 0.00024685 | 0.00024685 | 0.0 | 0.00 Modify | 0.38722 | 0.38722 | 0.38722 | 0.0 | 0.38 Other | | 0.05856 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118914 ave 118914 max 118914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118914 Ave neighs/atom = 59.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779961096274, Press = 0.424611327690182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10445.457 -10445.457 -10519.859 -10519.859 287.94164 287.94164 28035.56 28035.56 392.12537 392.12537 116000 -10442.756 -10442.756 -10519.76 -10519.76 298.01414 298.01414 28068.35 28068.35 -1403.243 -1403.243 Loop time of 102.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.569 hours/ns, 9.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.33 | 102.33 | 102.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078936 | 0.078936 | 0.078936 | 0.0 | 0.08 Output | 0.00020586 | 0.00020586 | 0.00020586 | 0.0 | 0.00 Modify | 0.38321 | 0.38321 | 0.38321 | 0.0 | 0.37 Other | | 0.05829 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118970 ave 118970 max 118970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118970 Ave neighs/atom = 59.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792621746813, Press = 0.0140385461676361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10442.756 -10442.756 -10519.76 -10519.76 298.01414 298.01414 28068.35 28068.35 -1403.243 -1403.243 117000 -10443.789 -10443.789 -10521.172 -10521.172 299.47987 299.47987 27985.55 27985.55 3021.834 3021.834 Loop time of 104.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.992 hours/ns, 9.581 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 | 103.84 | 103.84 | 103.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081467 | 0.081467 | 0.081467 | 0.0 | 0.08 Output | 0.00016628 | 0.00016628 | 0.00016628 | 0.0 | 0.00 Modify | 0.39446 | 0.39446 | 0.39446 | 0.0 | 0.38 Other | | 0.059 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118894 ave 118894 max 118894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118894 Ave neighs/atom = 59.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819866950974, Press = -0.354165457780687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10443.789 -10443.789 -10521.172 -10521.172 299.47987 299.47987 27985.55 27985.55 3021.834 3021.834 118000 -10441.944 -10441.944 -10517.282 -10517.282 291.56747 291.56747 28037.507 28037.507 514.64153 514.64153 Loop time of 103.946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.874 hours/ns, 9.620 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 | 103.42 | 103.42 | 103.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08149 | 0.08149 | 0.08149 | 0.0 | 0.08 Output | 0.00016318 | 0.00016318 | 0.00016318 | 0.0 | 0.00 Modify | 0.38849 | 0.38849 | 0.38849 | 0.0 | 0.37 Other | | 0.05895 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119038 ave 119038 max 119038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119038 Ave neighs/atom = 59.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825849893198, Press = 0.963030178425751 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10441.944 -10441.944 -10517.282 -10517.282 291.56747 291.56747 28037.507 28037.507 514.64153 514.64153 119000 -10444.6 -10444.6 -10521.013 -10521.013 295.72536 295.72536 28064.289 28064.289 -1330.4001 -1330.4001 Loop time of 105.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.411 hours/ns, 9.445 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 | 105.34 | 105.34 | 105.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082339 | 0.082339 | 0.082339 | 0.0 | 0.08 Output | 0.00016721 | 0.00016721 | 0.00016721 | 0.0 | 0.00 Modify | 0.39977 | 0.39977 | 0.39977 | 0.0 | 0.38 Other | | 0.05904 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119000 ave 119000 max 119000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119000 Ave neighs/atom = 59.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829069772836, Press = -0.0287357139350485 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10444.6 -10444.6 -10521.013 -10521.013 295.72536 295.72536 28064.289 28064.289 -1330.4001 -1330.4001 120000 -10445.032 -10445.032 -10521.254 -10521.254 294.98795 294.98795 28013.323 28013.323 1296.93 1296.93 Loop time of 106.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.556 hours/ns, 9.399 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 | 105.86 | 105.86 | 105.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082154 | 0.082154 | 0.082154 | 0.0 | 0.08 Output | 0.00020324 | 0.00020324 | 0.00020324 | 0.0 | 0.00 Modify | 0.40106 | 0.40106 | 0.40106 | 0.0 | 0.38 Other | | 0.05986 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118890 ave 118890 max 118890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118890 Ave neighs/atom = 59.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830316398295, Press = 0.165597735684131 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10445.032 -10445.032 -10521.254 -10521.254 294.98795 294.98795 28013.323 28013.323 1296.93 1296.93 121000 -10445.85 -10445.85 -10522.408 -10522.408 296.28688 296.28688 28051.34 28051.34 -776.43205 -776.43205 Loop time of 104.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.939 hours/ns, 9.599 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 | 103.65 | 103.65 | 103.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081498 | 0.081498 | 0.081498 | 0.0 | 0.08 Output | 0.00022831 | 0.00022831 | 0.00022831 | 0.0 | 0.00 Modify | 0.39 | 0.39 | 0.39 | 0.0 | 0.37 Other | | 0.05839 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119000 ave 119000 max 119000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119000 Ave neighs/atom = 59.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816340510215, Press = 0.477999826019304 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10445.85 -10445.85 -10522.408 -10522.408 296.28688 296.28688 28051.34 28051.34 -776.43205 -776.43205 122000 -10445.626 -10445.626 -10521.5 -10521.5 293.63983 293.63983 28080.094 28080.094 -2216.4643 -2216.4643 Loop time of 103.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.693 hours/ns, 9.681 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 | 102.77 | 102.77 | 102.77 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079708 | 0.079708 | 0.079708 | 0.0 | 0.08 Output | 0.00016577 | 0.00016577 | 0.00016577 | 0.0 | 0.00 Modify | 0.38351 | 0.38351 | 0.38351 | 0.0 | 0.37 Other | | 0.0582 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3108 ave 3108 max 3108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118876 ave 118876 max 118876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118876 Ave neighs/atom = 59.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831842113048, Press = -0.554952366262519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10445.626 -10445.626 -10521.5 -10521.5 293.63983 293.63983 28080.094 28080.094 -2216.4643 -2216.4643 123000 -10443.78 -10443.78 -10520.195 -10520.195 295.73218 295.73218 27979.931 27979.931 3414.5335 3414.5335 Loop time of 104.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.918 hours/ns, 9.606 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 | 103.57 | 103.57 | 103.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081568 | 0.081568 | 0.081568 | 0.0 | 0.08 Output | 0.00016368 | 0.00016368 | 0.00016368 | 0.0 | 0.00 Modify | 0.39365 | 0.39365 | 0.39365 | 0.0 | 0.38 Other | | 0.05866 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118740 ave 118740 max 118740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118740 Ave neighs/atom = 59.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828430061853, Press = 0.223991775239736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10443.78 -10443.78 -10520.195 -10520.195 295.73218 295.73218 27979.931 27979.931 3414.5335 3414.5335 124000 -10447.234 -10447.234 -10521.348 -10521.348 286.82778 286.82778 28053.43 28053.43 -932.86943 -932.86943 Loop time of 104.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.942 hours/ns, 9.598 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 | 103.66 | 103.66 | 103.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08079 | 0.08079 | 0.08079 | 0.0 | 0.08 Output | 0.00016382 | 0.00016382 | 0.00016382 | 0.0 | 0.00 Modify | 0.39184 | 0.39184 | 0.39184 | 0.0 | 0.38 Other | | 0.05835 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119000 ave 119000 max 119000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119000 Ave neighs/atom = 59.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818317742377, Press = 0.586643460267323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10447.234 -10447.234 -10521.348 -10521.348 286.82778 286.82778 28053.43 28053.43 -932.86943 -932.86943 125000 -10441.936 -10441.936 -10517.317 -10517.317 291.7314 291.7314 28060.316 28060.316 -717.539 -717.539 Loop time of 103.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.681 hours/ns, 9.685 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 | 102.72 | 102.72 | 102.72 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079982 | 0.079982 | 0.079982 | 0.0 | 0.08 Output | 0.00016506 | 0.00016506 | 0.00016506 | 0.0 | 0.00 Modify | 0.38925 | 0.38925 | 0.38925 | 0.0 | 0.38 Other | | 0.0582 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829778464761, Press = -0.0123540621800259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10441.936 -10441.936 -10517.317 -10517.317 291.7314 291.7314 28060.316 28060.316 -717.539 -717.539 126000 -10443.271 -10443.271 -10520.238 -10520.238 297.86773 297.86773 28012.177 28012.177 1559.8691 1559.8691 Loop time of 105.473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.298 hours/ns, 9.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.93 | 104.93 | 104.93 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081907 | 0.081907 | 0.081907 | 0.0 | 0.08 Output | 0.00016647 | 0.00016647 | 0.00016647 | 0.0 | 0.00 Modify | 0.40084 | 0.40084 | 0.40084 | 0.0 | 0.38 Other | | 0.05943 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118880 ave 118880 max 118880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118880 Ave neighs/atom = 59.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838693788666, Press = 0.22359455623133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10443.271 -10443.271 -10520.238 -10520.238 297.86773 297.86773 28012.177 28012.177 1559.8691 1559.8691 127000 -10444.591 -10444.591 -10519.689 -10519.689 290.63782 290.63782 28070.632 28070.632 -1633.567 -1633.567 Loop time of 104.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.038 hours/ns, 9.566 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 | 104.01 | 104.01 | 104.01 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081461 | 0.081461 | 0.081461 | 0.0 | 0.08 Output | 0.00020794 | 0.00020794 | 0.00020794 | 0.0 | 0.00 Modify | 0.39161 | 0.39161 | 0.39161 | 0.0 | 0.37 Other | | 0.05829 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845095373959, Press = 0.79072245357932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10444.591 -10444.591 -10519.689 -10519.689 290.63782 290.63782 28070.632 28070.632 -1633.567 -1633.567 128000 -10445.521 -10445.521 -10521.571 -10521.571 294.32394 294.32394 28082.262 28082.262 -2364.4292 -2364.4292 Loop time of 100.924 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.035 hours/ns, 9.908 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 | 100.41 | 100.41 | 100.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079476 | 0.079476 | 0.079476 | 0.0 | 0.08 Output | 0.00050005 | 0.00050005 | 0.00050005 | 0.0 | 0.00 Modify | 0.37569 | 0.37569 | 0.37569 | 0.0 | 0.37 Other | | 0.05732 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118788 ave 118788 max 118788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118788 Ave neighs/atom = 59.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843040016851, Press = -0.493140783057099 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10445.521 -10445.521 -10521.571 -10521.571 294.32394 294.32394 28082.262 28082.262 -2364.4292 -2364.4292 129000 -10443.524 -10443.524 -10520.247 -10520.247 296.92709 296.92709 28002.15 28002.15 2205.8453 2205.8453 Loop time of 103.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.872 hours/ns, 9.621 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 | 103.41 | 103.41 | 103.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080467 | 0.080467 | 0.080467 | 0.0 | 0.08 Output | 0.00016408 | 0.00016408 | 0.00016408 | 0.0 | 0.00 Modify | 0.38882 | 0.38882 | 0.38882 | 0.0 | 0.37 Other | | 0.05844 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118854 ave 118854 max 118854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118854 Ave neighs/atom = 59.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836749610383, Press = 0.348330900734358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10443.524 -10443.524 -10520.247 -10520.247 296.92709 296.92709 28002.15 28002.15 2205.8453 2205.8453 130000 -10445.626 -10445.626 -10519.311 -10519.311 285.167 285.167 28051.103 28051.103 -529.25749 -529.25749 Loop time of 103.583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.773 hours/ns, 9.654 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 | 103.05 | 103.05 | 103.05 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081643 | 0.081643 | 0.081643 | 0.0 | 0.08 Output | 0.00016478 | 0.00016478 | 0.00016478 | 0.0 | 0.00 Modify | 0.39153 | 0.39153 | 0.39153 | 0.0 | 0.38 Other | | 0.05845 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119036 ave 119036 max 119036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119036 Ave neighs/atom = 59.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824631837223, Press = 0.574628141220618 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10445.626 -10445.626 -10519.311 -10519.311 285.167 285.167 28051.103 28051.103 -529.25749 -529.25749 131000 -10441.596 -10441.596 -10518.631 -10518.631 298.13121 298.13121 28063.975 28063.975 -946.91621 -946.91621 Loop time of 102.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.475 hours/ns, 9.755 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 | 101.99 | 101.99 | 101.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08018 | 0.08018 | 0.08018 | 0.0 | 0.08 Output | 0.00016859 | 0.00016859 | 0.00016859 | 0.0 | 0.00 Modify | 0.3827 | 0.3827 | 0.3827 | 0.0 | 0.37 Other | | 0.05782 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118918 ave 118918 max 118918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118918 Ave neighs/atom = 59.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830676113887, Press = -0.0115368337801759 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10441.596 -10441.596 -10518.631 -10518.631 298.13121 298.13121 28063.975 28063.975 -946.91621 -946.91621 132000 -10445.35 -10445.35 -10521.58 -10521.58 295.01943 295.01943 27999.625 27999.625 2262.9804 2262.9804 Loop time of 103.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.841 hours/ns, 9.631 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 | 103.3 | 103.3 | 103.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080571 | 0.080571 | 0.080571 | 0.0 | 0.08 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.38691 | 0.38691 | 0.38691 | 0.0 | 0.37 Other | | 0.05817 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118918 ave 118918 max 118918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118918 Ave neighs/atom = 59.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847075475548, Press = 0.212652678944755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10445.35 -10445.35 -10521.58 -10521.58 295.01943 295.01943 27999.625 27999.625 2262.9804 2262.9804 133000 -10442.351 -10442.351 -10519.05 -10519.05 296.83292 296.83292 28068.438 28068.438 -1318.1341 -1318.1341 Loop time of 102.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.484 hours/ns, 9.752 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 | 102.02 | 102.02 | 102.02 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080094 | 0.080094 | 0.080094 | 0.0 | 0.08 Output | 0.00020759 | 0.00020759 | 0.00020759 | 0.0 | 0.00 Modify | 0.38296 | 0.38296 | 0.38296 | 0.0 | 0.37 Other | | 0.05797 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119054 ave 119054 max 119054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119054 Ave neighs/atom = 59.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870442487133, Press = 1.024022912596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10442.351 -10442.351 -10519.05 -10519.05 296.83292 296.83292 28068.438 28068.438 -1318.1341 -1318.1341 134000 -10443.059 -10443.059 -10520.232 -10520.232 298.6683 298.6683 28066.819 28066.819 -1250.4443 -1250.4443 Loop time of 104.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.946 hours/ns, 9.596 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 | 103.68 | 103.68 | 103.68 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080338 | 0.080338 | 0.080338 | 0.0 | 0.08 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.39017 | 0.39017 | 0.39017 | 0.0 | 0.37 Other | | 0.05848 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118850 ave 118850 max 118850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118850 Ave neighs/atom = 59.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870677122109, Press = -0.0323140033690635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10443.059 -10443.059 -10520.232 -10520.232 298.6683 298.6683 28066.819 28066.819 -1250.4443 -1250.4443 135000 -10447.272 -10447.272 -10522.812 -10522.812 292.34833 292.34833 28015.001 28015.001 1243.2791 1243.2791 Loop time of 103.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.671 hours/ns, 9.688 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 | 102.69 | 102.69 | 102.69 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079573 | 0.079573 | 0.079573 | 0.0 | 0.08 Output | 0.00016646 | 0.00016646 | 0.00016646 | 0.0 | 0.00 Modify | 0.3862 | 0.3862 | 0.3862 | 0.0 | 0.37 Other | | 0.05842 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118888 ave 118888 max 118888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118888 Ave neighs/atom = 59.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867905109537, Press = 0.249631154001778 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10447.272 -10447.272 -10522.812 -10522.812 292.34833 292.34833 28015.001 28015.001 1243.2791 1243.2791 136000 -10443.693 -10443.693 -10518.072 -10518.072 287.85438 287.85438 28054.02 28054.02 -574.537 -574.537 Loop time of 105.374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.271 hours/ns, 9.490 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 | 104.84 | 104.84 | 104.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08161 | 0.08161 | 0.08161 | 0.0 | 0.08 Output | 0.00022508 | 0.00022508 | 0.00022508 | 0.0 | 0.00 Modify | 0.39742 | 0.39742 | 0.39742 | 0.0 | 0.38 Other | | 0.05892 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850111542103, Press = 0.516054696068628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10443.693 -10443.693 -10518.072 -10518.072 287.85438 287.85438 28054.02 28054.02 -574.537 -574.537 137000 -10445.008 -10445.008 -10519.789 -10519.789 289.41049 289.41049 28063.504 28063.504 -1205.4525 -1205.4525 Loop time of 103.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.805 hours/ns, 9.643 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 | 103.17 | 103.17 | 103.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08004 | 0.08004 | 0.08004 | 0.0 | 0.08 Output | 0.00021304 | 0.00021304 | 0.00021304 | 0.0 | 0.00 Modify | 0.38722 | 0.38722 | 0.38722 | 0.0 | 0.37 Other | | 0.05904 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119024 ave 119024 max 119024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119024 Ave neighs/atom = 59.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852337326986, Press = -0.107354864239712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10445.008 -10445.008 -10519.789 -10519.789 289.41049 289.41049 28063.504 28063.504 -1205.4525 -1205.4525 138000 -10442.412 -10442.412 -10519.689 -10519.689 299.07271 299.07271 27977.137 27977.137 3637.5089 3637.5089 Loop time of 104.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.941 hours/ns, 9.598 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 | 103.65 | 103.65 | 103.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082115 | 0.082115 | 0.082115 | 0.0 | 0.08 Output | 0.0001683 | 0.0001683 | 0.0001683 | 0.0 | 0.00 Modify | 0.39185 | 0.39185 | 0.39185 | 0.0 | 0.38 Other | | 0.05917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118914 ave 118914 max 118914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118914 Ave neighs/atom = 59.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856427322021, Press = 0.32059949813416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10442.412 -10442.412 -10519.689 -10519.689 299.07271 299.07271 27977.137 27977.137 3637.5089 3637.5089 139000 -10445.688 -10445.688 -10519.563 -10519.563 285.90513 285.90513 28053.416 28053.416 -383.5937 -383.5937 Loop time of 103.502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.750 hours/ns, 9.662 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 | 102.97 | 102.97 | 102.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081427 | 0.081427 | 0.081427 | 0.0 | 0.08 Output | 0.00017001 | 0.00017001 | 0.00017001 | 0.0 | 0.00 Modify | 0.38681 | 0.38681 | 0.38681 | 0.0 | 0.37 Other | | 0.05839 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162 ave 3162 max 3162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119186 ave 119186 max 119186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119186 Ave neighs/atom = 59.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845559692314, Press = 0.702931657241209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10445.688 -10445.688 -10519.563 -10519.563 285.90513 285.90513 28053.416 28053.416 -383.5937 -383.5937 140000 -10444.899 -10444.899 -10519.753 -10519.753 289.69463 289.69463 28049.763 28049.763 -292.07578 -292.07578 Loop time of 103.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.828 hours/ns, 9.636 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 | 103.25 | 103.25 | 103.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080855 | 0.080855 | 0.080855 | 0.0 | 0.08 Output | 0.00016502 | 0.00016502 | 0.00016502 | 0.0 | 0.00 Modify | 0.38789 | 0.38789 | 0.38789 | 0.0 | 0.37 Other | | 0.05864 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118876 ave 118876 max 118876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118876 Ave neighs/atom = 59.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838576395826, Press = 0.138409444142075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10444.899 -10444.899 -10519.753 -10519.753 289.69463 289.69463 28049.763 28049.763 -292.07578 -292.07578 141000 -10444.306 -10444.306 -10520.59 -10520.59 295.23003 295.23003 28028.888 28028.888 706.02532 706.02532 Loop time of 102.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.540 hours/ns, 9.733 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 | 102.22 | 102.22 | 102.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079537 | 0.079537 | 0.079537 | 0.0 | 0.08 Output | 0.00019645 | 0.00019645 | 0.00019645 | 0.0 | 0.00 Modify | 0.38202 | 0.38202 | 0.38202 | 0.0 | 0.37 Other | | 0.05792 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118964 ave 118964 max 118964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118964 Ave neighs/atom = 59.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820934402473, Press = 0.363847184026514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10444.306 -10444.306 -10520.59 -10520.59 295.23003 295.23003 28028.888 28028.888 706.02532 706.02532 142000 -10447.024 -10447.024 -10520.756 -10520.756 285.34932 285.34932 28063.795 28063.795 -1241.9604 -1241.9604 Loop time of 105.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.287 hours/ns, 9.485 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 | 104.89 | 104.89 | 104.89 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082847 | 0.082847 | 0.082847 | 0.0 | 0.08 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.39857 | 0.39857 | 0.39857 | 0.0 | 0.38 Other | | 0.05914 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818287857737, Press = 0.336861494970429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10447.024 -10447.024 -10520.756 -10520.756 285.34932 285.34932 28063.795 28063.795 -1241.9604 -1241.9604 143000 -10443.048 -10443.048 -10520.795 -10520.795 300.88796 300.88796 28035.355 28035.355 482.96077 482.96077 Loop time of 103.431 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.731 hours/ns, 9.668 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 | 102.9 | 102.9 | 102.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080504 | 0.080504 | 0.080504 | 0.0 | 0.08 Output | 0.00016519 | 0.00016519 | 0.00016519 | 0.0 | 0.00 Modify | 0.39079 | 0.39079 | 0.39079 | 0.0 | 0.38 Other | | 0.0586 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118886 ave 118886 max 118886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118886 Ave neighs/atom = 59.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808271275359, Press = -0.246478870012711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10443.048 -10443.048 -10520.795 -10520.795 300.88796 300.88796 28035.355 28035.355 482.96077 482.96077 144000 -10444.061 -10444.061 -10520.037 -10520.037 294.03332 294.03332 28001.138 28001.138 2390.0449 2390.0449 Loop time of 105.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.211 hours/ns, 9.509 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 | 104.62 | 104.62 | 104.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081464 | 0.081464 | 0.081464 | 0.0 | 0.08 Output | 0.00026795 | 0.00026795 | 0.00026795 | 0.0 | 0.00 Modify | 0.39582 | 0.39582 | 0.39582 | 0.0 | 0.38 Other | | 0.05859 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8124048151, Press = 0.67350428684825 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10444.061 -10444.061 -10520.037 -10520.037 294.03332 294.03332 28001.138 28001.138 2390.0449 2390.0449 145000 -10444.496 -10444.496 -10519.385 -10519.385 289.82596 289.82596 28086.482 28086.482 -2223.733 -2223.733 Loop time of 103.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.772 hours/ns, 9.654 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 | 103.05 | 103.05 | 103.05 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079835 | 0.079835 | 0.079835 | 0.0 | 0.08 Output | 0.00016566 | 0.00016566 | 0.00016566 | 0.0 | 0.00 Modify | 0.38817 | 0.38817 | 0.38817 | 0.0 | 0.37 Other | | 0.0581 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119058 ave 119058 max 119058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119058 Ave neighs/atom = 59.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837527828821, Press = 0.436794306640156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10444.496 -10444.496 -10519.385 -10519.385 289.82596 289.82596 28086.482 28086.482 -2223.733 -2223.733 146000 -10445.691 -10445.691 -10520.243 -10520.243 288.52476 288.52476 28034.204 28034.204 438.84494 438.84494 Loop time of 103.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.794 hours/ns, 9.647 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 | 103.13 | 103.13 | 103.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08027 | 0.08027 | 0.08027 | 0.0 | 0.08 Output | 0.00016814 | 0.00016814 | 0.00016814 | 0.0 | 0.00 Modify | 0.38956 | 0.38956 | 0.38956 | 0.0 | 0.38 Other | | 0.05817 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118900 ave 118900 max 118900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118900 Ave neighs/atom = 59.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837896495438, Press = -0.0480585454129548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10445.691 -10445.691 -10520.243 -10520.243 288.52476 288.52476 28034.204 28034.204 438.84494 438.84494 147000 -10446.193 -10446.193 -10521.681 -10521.681 292.14339 292.14339 28021.822 28021.822 1020.9566 1020.9566 Loop time of 102.988 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.608 hours/ns, 9.710 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 | 102.46 | 102.46 | 102.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080561 | 0.080561 | 0.080561 | 0.0 | 0.08 Output | 0.00016307 | 0.00016307 | 0.00016307 | 0.0 | 0.00 Modify | 0.38669 | 0.38669 | 0.38669 | 0.0 | 0.38 Other | | 0.05847 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118944 ave 118944 max 118944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118944 Ave neighs/atom = 59.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83491552714, Press = 0.490923060370242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10446.193 -10446.193 -10521.681 -10521.681 292.14339 292.14339 28021.822 28021.822 1020.9566 1020.9566 148000 -10446.789 -10446.789 -10520.046 -10520.046 283.5115 283.5115 28072.715 28072.715 -1605.2993 -1605.2993 Loop time of 103.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.672 hours/ns, 9.688 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 | 102.69 | 102.69 | 102.69 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080521 | 0.080521 | 0.080521 | 0.0 | 0.08 Output | 0.00016434 | 0.00016434 | 0.00016434 | 0.0 | 0.00 Modify | 0.38572 | 0.38572 | 0.38572 | 0.0 | 0.37 Other | | 0.05821 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118924 ave 118924 max 118924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118924 Ave neighs/atom = 59.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818792580983, Press = 0.40128729525184 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -10446.789 -10446.789 -10520.046 -10520.046 283.5115 283.5115 28072.715 28072.715 -1605.2993 -1605.2993 149000 -10443.803 -10443.803 -10519.817 -10519.817 294.1851 294.1851 28032.348 28032.348 651.28435 651.28435 Loop time of 103.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.790 hours/ns, 9.648 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 | 103.12 | 103.12 | 103.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079949 | 0.079949 | 0.079949 | 0.0 | 0.08 Output | 0.00016531 | 0.00016531 | 0.00016531 | 0.0 | 0.00 Modify | 0.38853 | 0.38853 | 0.38853 | 0.0 | 0.37 Other | | 0.05848 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118874 ave 118874 max 118874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118874 Ave neighs/atom = 59.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81146719493, Press = -0.216566056462359 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -10443.803 -10443.803 -10519.817 -10519.817 294.1851 294.1851 28032.348 28032.348 651.28435 651.28435 150000 -10450.142 -10450.142 -10523.125 -10523.125 282.45129 282.45129 27988.321 27988.321 2588.1911 2588.1911 Loop time of 103.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.619 hours/ns, 9.706 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 | 102.5 | 102.5 | 102.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080801 | 0.080801 | 0.080801 | 0.0 | 0.08 Output | 0.00016409 | 0.00016409 | 0.00016409 | 0.0 | 0.00 Modify | 0.38509 | 0.38509 | 0.38509 | 0.0 | 0.37 Other | | 0.05865 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118984 ave 118984 max 118984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118984 Ave neighs/atom = 59.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796720571898, Press = 0.728425066850674 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -10450.142 -10450.142 -10523.125 -10523.125 282.45129 282.45129 27988.321 27988.321 2588.1911 2588.1911 151000 -10444.105 -10444.105 -10520.892 -10520.892 297.17117 297.17117 28074.605 28074.605 -1817.8233 -1817.8233 Loop time of 103.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.801 hours/ns, 9.645 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 | 103.16 | 103.16 | 103.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080578 | 0.080578 | 0.080578 | 0.0 | 0.08 Output | 0.0001637 | 0.0001637 | 0.0001637 | 0.0 | 0.00 Modify | 0.38688 | 0.38688 | 0.38688 | 0.0 | 0.37 Other | | 0.05907 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118944 ave 118944 max 118944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118944 Ave neighs/atom = 59.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792429674806, Press = 0.401619997529381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -10444.105 -10444.105 -10520.892 -10520.892 297.17117 297.17117 28074.605 28074.605 -1817.8233 -1817.8233 152000 -10446.29 -10446.29 -10521.884 -10521.884 292.55416 292.55416 28034.904 28034.904 278.56731 278.56731 Loop time of 102.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.561 hours/ns, 9.726 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 | 102.3 | 102.3 | 102.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080046 | 0.080046 | 0.080046 | 0.0 | 0.08 Output | 0.00016406 | 0.00016406 | 0.00016406 | 0.0 | 0.00 Modify | 0.38621 | 0.38621 | 0.38621 | 0.0 | 0.38 Other | | 0.05843 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118830 ave 118830 max 118830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118830 Ave neighs/atom = 59.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782365872731, Press = 0.0935925196740034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -10446.29 -10446.29 -10521.884 -10521.884 292.55416 292.55416 28034.904 28034.904 278.56731 278.56731 153000 -10444.686 -10444.686 -10520.776 -10520.776 294.47769 294.47769 28028.988 28028.988 741.72145 741.72145 Loop time of 103.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.822 hours/ns, 9.638 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 | 103.22 | 103.22 | 103.22 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082 | 0.082 | 0.082 | 0.0 | 0.08 Output | 0.00023078 | 0.00023078 | 0.00023078 | 0.0 | 0.00 Modify | 0.39589 | 0.39589 | 0.39589 | 0.0 | 0.38 Other | | 0.05888 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118958 ave 118958 max 118958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118958 Ave neighs/atom = 59.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77463438983, Press = 0.359277679406501 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -10444.686 -10444.686 -10520.776 -10520.776 294.47769 294.47769 28028.988 28028.988 741.72145 741.72145 154000 -10444.485 -10444.485 -10519.055 -10519.055 288.5945 288.5945 28080.718 28080.718 -2044.323 -2044.323 Loop time of 103.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.726 hours/ns, 9.670 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 | 102.88 | 102.88 | 102.88 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081421 | 0.081421 | 0.081421 | 0.0 | 0.08 Output | 0.00016292 | 0.00016292 | 0.00016292 | 0.0 | 0.00 Modify | 0.39293 | 0.39293 | 0.39293 | 0.0 | 0.38 Other | | 0.05781 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118964 ave 118964 max 118964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118964 Ave neighs/atom = 59.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782611515845, Press = 0.359675591277855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -10444.485 -10444.485 -10519.055 -10519.055 288.5945 288.5945 28080.718 28080.718 -2044.323 -2044.323 155000 -10442.256 -10442.256 -10517.163 -10517.163 289.89734 289.89734 28046.004 28046.004 -19.839536 -19.839536 Loop time of 103.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.773 hours/ns, 9.654 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 | 103.06 | 103.06 | 103.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079841 | 0.079841 | 0.079841 | 0.0 | 0.08 Output | 0.00020312 | 0.00020312 | 0.00020312 | 0.0 | 0.00 Modify | 0.38831 | 0.38831 | 0.38831 | 0.0 | 0.37 Other | | 0.05828 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118826 ave 118826 max 118826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118826 Ave neighs/atom = 59.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78007528001, Press = -0.365015218911091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -10442.256 -10442.256 -10517.163 -10517.163 289.89734 289.89734 28046.004 28046.004 -19.839536 -19.839536 156000 -10444.658 -10444.658 -10520.801 -10520.801 294.6824 294.6824 28001.334 28001.334 2160.9205 2160.9205 Loop time of 103.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.839 hours/ns, 9.632 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 | 103.29 | 103.29 | 103.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081385 | 0.081385 | 0.081385 | 0.0 | 0.08 Output | 0.00016404 | 0.00016404 | 0.00016404 | 0.0 | 0.00 Modify | 0.38885 | 0.38885 | 0.38885 | 0.0 | 0.37 Other | | 0.05866 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118986 ave 118986 max 118986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118986 Ave neighs/atom = 59.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799096835675, Press = 0.530697072040666 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -10444.658 -10444.658 -10520.801 -10520.801 294.6824 294.6824 28001.334 28001.334 2160.9205 2160.9205 157000 -10447.349 -10447.349 -10522.634 -10522.634 291.36178 291.36178 28062.476 28062.476 -1257.4115 -1257.4115 Loop time of 106.074 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.465 hours/ns, 9.427 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 | 105.53 | 105.53 | 105.53 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081982 | 0.081982 | 0.081982 | 0.0 | 0.08 Output | 0.00021835 | 0.00021835 | 0.00021835 | 0.0 | 0.00 Modify | 0.40207 | 0.40207 | 0.40207 | 0.0 | 0.38 Other | | 0.05949 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119076 ave 119076 max 119076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119076 Ave neighs/atom = 59.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.784354488942, Press = 0.449352421023717 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -10447.349 -10447.349 -10522.634 -10522.634 291.36178 291.36178 28062.476 28062.476 -1257.4115 -1257.4115 158000 -10444.567 -10444.567 -10520.126 -10520.126 292.41879 292.41879 28040.39 28040.39 0.89191154 0.89191154 Loop time of 104.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.942 hours/ns, 9.598 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 | 103.66 | 103.66 | 103.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081233 | 0.081233 | 0.081233 | 0.0 | 0.08 Output | 0.00026455 | 0.00026455 | 0.00026455 | 0.0 | 0.00 Modify | 0.39335 | 0.39335 | 0.39335 | 0.0 | 0.38 Other | | 0.05872 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118840 ave 118840 max 118840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118840 Ave neighs/atom = 59.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781864236872, Press = 0.0533354568893442 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -10444.567 -10444.567 -10520.126 -10520.126 292.41879 292.41879 28040.39 28040.39 0.89191154 0.89191154 159000 -10445.128 -10445.128 -10521.237 -10521.237 294.55029 294.55029 28015.361 28015.361 1330.5602 1330.5602 Loop time of 103.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.669 hours/ns, 9.689 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 | 102.69 | 102.69 | 102.69 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080109 | 0.080109 | 0.080109 | 0.0 | 0.08 Output | 0.00016445 | 0.00016445 | 0.00016445 | 0.0 | 0.00 Modify | 0.38675 | 0.38675 | 0.38675 | 0.0 | 0.37 Other | | 0.0581 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118980 ave 118980 max 118980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118980 Ave neighs/atom = 59.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776851935043, Press = 0.427260574971793 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -10445.128 -10445.128 -10521.237 -10521.237 294.55029 294.55029 28015.361 28015.361 1330.5602 1330.5602 160000 -10441.039 -10441.039 -10517.178 -10517.178 294.66729 294.66729 28121.907 28121.907 -4137.8223 -4137.8223 Loop time of 102.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.420 hours/ns, 9.774 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 | 101.79 | 101.79 | 101.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07969 | 0.07969 | 0.07969 | 0.0 | 0.08 Output | 0.00016487 | 0.00016487 | 0.00016487 | 0.0 | 0.00 Modify | 0.384 | 0.384 | 0.384 | 0.0 | 0.38 Other | | 0.05776 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119008 ave 119008 max 119008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119008 Ave neighs/atom = 59.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782418030846, Press = 0.508675418632624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -10441.039 -10441.039 -10517.178 -10517.178 294.66729 294.66729 28121.907 28121.907 -4137.8223 -4137.8223 161000 -10445.631 -10445.631 -10521.352 -10521.352 293.04719 293.04719 28034.476 28034.476 244.13934 244.13934 Loop time of 103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.611 hours/ns, 9.709 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 | 102.47 | 102.47 | 102.47 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081322 | 0.081322 | 0.081322 | 0.0 | 0.08 Output | 0.00016521 | 0.00016521 | 0.00016521 | 0.0 | 0.00 Modify | 0.38601 | 0.38601 | 0.38601 | 0.0 | 0.37 Other | | 0.05834 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118828 ave 118828 max 118828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118828 Ave neighs/atom = 59.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780408567866, Press = -0.1529618858536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -10445.631 -10445.631 -10521.352 -10521.352 293.04719 293.04719 28034.476 28034.476 244.13934 244.13934 162000 -10443.836 -10443.836 -10519.676 -10519.676 293.50856 293.50856 28016.84 28016.84 1478.809 1478.809 Loop time of 103.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.876 hours/ns, 9.620 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 | 103.42 | 103.42 | 103.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081842 | 0.081842 | 0.081842 | 0.0 | 0.08 Output | 0.00020767 | 0.00020767 | 0.00020767 | 0.0 | 0.00 Modify | 0.38982 | 0.38982 | 0.38982 | 0.0 | 0.37 Other | | 0.05888 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3182 ave 3182 max 3182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787366930616, Press = 0.563428646009312 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -10443.836 -10443.836 -10519.676 -10519.676 293.50856 293.50856 28016.84 28016.84 1478.809 1478.809 163000 -10440.944 -10440.944 -10518.199 -10518.199 298.98565 298.98565 28080.503 28080.503 -1960.5842 -1960.5842 Loop time of 103.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.850 hours/ns, 9.628 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 | 103.33 | 103.33 | 103.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080814 | 0.080814 | 0.080814 | 0.0 | 0.08 Output | 0.00021283 | 0.00021283 | 0.00021283 | 0.0 | 0.00 Modify | 0.3883 | 0.3883 | 0.3883 | 0.0 | 0.37 Other | | 0.05842 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118998 ave 118998 max 118998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118998 Ave neighs/atom = 59.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787009298914, Press = 0.360692643657884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -10440.944 -10440.944 -10518.199 -10518.199 298.98565 298.98565 28080.503 28080.503 -1960.5842 -1960.5842 164000 -10445.345 -10445.345 -10519.227 -10519.227 285.92867 285.92867 28022.107 28022.107 1223.6416 1223.6416 Loop time of 104.685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.079 hours/ns, 9.552 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 | 104.16 | 104.16 | 104.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080884 | 0.080884 | 0.080884 | 0.0 | 0.08 Output | 0.00016569 | 0.00016569 | 0.00016569 | 0.0 | 0.00 Modify | 0.38894 | 0.38894 | 0.38894 | 0.0 | 0.37 Other | | 0.05883 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118880 ave 118880 max 118880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118880 Ave neighs/atom = 59.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798527540852, Press = 0.0356883237270172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -10445.345 -10445.345 -10519.227 -10519.227 285.92867 285.92867 28022.107 28022.107 1223.6416 1223.6416 165000 -10441.395 -10441.395 -10518.414 -10518.414 298.07045 298.07045 28027.264 28027.264 1291.1485 1291.1485 Loop time of 102.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.471 hours/ns, 9.757 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 | 101.97 | 101.97 | 101.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079691 | 0.079691 | 0.079691 | 0.0 | 0.08 Output | 0.00016457 | 0.00016457 | 0.00016457 | 0.0 | 0.00 Modify | 0.38308 | 0.38308 | 0.38308 | 0.0 | 0.37 Other | | 0.05814 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118998 ave 118998 max 118998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118998 Ave neighs/atom = 59.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816606341205, Press = 0.575969866886442 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -10441.395 -10441.395 -10518.414 -10518.414 298.07045 298.07045 28027.264 28027.264 1291.1485 1291.1485 166000 -10446.189 -10446.189 -10520.756 -10520.756 288.58216 288.58216 28079.445 28079.445 -2007.2325 -2007.2325 Loop time of 103.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.703 hours/ns, 9.678 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 | 102.8 | 102.8 | 102.8 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080112 | 0.080112 | 0.080112 | 0.0 | 0.08 Output | 0.00045674 | 0.00045674 | 0.00045674 | 0.0 | 0.00 Modify | 0.38744 | 0.38744 | 0.38744 | 0.0 | 0.37 Other | | 0.05869 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118884 ave 118884 max 118884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118884 Ave neighs/atom = 59.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822415015747, Press = 0.31695434138156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -10446.189 -10446.189 -10520.756 -10520.756 288.58216 288.58216 28079.445 28079.445 -2007.2325 -2007.2325 167000 -10444.272 -10444.272 -10518.156 -10518.156 285.93885 285.93885 28021.264 28021.264 1386.4286 1386.4286 Loop time of 105.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.261 hours/ns, 9.493 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 | 104.8 | 104.8 | 104.8 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08238 | 0.08238 | 0.08238 | 0.0 | 0.08 Output | 0.0001673 | 0.0001673 | 0.0001673 | 0.0 | 0.00 Modify | 0.39843 | 0.39843 | 0.39843 | 0.0 | 0.38 Other | | 0.05905 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118810 ave 118810 max 118810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118810 Ave neighs/atom = 59.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837771858538, Press = -0.0923184875029932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -10444.272 -10444.272 -10518.156 -10518.156 285.93885 285.93885 28021.264 28021.264 1386.4286 1386.4286 168000 -10442.786 -10442.786 -10520.741 -10520.741 301.69546 301.69546 28028.241 28028.241 794.68857 794.68857 Loop time of 103.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.687 hours/ns, 9.683 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 | 102.74 | 102.74 | 102.74 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080457 | 0.080457 | 0.080457 | 0.0 | 0.08 Output | 0.00025158 | 0.00025158 | 0.00025158 | 0.0 | 0.00 Modify | 0.38896 | 0.38896 | 0.38896 | 0.0 | 0.38 Other | | 0.05884 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118962 ave 118962 max 118962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118962 Ave neighs/atom = 59.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846190765818, Press = 0.61168942287147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -10442.786 -10442.786 -10520.741 -10520.741 301.69546 301.69546 28028.241 28028.241 794.68857 794.68857 169000 -10447.251 -10447.251 -10520.561 -10520.561 283.71872 283.71872 28057.984 28057.984 -879.95794 -879.95794 Loop time of 103.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.762 hours/ns, 9.658 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 | 103.02 | 103.02 | 103.02 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080854 | 0.080854 | 0.080854 | 0.0 | 0.08 Output | 0.00016457 | 0.00016457 | 0.00016457 | 0.0 | 0.00 Modify | 0.38739 | 0.38739 | 0.38739 | 0.0 | 0.37 Other | | 0.05875 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847838509771, Press = 0.234363419927888 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -10447.251 -10447.251 -10520.561 -10520.561 283.71872 283.71872 28057.984 28057.984 -879.95794 -879.95794 170000 -10444.356 -10444.356 -10519.565 -10519.565 291.066 291.066 28031.031 28031.031 745.7551 745.7551 Loop time of 105.661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.350 hours/ns, 9.464 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 | 105.12 | 105.12 | 105.12 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083017 | 0.083017 | 0.083017 | 0.0 | 0.08 Output | 0.00016558 | 0.00016558 | 0.00016558 | 0.0 | 0.00 Modify | 0.40226 | 0.40226 | 0.40226 | 0.0 | 0.38 Other | | 0.05953 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118788 ave 118788 max 118788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118788 Ave neighs/atom = 59.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845175830268, Press = 0.271975198977752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -10444.356 -10444.356 -10519.565 -10519.565 291.066 291.066 28031.031 28031.031 745.7551 745.7551 171000 -10445.114 -10445.114 -10518.945 -10518.945 285.73555 285.73555 28042.536 28042.536 87.18613 87.18613 Loop time of 104.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.131 hours/ns, 9.536 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 | 104.33 | 104.33 | 104.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081992 | 0.081992 | 0.081992 | 0.0 | 0.08 Output | 0.00022966 | 0.00022966 | 0.00022966 | 0.0 | 0.00 Modify | 0.39568 | 0.39568 | 0.39568 | 0.0 | 0.38 Other | | 0.05914 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118902 ave 118902 max 118902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118902 Ave neighs/atom = 59.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828665499881, Press = 0.39135983209214 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -10445.114 -10445.114 -10518.945 -10518.945 285.73555 285.73555 28042.536 28042.536 87.18613 87.18613 172000 -10446.687 -10446.687 -10523.177 -10523.177 296.02181 296.02181 28055.166 28055.166 -1029.1884 -1029.1884 Loop time of 104.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.999 hours/ns, 9.579 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 | 103.86 | 103.86 | 103.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080949 | 0.080949 | 0.080949 | 0.0 | 0.08 Output | 0.00020439 | 0.00020439 | 0.00020439 | 0.0 | 0.00 Modify | 0.39127 | 0.39127 | 0.39127 | 0.0 | 0.37 Other | | 0.05847 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831408248936, Press = 0.0703983058666463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -10446.687 -10446.687 -10523.177 -10523.177 296.02181 296.02181 28055.166 28055.166 -1029.1884 -1029.1884 173000 -10442.562 -10442.562 -10519.371 -10519.371 297.26044 297.26044 27996.844 27996.844 2524.0199 2524.0199 Loop time of 106.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.464 hours/ns, 9.428 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 | 105.52 | 105.52 | 105.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082448 | 0.082448 | 0.082448 | 0.0 | 0.08 Output | 0.00016455 | 0.00016455 | 0.00016455 | 0.0 | 0.00 Modify | 0.40252 | 0.40252 | 0.40252 | 0.0 | 0.38 Other | | 0.05976 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118866 ave 118866 max 118866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118866 Ave neighs/atom = 59.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84382497657, Press = 0.407613578942955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -10442.562 -10442.562 -10519.371 -10519.371 297.26044 297.26044 27996.844 27996.844 2524.0199 2524.0199 174000 -10446.046 -10446.046 -10520.941 -10520.941 289.84969 289.84969 28075.998 28075.998 -2018.3258 -2018.3258 Loop time of 105.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.244 hours/ns, 9.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.74 | 104.74 | 104.74 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082697 | 0.082697 | 0.082697 | 0.0 | 0.08 Output | 0.00016444 | 0.00016444 | 0.00016444 | 0.0 | 0.00 Modify | 0.39766 | 0.39766 | 0.39766 | 0.0 | 0.38 Other | | 0.05997 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3161 ave 3161 max 3161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119032 ave 119032 max 119032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119032 Ave neighs/atom = 59.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843411904057, Press = 0.533941609725243 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -10446.046 -10446.046 -10520.941 -10520.941 289.84969 289.84969 28075.998 28075.998 -2018.3258 -2018.3258 175000 -10443.221 -10443.221 -10518.866 -10518.866 292.7552 292.7552 28052.803 28052.803 -517.03835 -517.03835 Loop time of 103.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.704 hours/ns, 9.677 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 | 102.81 | 102.81 | 102.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080952 | 0.080952 | 0.080952 | 0.0 | 0.08 Output | 0.0001646 | 0.0001646 | 0.0001646 | 0.0 | 0.00 Modify | 0.38794 | 0.38794 | 0.38794 | 0.0 | 0.38 Other | | 0.05876 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118844 ave 118844 max 118844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118844 Ave neighs/atom = 59.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831697541361, Press = -0.0456626355684714 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -10443.221 -10443.221 -10518.866 -10518.866 292.7552 292.7552 28052.803 28052.803 -517.03835 -517.03835 176000 -10442.751 -10442.751 -10519.085 -10519.085 295.42033 295.42033 28026.379 28026.379 865.76772 865.76772 Loop time of 103.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.843 hours/ns, 9.631 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 | 103.31 | 103.31 | 103.31 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080452 | 0.080452 | 0.080452 | 0.0 | 0.08 Output | 0.00019816 | 0.00019816 | 0.00019816 | 0.0 | 0.00 Modify | 0.38964 | 0.38964 | 0.38964 | 0.0 | 0.38 Other | | 0.05911 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118900 ave 118900 max 118900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118900 Ave neighs/atom = 59.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836851204325, Press = 0.355446222961742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -10442.751 -10442.751 -10519.085 -10519.085 295.42033 295.42033 28026.379 28026.379 865.76772 865.76772 177000 -10446.328 -10446.328 -10521.145 -10521.145 289.54834 289.54834 28047.565 28047.565 -373.75949 -373.75949 Loop time of 105.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.253 hours/ns, 9.496 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 | 104.77 | 104.77 | 104.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081421 | 0.081421 | 0.081421 | 0.0 | 0.08 Output | 0.00016599 | 0.00016599 | 0.00016599 | 0.0 | 0.00 Modify | 0.39684 | 0.39684 | 0.39684 | 0.0 | 0.38 Other | | 0.05921 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119066 ave 119066 max 119066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119066 Ave neighs/atom = 59.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845239828692, Press = 0.29047625479875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -10446.328 -10446.328 -10521.145 -10521.145 289.54834 289.54834 28047.565 28047.565 -373.75949 -373.75949 178000 -10443.317 -10443.317 -10518.485 -10518.485 290.91112 290.91112 28043.401 28043.401 67.060126 67.060126 Loop time of 104.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.061 hours/ns, 9.558 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 | 104.09 | 104.09 | 104.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080614 | 0.080614 | 0.080614 | 0.0 | 0.08 Output | 0.00021082 | 0.00021082 | 0.00021082 | 0.0 | 0.00 Modify | 0.39473 | 0.39473 | 0.39473 | 0.0 | 0.38 Other | | 0.05912 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118842 ave 118842 max 118842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118842 Ave neighs/atom = 59.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853536373876, Press = 0.18924788724237 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -10443.317 -10443.317 -10518.485 -10518.485 290.91112 290.91112 28043.401 28043.401 67.060126 67.060126 179000 -10445.326 -10445.326 -10521.506 -10521.506 294.82418 294.82418 28010.072 28010.072 1537.242 1537.242 Loop time of 103.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.877 hours/ns, 9.619 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 | 103.43 | 103.43 | 103.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080963 | 0.080963 | 0.080963 | 0.0 | 0.08 Output | 0.00016371 | 0.00016371 | 0.00016371 | 0.0 | 0.00 Modify | 0.39098 | 0.39098 | 0.39098 | 0.0 | 0.38 Other | | 0.05856 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853606283023, Press = 0.260661767633739 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -10445.326 -10445.326 -10521.506 -10521.506 294.82418 294.82418 28010.072 28010.072 1537.242 1537.242 180000 -10440.733 -10440.733 -10517.437 -10517.437 296.85478 296.85478 28062.44 28062.44 -870.73416 -870.73416 Loop time of 106.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.473 hours/ns, 9.425 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 | 105.56 | 105.56 | 105.56 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082771 | 0.082771 | 0.082771 | 0.0 | 0.08 Output | 0.00016457 | 0.00016457 | 0.00016457 | 0.0 | 0.00 Modify | 0.40067 | 0.40067 | 0.40067 | 0.0 | 0.38 Other | | 0.05932 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119008 ave 119008 max 119008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119008 Ave neighs/atom = 59.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867230774855, Press = 0.575256103329822 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -10440.733 -10440.733 -10517.437 -10517.437 296.85478 296.85478 28062.44 28062.44 -870.73416 -870.73416 181000 -10443.983 -10443.983 -10518.256 -10518.256 287.44718 287.44718 28078.252 28078.252 -1911.7013 -1911.7013 Loop time of 105.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.354 hours/ns, 9.463 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 | 105.13 | 105.13 | 105.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082093 | 0.082093 | 0.082093 | 0.0 | 0.08 Output | 0.00016392 | 0.00016392 | 0.00016392 | 0.0 | 0.00 Modify | 0.39875 | 0.39875 | 0.39875 | 0.0 | 0.38 Other | | 0.05921 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118942 ave 118942 max 118942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118942 Ave neighs/atom = 59.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866983049244, Press = -0.0892328424369212 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -10443.983 -10443.983 -10518.256 -10518.256 287.44718 287.44718 28078.252 28078.252 -1911.7013 -1911.7013 182000 -10444.265 -10444.265 -10522.01 -10522.01 300.88158 300.88158 28001.279 28001.279 2026.1709 2026.1709 Loop time of 103.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.828 hours/ns, 9.636 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 | 103.25 | 103.25 | 103.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082148 | 0.082148 | 0.082148 | 0.0 | 0.08 Output | 0.00019644 | 0.00019644 | 0.00019644 | 0.0 | 0.00 Modify | 0.3924 | 0.3924 | 0.3924 | 0.0 | 0.38 Other | | 0.0583 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118906 ave 118906 max 118906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118906 Ave neighs/atom = 59.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861677365757, Press = 0.193581235776166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -10444.265 -10444.265 -10522.01 -10522.01 300.88158 300.88158 28001.279 28001.279 2026.1709 2026.1709 183000 -10445.837 -10445.837 -10521.021 -10521.021 290.97124 290.97124 28038.193 28038.193 -55.300461 -55.300461 Loop time of 103.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.802 hours/ns, 9.644 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 | 103.16 | 103.16 | 103.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08124 | 0.08124 | 0.08124 | 0.0 | 0.08 Output | 0.00016395 | 0.00016395 | 0.00016395 | 0.0 | 0.00 Modify | 0.38903 | 0.38903 | 0.38903 | 0.0 | 0.38 Other | | 0.05849 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118978 ave 118978 max 118978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118978 Ave neighs/atom = 59.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848842649914, Press = 0.424043347359415 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -10445.837 -10445.837 -10521.021 -10521.021 290.97124 290.97124 28038.193 28038.193 -55.300461 -55.300461 184000 -10444.193 -10444.193 -10521.339 -10521.339 298.56263 298.56263 28056.942 28056.942 -1018.6456 -1018.6456 Loop time of 106.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.551 hours/ns, 9.400 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 | 105.84 | 105.84 | 105.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082352 | 0.082352 | 0.082352 | 0.0 | 0.08 Output | 0.00020976 | 0.00020976 | 0.00020976 | 0.0 | 0.00 Modify | 0.40546 | 0.40546 | 0.40546 | 0.0 | 0.38 Other | | 0.05926 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119010 ave 119010 max 119010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119010 Ave neighs/atom = 59.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848190846937, Press = 0.220517961705004 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -10444.193 -10444.193 -10521.339 -10521.339 298.56263 298.56263 28056.942 28056.942 -1018.6456 -1018.6456 185000 -10445.428 -10445.428 -10521.028 -10521.028 292.57822 292.57822 28025.077 28025.077 741.30485 741.30485 Loop time of 104.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.166 hours/ns, 9.524 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 | 104.46 | 104.46 | 104.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081551 | 0.081551 | 0.081551 | 0.0 | 0.08 Output | 0.00016226 | 0.00016226 | 0.00016226 | 0.0 | 0.00 Modify | 0.39512 | 0.39512 | 0.39512 | 0.0 | 0.38 Other | | 0.05915 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118896 ave 118896 max 118896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118896 Ave neighs/atom = 59.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837207689862, Press = 0.154912257773381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -10445.428 -10445.428 -10521.028 -10521.028 292.57822 292.57822 28025.077 28025.077 741.30485 741.30485 186000 -10444.976 -10444.976 -10518.659 -10518.659 285.15943 285.15943 28032.883 28032.883 571.80316 571.80316 Loop time of 105.316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.254 hours/ns, 9.495 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 | 104.77 | 104.77 | 104.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081667 | 0.081667 | 0.081667 | 0.0 | 0.08 Output | 0.00019927 | 0.00019927 | 0.00019927 | 0.0 | 0.00 Modify | 0.39975 | 0.39975 | 0.39975 | 0.0 | 0.38 Other | | 0.05911 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118948 ave 118948 max 118948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118948 Ave neighs/atom = 59.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829820793788, Press = 0.808646960783562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -10444.976 -10444.976 -10518.659 -10518.659 285.15943 285.15943 28032.883 28032.883 571.80316 571.80316 187000 -10443.891 -10443.891 -10518.393 -10518.393 288.33327 288.33327 28094.617 28094.617 -2733.2379 -2733.2379 Loop time of 102.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.486 hours/ns, 9.751 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 | 102.03 | 102.03 | 102.03 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080416 | 0.080416 | 0.080416 | 0.0 | 0.08 Output | 0.00020955 | 0.00020955 | 0.00020955 | 0.0 | 0.00 Modify | 0.38396 | 0.38396 | 0.38396 | 0.0 | 0.37 Other | | 0.0578 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119016 ave 119016 max 119016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119016 Ave neighs/atom = 59.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828232813898, Press = 0.0507923364362221 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -10443.891 -10443.891 -10518.393 -10518.393 288.33327 288.33327 28094.617 28094.617 -2733.2379 -2733.2379 188000 -10449.534 -10449.534 -10522.329 -10522.329 281.72618 281.72618 28004.903 28004.903 1767.841 1767.841 Loop time of 105.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.430 hours/ns, 9.439 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 | 105.41 | 105.41 | 105.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081784 | 0.081784 | 0.081784 | 0.0 | 0.08 Output | 0.00016971 | 0.00016971 | 0.00016971 | 0.0 | 0.00 Modify | 0.40155 | 0.40155 | 0.40155 | 0.0 | 0.38 Other | | 0.0594 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118778 ave 118778 max 118778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118778 Ave neighs/atom = 59.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822809932738, Press = 0.197816183982338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -10449.534 -10449.534 -10522.329 -10522.329 281.72618 281.72618 28004.903 28004.903 1767.841 1767.841 189000 -10443.176 -10443.176 -10519.987 -10519.987 297.26625 297.26625 28051.072 28051.072 -437.04814 -437.04814 Loop time of 105.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.261 hours/ns, 9.493 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 | 104.8 | 104.8 | 104.8 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081149 | 0.081149 | 0.081149 | 0.0 | 0.08 Output | 0.00020461 | 0.00020461 | 0.00020461 | 0.0 | 0.00 Modify | 0.39708 | 0.39708 | 0.39708 | 0.0 | 0.38 Other | | 0.05889 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118992 ave 118992 max 118992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118992 Ave neighs/atom = 59.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816015578343, Press = 0.397365273456052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -10443.176 -10443.176 -10519.987 -10519.987 297.26625 297.26625 28051.072 28051.072 -437.04814 -437.04814 190000 -10446.432 -10446.432 -10520.482 -10520.482 286.58075 286.58075 28047.392 28047.392 -441.06937 -441.06937 Loop time of 108.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.096 hours/ns, 9.230 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 | 107.79 | 107.79 | 107.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083126 | 0.083126 | 0.083126 | 0.0 | 0.08 Output | 0.00016342 | 0.00016342 | 0.00016342 | 0.0 | 0.00 Modify | 0.41023 | 0.41023 | 0.41023 | 0.0 | 0.38 Other | | 0.06052 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119016 ave 119016 max 119016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119016 Ave neighs/atom = 59.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807184336348, Press = 0.0567579477752463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -10446.432 -10446.432 -10520.482 -10520.482 286.58075 286.58075 28047.392 28047.392 -441.06937 -441.06937 191000 -10442.883 -10442.883 -10519.768 -10519.768 297.55247 297.55247 27987.014 27987.014 3006.9716 3006.9716 Loop time of 107.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.758 hours/ns, 9.335 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 | 106.58 | 106.58 | 106.58 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083349 | 0.083349 | 0.083349 | 0.0 | 0.08 Output | 0.00023015 | 0.00023015 | 0.00023015 | 0.0 | 0.00 Modify | 0.4088 | 0.4088 | 0.4088 | 0.0 | 0.38 Other | | 0.05962 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796664749877, Press = 0.407224040915332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -10442.883 -10442.883 -10519.768 -10519.768 297.55247 297.55247 27987.014 27987.014 3006.9716 3006.9716 192000 -10446.271 -10446.271 -10521.481 -10521.481 291.06884 291.06884 28094.118 28094.118 -2957.2269 -2957.2269 Loop time of 104.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.098 hours/ns, 9.546 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 | 104.22 | 104.22 | 104.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08135 | 0.08135 | 0.08135 | 0.0 | 0.08 Output | 0.0001648 | 0.0001648 | 0.0001648 | 0.0 | 0.00 Modify | 0.39254 | 0.39254 | 0.39254 | 0.0 | 0.37 Other | | 0.05885 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119146 ave 119146 max 119146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119146 Ave neighs/atom = 59.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796526774906, Press = 0.602497254842377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -10446.271 -10446.271 -10521.481 -10521.481 291.06884 291.06884 28094.118 28094.118 -2957.2269 -2957.2269 193000 -10443.586 -10443.586 -10521.187 -10521.187 300.32298 300.32298 28054.698 28054.698 -704.64753 -704.64753 Loop time of 105.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.240 hours/ns, 9.500 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 | 104.72 | 104.72 | 104.72 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081777 | 0.081777 | 0.081777 | 0.0 | 0.08 Output | 0.00020632 | 0.00020632 | 0.00020632 | 0.0 | 0.00 Modify | 0.39993 | 0.39993 | 0.39993 | 0.0 | 0.38 Other | | 0.05894 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118730 ave 118730 max 118730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118730 Ave neighs/atom = 59.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80912754665, Press = 0.00153368893917567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -10443.586 -10443.586 -10521.187 -10521.187 300.32298 300.32298 28054.698 28054.698 -704.64753 -704.64753 194000 -10444.421 -10444.421 -10520.419 -10520.419 294.12006 294.12006 28008.963 28008.963 1769.2219 1769.2219 Loop time of 104.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.926 hours/ns, 9.603 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 | 103.61 | 103.61 | 103.61 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081302 | 0.081302 | 0.081302 | 0.0 | 0.08 Output | 0.0001647 | 0.0001647 | 0.0001647 | 0.0 | 0.00 Modify | 0.38932 | 0.38932 | 0.38932 | 0.0 | 0.37 Other | | 0.05819 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118926 ave 118926 max 118926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118926 Ave neighs/atom = 59.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819482193326, Press = 0.316196575235529 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -10444.421 -10444.421 -10520.419 -10520.419 294.12006 294.12006 28008.963 28008.963 1769.2219 1769.2219 195000 -10445.501 -10445.501 -10522.75 -10522.75 298.96272 298.96272 28062.149 28062.149 -1355.0236 -1355.0236 Loop time of 106.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.494 hours/ns, 9.418 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 | 105.63 | 105.63 | 105.63 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083331 | 0.083331 | 0.083331 | 0.0 | 0.08 Output | 0.00016429 | 0.00016429 | 0.00016429 | 0.0 | 0.00 Modify | 0.40412 | 0.40412 | 0.40412 | 0.0 | 0.38 Other | | 0.05982 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822487139244, Press = 0.429632459431205 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -10445.501 -10445.501 -10522.75 -10522.75 298.96272 298.96272 28062.149 28062.149 -1355.0236 -1355.0236 196000 -10445.685 -10445.685 -10522.466 -10522.466 297.15134 297.15134 28055.448 28055.448 -922.13086 -922.13086 Loop time of 105.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.431 hours/ns, 9.438 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 | 105.41 | 105.41 | 105.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082267 | 0.082267 | 0.082267 | 0.0 | 0.08 Output | 0.00016462 | 0.00016462 | 0.00016462 | 0.0 | 0.00 Modify | 0.40256 | 0.40256 | 0.40256 | 0.0 | 0.38 Other | | 0.0595 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118826 ave 118826 max 118826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118826 Ave neighs/atom = 59.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812549704325, Press = 0.0477502688118013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -10445.685 -10445.685 -10522.466 -10522.466 297.15134 297.15134 28055.448 28055.448 -922.13086 -922.13086 197000 -10443.31 -10443.31 -10518.813 -10518.813 292.20595 292.20595 27967.696 27967.696 4292.6119 4292.6119 Loop time of 106.391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.553 hours/ns, 9.399 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 | 105.84 | 105.84 | 105.84 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082657 | 0.082657 | 0.082657 | 0.0 | 0.08 Output | 0.00016422 | 0.00016422 | 0.00016422 | 0.0 | 0.00 Modify | 0.40593 | 0.40593 | 0.40593 | 0.0 | 0.38 Other | | 0.05945 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118906 ave 118906 max 118906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118906 Ave neighs/atom = 59.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814690808146, Press = 0.368105115236391 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -10443.31 -10443.31 -10518.813 -10518.813 292.20595 292.20595 27967.696 27967.696 4292.6119 4292.6119 198000 -10446.11 -10446.11 -10521.829 -10521.829 293.03806 293.03806 28069.615 28069.615 -1664.626 -1664.626 Loop time of 106.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.483 hours/ns, 9.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.6 | 105.6 | 105.6 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081965 | 0.081965 | 0.081965 | 0.0 | 0.08 Output | 0.00026524 | 0.00026524 | 0.00026524 | 0.0 | 0.00 Modify | 0.40062 | 0.40062 | 0.40062 | 0.0 | 0.38 Other | | 0.05917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119200 ave 119200 max 119200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119200 Ave neighs/atom = 59.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81985738056, Press = 0.597617471643205 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -10446.11 -10446.11 -10521.829 -10521.829 293.03806 293.03806 28069.615 28069.615 -1664.626 -1664.626 199000 -10442.465 -10442.465 -10519.502 -10519.502 298.14074 298.14074 28061.794 28061.794 -929.66611 -929.66611 Loop time of 105.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.254 hours/ns, 9.495 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 | 104.78 | 104.78 | 104.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081556 | 0.081556 | 0.081556 | 0.0 | 0.08 Output | 0.00019715 | 0.00019715 | 0.00019715 | 0.0 | 0.00 Modify | 0.39541 | 0.39541 | 0.39541 | 0.0 | 0.38 Other | | 0.0592 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118808 ave 118808 max 118808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118808 Ave neighs/atom = 59.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819647004668, Press = 0.0509219850703425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -10442.465 -10442.465 -10519.502 -10519.502 298.14074 298.14074 28061.794 28061.794 -929.66611 -929.66611 200000 -10447.333 -10447.333 -10522.825 -10522.825 292.16387 292.16387 28011.791 28011.791 1470.3641 1470.3641 Loop time of 106.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.702 hours/ns, 9.352 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 | 106.38 | 106.38 | 106.38 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082382 | 0.082382 | 0.082382 | 0.0 | 0.08 Output | 0.00016518 | 0.00016518 | 0.00016518 | 0.0 | 0.00 Modify | 0.40373 | 0.40373 | 0.40373 | 0.0 | 0.38 Other | | 0.06002 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118850 ave 118850 max 118850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118850 Ave neighs/atom = 59.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81175274132, Press = 0.309602790577181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -10447.333 -10447.333 -10522.825 -10522.825 292.16387 292.16387 28011.791 28011.791 1470.3641 1470.3641 201000 -10444.082 -10444.082 -10519.818 -10519.818 293.1094 293.1094 28056.01 28056.01 -648.10115 -648.10115 Loop time of 105.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.305 hours/ns, 9.479 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 | 104.96 | 104.96 | 104.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081418 | 0.081418 | 0.081418 | 0.0 | 0.08 Output | 0.00020769 | 0.00020769 | 0.00020769 | 0.0 | 0.00 Modify | 0.39778 | 0.39778 | 0.39778 | 0.0 | 0.38 Other | | 0.05983 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118850 ave 118850 max 118850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118850 Ave neighs/atom = 59.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804509257941, Press = 0.422972842339551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -10444.082 -10444.082 -10519.818 -10519.818 293.1094 293.1094 28056.01 28056.01 -648.10115 -648.10115 202000 -10446.953 -10446.953 -10522.61 -10522.61 292.80167 292.80167 28063.375 28063.375 -1281.8137 -1281.8137 Loop time of 103.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.712 hours/ns, 9.675 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 | 102.83 | 102.83 | 102.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081642 | 0.081642 | 0.081642 | 0.0 | 0.08 Output | 0.00016412 | 0.00016412 | 0.00016412 | 0.0 | 0.00 Modify | 0.38908 | 0.38908 | 0.38908 | 0.0 | 0.38 Other | | 0.05858 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118926 ave 118926 max 118926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118926 Ave neighs/atom = 59.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801779236123, Press = -0.100420669251067 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -10446.953 -10446.953 -10522.61 -10522.61 292.80167 292.80167 28063.375 28063.375 -1281.8137 -1281.8137 203000 -10443.863 -10443.863 -10521.586 -10521.586 300.79601 300.79601 27976.556 27976.556 3490.9655 3490.9655 Loop time of 105.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.215 hours/ns, 9.508 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 | 104.64 | 104.64 | 104.64 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082276 | 0.082276 | 0.082276 | 0.0 | 0.08 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.39592 | 0.39592 | 0.39592 | 0.0 | 0.38 Other | | 0.05927 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118804 ave 118804 max 118804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118804 Ave neighs/atom = 59.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803901495551, Press = 0.350943894065938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -10443.863 -10443.863 -10521.586 -10521.586 300.79601 300.79601 27976.556 27976.556 3490.9655 3490.9655 204000 -10448.293 -10448.293 -10521.918 -10521.918 284.93381 284.93381 28063.732 28063.732 -1474.7612 -1474.7612 Loop time of 104.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.155 hours/ns, 9.528 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 | 104.42 | 104.42 | 104.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081841 | 0.081841 | 0.081841 | 0.0 | 0.08 Output | 0.00047453 | 0.00047453 | 0.00047453 | 0.0 | 0.00 Modify | 0.39561 | 0.39561 | 0.39561 | 0.0 | 0.38 Other | | 0.05908 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119064 ave 119064 max 119064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119064 Ave neighs/atom = 59.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800141829132, Press = 0.51098327039732 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -10448.293 -10448.293 -10521.918 -10521.918 284.93381 284.93381 28063.732 28063.732 -1474.7612 -1474.7612 205000 -10443.611 -10443.611 -10519.074 -10519.074 292.05112 292.05112 28050.151 28050.151 -360.91433 -360.91433 Loop time of 106.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.470 hours/ns, 9.426 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 | 105.54 | 105.54 | 105.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083161 | 0.083161 | 0.083161 | 0.0 | 0.08 Output | 0.00016399 | 0.00016399 | 0.00016399 | 0.0 | 0.00 Modify | 0.40227 | 0.40227 | 0.40227 | 0.0 | 0.38 Other | | 0.06011 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118948 ave 118948 max 118948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118948 Ave neighs/atom = 59.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785206862899, Press = 0.0807903419050824 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -10443.611 -10443.611 -10519.074 -10519.074 292.05112 292.05112 28050.151 28050.151 -360.91433 -360.91433 206000 -10445.542 -10445.542 -10521.68 -10521.68 294.66545 294.66545 28008.413 28008.413 1550.8646 1550.8646 Loop time of 104.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.899 hours/ns, 9.612 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 | 103.5 | 103.5 | 103.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081335 | 0.081335 | 0.081335 | 0.0 | 0.08 Output | 0.00016544 | 0.00016544 | 0.00016544 | 0.0 | 0.00 Modify | 0.39187 | 0.39187 | 0.39187 | 0.0 | 0.38 Other | | 0.05859 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118908 ave 118908 max 118908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118908 Ave neighs/atom = 59.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792611429198, Press = 0.364507084522253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -10445.542 -10445.542 -10521.68 -10521.68 294.66545 294.66545 28008.413 28008.413 1550.8646 1550.8646 207000 -10444.548 -10444.548 -10521.01 -10521.01 295.91846 295.91846 28067.953 28067.953 -1475.678 -1475.678 Loop time of 103.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.734 hours/ns, 9.667 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 | 102.91 | 102.91 | 102.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081825 | 0.081825 | 0.081825 | 0.0 | 0.08 Output | 0.00016476 | 0.00016476 | 0.00016476 | 0.0 | 0.00 Modify | 0.38642 | 0.38642 | 0.38642 | 0.0 | 0.37 Other | | 0.05865 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119038 ave 119038 max 119038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119038 Ave neighs/atom = 59.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801050665135, Press = 0.471039829706571 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -10444.548 -10444.548 -10521.01 -10521.01 295.91846 295.91846 28067.953 28067.953 -1475.678 -1475.678 208000 -10445.617 -10445.617 -10519.475 -10519.475 285.83866 285.83866 28052.437 28052.437 -638.24752 -638.24752 Loop time of 104.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.126 hours/ns, 9.537 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 | 104.31 | 104.31 | 104.31 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081702 | 0.081702 | 0.081702 | 0.0 | 0.08 Output | 0.00016361 | 0.00016361 | 0.00016361 | 0.0 | 0.00 Modify | 0.39897 | 0.39897 | 0.39897 | 0.0 | 0.38 Other | | 0.05977 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118850 ave 118850 max 118850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118850 Ave neighs/atom = 59.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804054329901, Press = -0.215403559652395 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -10445.617 -10445.617 -10519.475 -10519.475 285.83866 285.83866 28052.437 28052.437 -638.24752 -638.24752 209000 -10443.735 -10443.735 -10521.66 -10521.66 301.57857 301.57857 28002.691 28002.691 1900.2171 1900.2171 Loop time of 104.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.964 hours/ns, 9.590 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 | 103.74 | 103.74 | 103.74 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080918 | 0.080918 | 0.080918 | 0.0 | 0.08 Output | 0.0001667 | 0.0001667 | 0.0001667 | 0.0 | 0.00 Modify | 0.39201 | 0.39201 | 0.39201 | 0.0 | 0.38 Other | | 0.0583 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118942 ave 118942 max 118942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118942 Ave neighs/atom = 59.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800774055982, Press = 0.449573862925393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -10443.735 -10443.735 -10521.66 -10521.66 301.57857 301.57857 28002.691 28002.691 1900.2171 1900.2171 210000 -10444.037 -10444.037 -10518.197 -10518.197 287.00941 287.00941 28057.71 28057.71 -635.97951 -635.97951 Loop time of 104.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.036 hours/ns, 9.567 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 | 104 | 104 | 104 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081749 | 0.081749 | 0.081749 | 0.0 | 0.08 Output | 0.00020843 | 0.00020843 | 0.00020843 | 0.0 | 0.00 Modify | 0.39478 | 0.39478 | 0.39478 | 0.0 | 0.38 Other | | 0.05865 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119058 ave 119058 max 119058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119058 Ave neighs/atom = 59.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80197687325, Press = 0.388000692605941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -10444.037 -10444.037 -10518.197 -10518.197 287.00941 287.00941 28057.71 28057.71 -635.97951 -635.97951 211000 -10441.595 -10441.595 -10517.399 -10517.399 293.3684 293.3684 28054.708 28054.708 -526.62971 -526.62971 Loop time of 102.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.565 hours/ns, 9.724 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 | 102.31 | 102.31 | 102.31 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079882 | 0.079882 | 0.079882 | 0.0 | 0.08 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.38364 | 0.38364 | 0.38364 | 0.0 | 0.37 Other | | 0.0582 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118974 ave 118974 max 118974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118974 Ave neighs/atom = 59.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797751118007, Press = 0.195058305170199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -10441.595 -10441.595 -10517.399 -10517.399 293.3684 293.3684 28054.708 28054.708 -526.62971 -526.62971 212000 -10445.598 -10445.598 -10519.291 -10519.291 285.1975 285.1975 28017.185 28017.185 1291.1893 1291.1893 Loop time of 103.827 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.841 hours/ns, 9.631 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 | 103.3 | 103.3 | 103.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080954 | 0.080954 | 0.080954 | 0.0 | 0.08 Output | 0.00020603 | 0.00020603 | 0.00020603 | 0.0 | 0.00 Modify | 0.39154 | 0.39154 | 0.39154 | 0.0 | 0.38 Other | | 0.0589 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118912 ave 118912 max 118912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118912 Ave neighs/atom = 59.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807022116845, Press = 0.387070065421966 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -10445.598 -10445.598 -10519.291 -10519.291 285.1975 285.1975 28017.185 28017.185 1291.1893 1291.1893 213000 -10444.493 -10444.493 -10521.467 -10521.467 297.89728 297.89728 28078.143 28078.143 -2070.3855 -2070.3855 Loop time of 105.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.372 hours/ns, 9.457 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 | 105.2 | 105.2 | 105.2 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083314 | 0.083314 | 0.083314 | 0.0 | 0.08 Output | 0.00016375 | 0.00016375 | 0.00016375 | 0.0 | 0.00 Modify | 0.40062 | 0.40062 | 0.40062 | 0.0 | 0.38 Other | | 0.0595 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3203 ave 3203 max 3203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118962 ave 118962 max 118962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118962 Ave neighs/atom = 59.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812875432041, Press = 0.429072536433127 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -10444.493 -10444.493 -10521.467 -10521.467 297.89728 297.89728 28078.143 28078.143 -2070.3855 -2070.3855 214000 -10443.235 -10443.235 -10519.83 -10519.83 296.43071 296.43071 28048.627 28048.627 -441.38408 -441.38408 Loop time of 105.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.433 hours/ns, 9.438 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 | 105.42 | 105.42 | 105.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082583 | 0.082583 | 0.082583 | 0.0 | 0.08 Output | 0.00016384 | 0.00016384 | 0.00016384 | 0.0 | 0.00 Modify | 0.39635 | 0.39635 | 0.39635 | 0.0 | 0.37 Other | | 0.05941 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118782 ave 118782 max 118782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118782 Ave neighs/atom = 59.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803275577836, Press = -0.020697210598798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -10443.235 -10443.235 -10519.83 -10519.83 296.43071 296.43071 28048.627 28048.627 -441.38408 -441.38408 215000 -10447.407 -10447.407 -10523.833 -10523.833 295.77917 295.77917 27999.855 27999.855 1857.8899 1857.8899 Loop time of 103.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.717 hours/ns, 9.673 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 | 102.85 | 102.85 | 102.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080369 | 0.080369 | 0.080369 | 0.0 | 0.08 Output | 0.00016411 | 0.00016411 | 0.00016411 | 0.0 | 0.00 Modify | 0.38829 | 0.38829 | 0.38829 | 0.0 | 0.38 Other | | 0.05838 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118870 ave 118870 max 118870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118870 Ave neighs/atom = 59.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800441205635, Press = 0.438323478652978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -10447.407 -10447.407 -10523.833 -10523.833 295.77917 295.77917 27999.855 27999.855 1857.8899 1857.8899 216000 -10444.295 -10444.295 -10517.911 -10517.911 284.89902 284.89902 28071.529 28071.529 -1489.2691 -1489.2691 Loop time of 103.557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.766 hours/ns, 9.657 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 | 103.03 | 103.03 | 103.03 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079942 | 0.079942 | 0.079942 | 0.0 | 0.08 Output | 0.00016155 | 0.00016155 | 0.00016155 | 0.0 | 0.00 Modify | 0.38771 | 0.38771 | 0.38771 | 0.0 | 0.37 Other | | 0.05808 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118988 ave 118988 max 118988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118988 Ave neighs/atom = 59.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801239577343, Press = 0.38711087346572 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -10444.295 -10444.295 -10517.911 -10517.911 284.89902 284.89902 28071.529 28071.529 -1489.2691 -1489.2691 217000 -10446.548 -10446.548 -10520.682 -10520.682 286.90655 286.90655 28037.969 28037.969 86.746032 86.746032 Loop time of 106.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.476 hours/ns, 9.424 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 | 105.57 | 105.57 | 105.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082052 | 0.082052 | 0.082052 | 0.0 | 0.08 Output | 0.0001976 | 0.0001976 | 0.0001976 | 0.0 | 0.00 Modify | 0.40092 | 0.40092 | 0.40092 | 0.0 | 0.38 Other | | 0.05999 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118886 ave 118886 max 118886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118886 Ave neighs/atom = 59.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802736407675, Press = 0.13898536605041 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -10446.548 -10446.548 -10520.682 -10520.682 286.90655 286.90655 28037.969 28037.969 86.746032 86.746032 218000 -10443.898 -10443.898 -10519.621 -10519.621 293.05803 293.05803 28031.945 28031.945 609.22473 609.22473 Loop time of 104.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.080 hours/ns, 9.552 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 | 104.16 | 104.16 | 104.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079607 | 0.079607 | 0.079607 | 0.0 | 0.08 Output | 0.00016261 | 0.00016261 | 0.00016261 | 0.0 | 0.00 Modify | 0.39447 | 0.39447 | 0.39447 | 0.0 | 0.38 Other | | 0.05866 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118946 ave 118946 max 118946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118946 Ave neighs/atom = 59.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798835666603, Press = 0.333232587913161 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -10443.898 -10443.898 -10519.621 -10519.621 293.05803 293.05803 28031.945 28031.945 609.22473 609.22473 219000 -10449.28 -10449.28 -10521.946 -10521.946 281.22554 281.22554 28040.675 28040.675 -331.12452 -331.12452 Loop time of 104.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.894 hours/ns, 9.614 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 | 103.49 | 103.49 | 103.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080717 | 0.080717 | 0.080717 | 0.0 | 0.08 Output | 0.00016392 | 0.00016392 | 0.00016392 | 0.0 | 0.00 Modify | 0.3914 | 0.3914 | 0.3914 | 0.0 | 0.38 Other | | 0.05847 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789002920684, Press = 0.272296696963624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -10449.28 -10449.28 -10521.946 -10521.946 281.22554 281.22554 28040.675 28040.675 -331.12452 -331.12452 220000 -10444.386 -10444.386 -10520.372 -10520.372 294.07371 294.07371 28032.024 28032.024 455.18296 455.18296 Loop time of 104.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.087 hours/ns, 9.550 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 | 104.18 | 104.18 | 104.18 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08074 | 0.08074 | 0.08074 | 0.0 | 0.08 Output | 0.00016293 | 0.00016293 | 0.00016293 | 0.0 | 0.00 Modify | 0.39646 | 0.39646 | 0.39646 | 0.0 | 0.38 Other | | 0.05946 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118888 ave 118888 max 118888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118888 Ave neighs/atom = 59.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.784587737584, Press = 0.248443311985018 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -10444.386 -10444.386 -10520.372 -10520.372 294.07371 294.07371 28032.024 28032.024 455.18296 455.18296 221000 -10445.08 -10445.08 -10519.724 -10519.724 288.87695 288.87695 28032.472 28032.472 512.5351 512.5351 Loop time of 105.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.193 hours/ns, 9.515 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 | 104.56 | 104.56 | 104.56 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08134 | 0.08134 | 0.08134 | 0.0 | 0.08 Output | 0.00016448 | 0.00016448 | 0.00016448 | 0.0 | 0.00 Modify | 0.39316 | 0.39316 | 0.39316 | 0.0 | 0.37 Other | | 0.05887 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118954 ave 118954 max 118954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118954 Ave neighs/atom = 59.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787730217231, Press = 0.403460240414254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -10445.08 -10445.08 -10519.724 -10519.724 288.87695 288.87695 28032.472 28032.472 512.5351 512.5351 222000 -10443.836 -10443.836 -10520.988 -10520.988 298.5859 298.5859 28091.751 28091.751 -2763.03 -2763.03 Loop time of 105.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.253 hours/ns, 9.496 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 | 104.77 | 104.77 | 104.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081304 | 0.081304 | 0.081304 | 0.0 | 0.08 Output | 0.00016738 | 0.00016738 | 0.00016738 | 0.0 | 0.00 Modify | 0.39715 | 0.39715 | 0.39715 | 0.0 | 0.38 Other | | 0.05949 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788113397483, Press = 0.173830954392755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -10443.836 -10443.836 -10520.988 -10520.988 298.5859 298.5859 28091.751 28091.751 -2763.03 -2763.03 223000 -10446.557 -10446.557 -10521.768 -10521.768 291.07382 291.07382 28009.99 28009.99 1512.6986 1512.6986 Loop time of 104.432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.009 hours/ns, 9.576 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 | 103.9 | 103.9 | 103.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081335 | 0.081335 | 0.081335 | 0.0 | 0.08 Output | 0.00026232 | 0.00026232 | 0.00026232 | 0.0 | 0.00 Modify | 0.39613 | 0.39613 | 0.39613 | 0.0 | 0.38 Other | | 0.05915 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118716 ave 118716 max 118716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118716 Ave neighs/atom = 59.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782314583321, Press = -0.0477088469315137 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -10446.557 -10446.557 -10521.768 -10521.768 291.07382 291.07382 28009.99 28009.99 1512.6986 1512.6986 224000 -10442.391 -10442.391 -10517.789 -10517.789 291.80105 291.80105 28021.543 28021.543 1366.6542 1366.6542 Loop time of 105.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.352 hours/ns, 9.464 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 | 105.13 | 105.13 | 105.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081667 | 0.081667 | 0.081667 | 0.0 | 0.08 Output | 0.00016481 | 0.00016481 | 0.00016481 | 0.0 | 0.00 Modify | 0.39708 | 0.39708 | 0.39708 | 0.0 | 0.38 Other | | 0.05878 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774859783546, Press = 0.466314032666484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -10442.391 -10442.391 -10517.789 -10517.789 291.80105 291.80105 28021.543 28021.543 1366.6542 1366.6542 225000 -10443.678 -10443.678 -10520.975 -10520.975 299.14673 299.14673 28068 28068 -1466.1989 -1466.1989 Loop time of 104.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.131 hours/ns, 9.535 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 | 104.34 | 104.34 | 104.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082483 | 0.082483 | 0.082483 | 0.0 | 0.08 Output | 0.00016515 | 0.00016515 | 0.00016515 | 0.0 | 0.00 Modify | 0.39446 | 0.39446 | 0.39446 | 0.0 | 0.38 Other | | 0.05919 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3170 ave 3170 max 3170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776054338214, Press = 0.285947241636109 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -10443.678 -10443.678 -10520.975 -10520.975 299.14673 299.14673 28068 28068 -1466.1989 -1466.1989 226000 -10444.572 -10444.572 -10520.451 -10520.451 293.65819 293.65819 28031.27 28031.27 537.68793 537.68793 Loop time of 105.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.337 hours/ns, 9.469 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 | 105.07 | 105.07 | 105.07 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082046 | 0.082046 | 0.082046 | 0.0 | 0.08 Output | 0.00020884 | 0.00020884 | 0.00020884 | 0.0 | 0.00 Modify | 0.39743 | 0.39743 | 0.39743 | 0.0 | 0.38 Other | | 0.05959 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118922 ave 118922 max 118922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118922 Ave neighs/atom = 59.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787737809533, Press = 0.163683417511858 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -10444.572 -10444.572 -10520.451 -10520.451 293.65819 293.65819 28031.27 28031.27 537.68793 537.68793 227000 -10443.19 -10443.19 -10520.316 -10520.316 298.48825 298.48825 28024.756 28024.756 971.2198 971.2198 Loop time of 104.996 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.166 hours/ns, 9.524 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 | 104.46 | 104.46 | 104.46 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081484 | 0.081484 | 0.081484 | 0.0 | 0.08 Output | 0.00016263 | 0.00016263 | 0.00016263 | 0.0 | 0.00 Modify | 0.39542 | 0.39542 | 0.39542 | 0.0 | 0.38 Other | | 0.05887 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119090 ave 119090 max 119090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119090 Ave neighs/atom = 59.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789970074101, Press = 0.410754575787083 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -10443.19 -10443.19 -10520.316 -10520.316 298.48825 298.48825 28024.756 28024.756 971.2198 971.2198 228000 -10449.542 -10449.542 -10521.919 -10521.919 280.10639 280.10639 28113.346 28113.346 -4311.2649 -4311.2649 Loop time of 104.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.009 hours/ns, 9.575 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 | 103.9 | 103.9 | 103.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081568 | 0.081568 | 0.081568 | 0.0 | 0.08 Output | 0.00016629 | 0.00016629 | 0.00016629 | 0.0 | 0.00 Modify | 0.39239 | 0.39239 | 0.39239 | 0.0 | 0.38 Other | | 0.05874 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119046 ave 119046 max 119046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119046 Ave neighs/atom = 59.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786077541138, Press = 0.320887025324436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -10449.542 -10449.542 -10521.919 -10521.919 280.10639 280.10639 28113.346 28113.346 -4311.2649 -4311.2649 229000 -10442.068 -10442.068 -10517.463 -10517.463 291.78727 291.78727 28033.876 28033.876 729.7768 729.7768 Loop time of 103.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.641 hours/ns, 9.699 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 | 102.58 | 102.58 | 102.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078738 | 0.078738 | 0.078738 | 0.0 | 0.08 Output | 0.00020866 | 0.00020866 | 0.00020866 | 0.0 | 0.00 Modify | 0.38582 | 0.38582 | 0.38582 | 0.0 | 0.37 Other | | 0.05869 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780315531583, Press = 0.00866435628624916 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -10442.068 -10442.068 -10517.463 -10517.463 291.78727 291.78727 28033.876 28033.876 729.7768 729.7768 230000 -10444.84 -10444.84 -10520.771 -10520.771 293.86046 293.86046 28019.734 28019.734 1206.4232 1206.4232 Loop time of 103.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.854 hours/ns, 9.627 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 | 103.35 | 103.35 | 103.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080534 | 0.080534 | 0.080534 | 0.0 | 0.08 Output | 0.00022539 | 0.00022539 | 0.00022539 | 0.0 | 0.00 Modify | 0.38865 | 0.38865 | 0.38865 | 0.0 | 0.37 Other | | 0.05836 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119060 ave 119060 max 119060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119060 Ave neighs/atom = 59.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790885374192, Press = 0.374971227179433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -10444.84 -10444.84 -10520.771 -10520.771 293.86046 293.86046 28019.734 28019.734 1206.4232 1206.4232 231000 -10444.727 -10444.727 -10521.441 -10521.441 296.89019 296.89019 28062.088 28062.088 -1257.6647 -1257.6647 Loop time of 104.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.986 hours/ns, 9.583 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 | 103.82 | 103.82 | 103.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080367 | 0.080367 | 0.080367 | 0.0 | 0.08 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.39077 | 0.39077 | 0.39077 | 0.0 | 0.37 Other | | 0.05846 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118964 ave 118964 max 118964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118964 Ave neighs/atom = 59.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795650015076, Press = 0.297386945947585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -10444.727 -10444.727 -10521.441 -10521.441 296.89019 296.89019 28062.088 28062.088 -1257.6647 -1257.6647 232000 -10440.183 -10440.183 -10516.844 -10516.844 296.68554 296.68554 28035.284 28035.284 667.20407 667.20407 Loop time of 105.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.309 hours/ns, 9.477 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 | 104.98 | 104.98 | 104.98 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080971 | 0.080971 | 0.080971 | 0.0 | 0.08 Output | 0.00016153 | 0.00016153 | 0.00016153 | 0.0 | 0.00 Modify | 0.39713 | 0.39713 | 0.39713 | 0.0 | 0.38 Other | | 0.05956 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118918 ave 118918 max 118918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118918 Ave neighs/atom = 59.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808992389804, Press = 0.0949491093461694 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -10440.183 -10440.183 -10516.844 -10516.844 296.68554 296.68554 28035.284 28035.284 667.20407 667.20407 233000 -10445.568 -10445.568 -10520.086 -10520.086 288.39063 288.39063 28002.123 28002.123 2216.5187 2216.5187 Loop time of 105.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.178 hours/ns, 9.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.5 | 104.5 | 104.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081175 | 0.081175 | 0.081175 | 0.0 | 0.08 Output | 0.00020839 | 0.00020839 | 0.00020839 | 0.0 | 0.00 Modify | 0.39604 | 0.39604 | 0.39604 | 0.0 | 0.38 Other | | 0.05947 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118900 ave 118900 max 118900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118900 Ave neighs/atom = 59.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813550191604, Press = 0.581426585855582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -10445.568 -10445.568 -10520.086 -10520.086 288.39063 288.39063 28002.123 28002.123 2216.5187 2216.5187 234000 -10442.969 -10442.969 -10518.608 -10518.608 292.73013 292.73013 28104.76 28104.76 -3330.2773 -3330.2773 Loop time of 103.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.836 hours/ns, 9.633 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 | 103.28 | 103.28 | 103.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08111 | 0.08111 | 0.08111 | 0.0 | 0.08 Output | 0.00025562 | 0.00025562 | 0.00025562 | 0.0 | 0.00 Modify | 0.38951 | 0.38951 | 0.38951 | 0.0 | 0.38 Other | | 0.05857 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119040 ave 119040 max 119040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119040 Ave neighs/atom = 59.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819186920983, Press = 0.352161968746664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -10442.969 -10442.969 -10518.608 -10518.608 292.73013 292.73013 28104.76 28104.76 -3330.2773 -3330.2773 235000 -10443.221 -10443.221 -10519.311 -10519.311 294.479 294.479 28035.427 28035.427 498.16985 498.16985 Loop time of 106.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.568 hours/ns, 9.395 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 | 105.9 | 105.9 | 105.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083211 | 0.083211 | 0.083211 | 0.0 | 0.08 Output | 0.00016608 | 0.00016608 | 0.00016608 | 0.0 | 0.00 Modify | 0.40464 | 0.40464 | 0.40464 | 0.0 | 0.38 Other | | 0.05976 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118876 ave 118876 max 118876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118876 Ave neighs/atom = 59.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823202181538, Press = 0.100476136567128 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -10443.221 -10443.221 -10519.311 -10519.311 294.479 294.479 28035.427 28035.427 498.16985 498.16985 236000 -10443.65 -10443.65 -10518.699 -10518.699 290.44596 290.44596 28017.872 28017.872 1395.8572 1395.8572 Loop time of 104.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.095 hours/ns, 9.547 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 | 104.21 | 104.21 | 104.21 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082041 | 0.082041 | 0.082041 | 0.0 | 0.08 Output | 0.00016473 | 0.00016473 | 0.00016473 | 0.0 | 0.00 Modify | 0.394 | 0.394 | 0.394 | 0.0 | 0.38 Other | | 0.05918 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3167 ave 3167 max 3167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119006 ave 119006 max 119006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119006 Ave neighs/atom = 59.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833311295171, Press = 0.460172677644227 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -10443.65 -10443.65 -10518.699 -10518.699 290.44596 290.44596 28017.872 28017.872 1395.8572 1395.8572 237000 -10445.249 -10445.249 -10519.638 -10519.638 287.894 287.894 28073.28 28073.28 -1740.1345 -1740.1345 Loop time of 105.982 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.439 hours/ns, 9.436 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 | 105.44 | 105.44 | 105.44 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081956 | 0.081956 | 0.081956 | 0.0 | 0.08 Output | 0.00016844 | 0.00016844 | 0.00016844 | 0.0 | 0.00 Modify | 0.39942 | 0.39942 | 0.39942 | 0.0 | 0.38 Other | | 0.05888 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119070 ave 119070 max 119070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119070 Ave neighs/atom = 59.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825573787343, Press = 0.336539089089344 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -10445.249 -10445.249 -10519.638 -10519.638 287.894 287.894 28073.28 28073.28 -1740.1345 -1740.1345 238000 -10444.133 -10444.133 -10520.676 -10520.676 296.22996 296.22996 28035.106 28035.106 346.46812 346.46812 Loop time of 107.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.802 hours/ns, 9.321 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 | 106.73 | 106.73 | 106.73 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083851 | 0.083851 | 0.083851 | 0.0 | 0.08 Output | 0.00021246 | 0.00021246 | 0.00021246 | 0.0 | 0.00 Modify | 0.41037 | 0.41037 | 0.41037 | 0.0 | 0.38 Other | | 0.05984 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118970 ave 118970 max 118970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118970 Ave neighs/atom = 59.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82209832832, Press = 0.0669297067381022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -10444.133 -10444.133 -10520.676 -10520.676 296.22996 296.22996 28035.106 28035.106 346.46812 346.46812 239000 -10447.319 -10447.319 -10523.419 -10523.419 294.51338 294.51338 27982.015 27982.015 2999.8935 2999.8935 Loop time of 106.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.553 hours/ns, 9.399 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 | 105.85 | 105.85 | 105.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082108 | 0.082108 | 0.082108 | 0.0 | 0.08 Output | 0.00019578 | 0.00019578 | 0.00019578 | 0.0 | 0.00 Modify | 0.40255 | 0.40255 | 0.40255 | 0.0 | 0.38 Other | | 0.05958 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118974 ave 118974 max 118974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118974 Ave neighs/atom = 59.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81516285019, Press = 0.56688849346681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -10447.319 -10447.319 -10523.419 -10523.419 294.51338 294.51338 27982.015 27982.015 2999.8935 2999.8935 240000 -10444.253 -10444.253 -10518.897 -10518.897 288.87808 288.87808 28105.363 28105.363 -3371.6663 -3371.6663 Loop time of 105.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.278 hours/ns, 9.488 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 | 104.86 | 104.86 | 104.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081205 | 0.081205 | 0.081205 | 0.0 | 0.08 Output | 0.0001644 | 0.0001644 | 0.0001644 | 0.0 | 0.00 Modify | 0.39693 | 0.39693 | 0.39693 | 0.0 | 0.38 Other | | 0.05949 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119058 ave 119058 max 119058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119058 Ave neighs/atom = 59.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810027277739, Press = 0.458623809167403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -10444.253 -10444.253 -10518.897 -10518.897 288.87808 288.87808 28105.363 28105.363 -3371.6663 -3371.6663 241000 -10446.375 -10446.375 -10520.204 -10520.204 285.72696 285.72696 28036.246 28036.246 85.215902 85.215902 Loop time of 103.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.854 hours/ns, 9.627 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 | 103.34 | 103.34 | 103.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079693 | 0.079693 | 0.079693 | 0.0 | 0.08 Output | 0.00016458 | 0.00016458 | 0.00016458 | 0.0 | 0.00 Modify | 0.39216 | 0.39216 | 0.39216 | 0.0 | 0.38 Other | | 0.05879 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118788 ave 118788 max 118788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118788 Ave neighs/atom = 59.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810135428309, Press = 0.109786650004584 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -10446.375 -10446.375 -10520.204 -10520.204 285.72696 285.72696 28036.246 28036.246 85.215902 85.215902 242000 -10443.996 -10443.996 -10518.882 -10518.882 289.81442 289.81442 28017.336 28017.336 1334.1723 1334.1723 Loop time of 105.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.198 hours/ns, 9.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.58 | 104.58 | 104.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081113 | 0.081113 | 0.081113 | 0.0 | 0.08 Output | 0.0004883 | 0.0004883 | 0.0004883 | 0.0 | 0.00 Modify | 0.39493 | 0.39493 | 0.39493 | 0.0 | 0.38 Other | | 0.0589 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118928 ave 118928 max 118928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118928 Ave neighs/atom = 59.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811935720584, Press = 0.410324451174722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -10443.996 -10443.996 -10518.882 -10518.882 289.81442 289.81442 28017.336 28017.336 1334.1723 1334.1723 243000 -10447.505 -10447.505 -10521.291 -10521.291 285.56041 285.56041 28066.698 28066.698 -1533.9027 -1533.9027 Loop time of 106.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.580 hours/ns, 9.391 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 | 105.94 | 105.94 | 105.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081808 | 0.081808 | 0.081808 | 0.0 | 0.08 Output | 0.00016388 | 0.00016388 | 0.00016388 | 0.0 | 0.00 Modify | 0.40191 | 0.40191 | 0.40191 | 0.0 | 0.38 Other | | 0.05991 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803741152075, Press = 0.357809178895941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -10447.505 -10447.505 -10521.291 -10521.291 285.56041 285.56041 28066.698 28066.698 -1533.9027 -1533.9027 244000 -10443.946 -10443.946 -10521.229 -10521.229 299.09485 299.09485 28035.001 28035.001 302.66808 302.66808 Loop time of 106.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.532 hours/ns, 9.406 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 | 105.77 | 105.77 | 105.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082665 | 0.082665 | 0.082665 | 0.0 | 0.08 Output | 0.00016485 | 0.00016485 | 0.00016485 | 0.0 | 0.00 Modify | 0.40245 | 0.40245 | 0.40245 | 0.0 | 0.38 Other | | 0.05977 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118892 ave 118892 max 118892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118892 Ave neighs/atom = 59.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.806529174401, Press = 0.0186236645290654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -10443.946 -10443.946 -10521.229 -10521.229 299.09485 299.09485 28035.001 28035.001 302.66808 302.66808 245000 -10444.122 -10444.122 -10518.679 -10518.679 288.54388 288.54388 27976.26 27976.26 3650.4542 3650.4542 Loop time of 105.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.276 hours/ns, 9.488 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 | 104.86 | 104.86 | 104.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081924 | 0.081924 | 0.081924 | 0.0 | 0.08 Output | 0.00019923 | 0.00019923 | 0.00019923 | 0.0 | 0.00 Modify | 0.39843 | 0.39843 | 0.39843 | 0.0 | 0.38 Other | | 0.05878 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118984 ave 118984 max 118984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118984 Ave neighs/atom = 59.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812287496134, Press = 0.613558792709767 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -10444.122 -10444.122 -10518.679 -10518.679 288.54388 288.54388 27976.26 27976.26 3650.4542 3650.4542 246000 -10443.498 -10443.498 -10520.559 -10520.559 298.23303 298.23303 28070.984 28070.984 -1662.9296 -1662.9296 Loop time of 104.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.160 hours/ns, 9.526 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 | 104.44 | 104.44 | 104.44 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081616 | 0.081616 | 0.081616 | 0.0 | 0.08 Output | 0.00016388 | 0.00016388 | 0.00016388 | 0.0 | 0.00 Modify | 0.39186 | 0.39186 | 0.39186 | 0.0 | 0.37 Other | | 0.05897 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119132 ave 119132 max 119132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119132 Ave neighs/atom = 59.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827423239666, Press = 0.384853699732864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -10443.498 -10443.498 -10520.559 -10520.559 298.23303 298.23303 28070.984 28070.984 -1662.9296 -1662.9296 247000 -10442.812 -10442.812 -10520.116 -10520.116 299.17337 299.17337 28045.965 28045.965 -176.41871 -176.41871 Loop time of 104.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.067 hours/ns, 9.557 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 | 104.11 | 104.11 | 104.11 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081433 | 0.081433 | 0.081433 | 0.0 | 0.08 Output | 0.00016322 | 0.00016322 | 0.00016322 | 0.0 | 0.00 Modify | 0.39283 | 0.39283 | 0.39283 | 0.0 | 0.38 Other | | 0.05912 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118916 ave 118916 max 118916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118916 Ave neighs/atom = 59.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82784898121, Press = 0.196544246700491 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -10442.812 -10442.812 -10520.116 -10520.116 299.17337 299.17337 28045.965 28045.965 -176.41871 -176.41871 248000 -10445.324 -10445.324 -10519.84 -10519.84 288.38324 288.38324 28017.993 28017.993 1170.1893 1170.1893 Loop time of 104.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.101 hours/ns, 9.545 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 | 104.23 | 104.23 | 104.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081512 | 0.081512 | 0.081512 | 0.0 | 0.08 Output | 0.00024514 | 0.00024514 | 0.00024514 | 0.0 | 0.00 Modify | 0.39604 | 0.39604 | 0.39604 | 0.0 | 0.38 Other | | 0.05903 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118842 ave 118842 max 118842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118842 Ave neighs/atom = 59.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83682952414, Press = 0.372041533926162 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -10445.324 -10445.324 -10519.84 -10519.84 288.38324 288.38324 28017.993 28017.993 1170.1893 1170.1893 249000 -10440.785 -10440.785 -10517.425 -10517.425 296.6045 296.6045 28074.751 28074.751 -1529.5628 -1529.5628 Loop time of 106.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.483 hours/ns, 9.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.59 | 105.59 | 105.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083042 | 0.083042 | 0.083042 | 0.0 | 0.08 Output | 0.00019539 | 0.00019539 | 0.00019539 | 0.0 | 0.00 Modify | 0.40199 | 0.40199 | 0.40199 | 0.0 | 0.38 Other | | 0.05973 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119010 ave 119010 max 119010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119010 Ave neighs/atom = 59.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847056862494, Press = 0.428608241051855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -10440.785 -10440.785 -10517.425 -10517.425 296.6045 296.6045 28074.751 28074.751 -1529.5628 -1529.5628 250000 -10445.257 -10445.257 -10520.716 -10520.716 292.03471 292.03471 28046.637 28046.637 -434.4192 -434.4192 Loop time of 104.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.993 hours/ns, 9.581 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 | 103.84 | 103.84 | 103.84 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080598 | 0.080598 | 0.080598 | 0.0 | 0.08 Output | 0.00022816 | 0.00022816 | 0.00022816 | 0.0 | 0.00 Modify | 0.39358 | 0.39358 | 0.39358 | 0.0 | 0.38 Other | | 0.05893 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118954 ave 118954 max 118954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118954 Ave neighs/atom = 59.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85507042011, Press = -0.078819044401571 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -10445.257 -10445.257 -10520.716 -10520.716 292.03471 292.03471 28046.637 28046.637 -434.4192 -434.4192 251000 -10444.604 -10444.604 -10519.101 -10519.101 288.31116 288.31116 27998.338 27998.338 2453.0361 2453.0361 Loop time of 102.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.488 hours/ns, 9.751 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 | 102.03 | 102.03 | 102.03 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079657 | 0.079657 | 0.079657 | 0.0 | 0.08 Output | 0.00016617 | 0.00016617 | 0.00016617 | 0.0 | 0.00 Modify | 0.38252 | 0.38252 | 0.38252 | 0.0 | 0.37 Other | | 0.05779 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118980 ave 118980 max 118980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118980 Ave neighs/atom = 59.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855793904804, Press = 0.451167575597302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -10444.604 -10444.604 -10519.101 -10519.101 288.31116 288.31116 27998.338 27998.338 2453.0361 2453.0361 252000 -10446.135 -10446.135 -10522.658 -10522.658 296.15575 296.15575 28054.344 28054.344 -929.67009 -929.67009 Loop time of 101.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.266 hours/ns, 9.827 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 | 101.24 | 101.24 | 101.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07933 | 0.07933 | 0.07933 | 0.0 | 0.08 Output | 0.00020636 | 0.00020636 | 0.00020636 | 0.0 | 0.00 Modify | 0.38003 | 0.38003 | 0.38003 | 0.0 | 0.37 Other | | 0.05795 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119082 ave 119082 max 119082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119082 Ave neighs/atom = 59.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858727307521, Press = 0.331238802726618 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -10446.135 -10446.135 -10522.658 -10522.658 296.15575 296.15575 28054.344 28054.344 -929.67009 -929.67009 253000 -10443.132 -10443.132 -10519.991 -10519.991 297.45202 297.45202 28041.717 28041.717 91.206942 91.206942 Loop time of 102.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.368 hours/ns, 9.792 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 | 101.6 | 101.6 | 101.6 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079669 | 0.079669 | 0.079669 | 0.0 | 0.08 Output | 0.00016407 | 0.00016407 | 0.00016407 | 0.0 | 0.00 Modify | 0.38432 | 0.38432 | 0.38432 | 0.0 | 0.38 Other | | 0.058 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118942 ave 118942 max 118942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118942 Ave neighs/atom = 59.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858270800693, Press = 0.238663802925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -10443.132 -10443.132 -10519.991 -10519.991 297.45202 297.45202 28041.717 28041.717 91.206942 91.206942 254000 -10447.016 -10447.016 -10521.967 -10521.967 290.07026 290.07026 28019.15 28019.15 987.08612 987.08612 Loop time of 106.039 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.455 hours/ns, 9.431 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 | 105.49 | 105.49 | 105.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081755 | 0.081755 | 0.081755 | 0.0 | 0.08 Output | 0.00016524 | 0.00016524 | 0.00016524 | 0.0 | 0.00 Modify | 0.40427 | 0.40427 | 0.40427 | 0.0 | 0.38 Other | | 0.05942 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119006 ave 119006 max 119006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119006 Ave neighs/atom = 59.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850339258007, Press = 0.39447537046095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -10447.016 -10447.016 -10521.967 -10521.967 290.07026 290.07026 28019.15 28019.15 987.08612 987.08612 255000 -10443.249 -10443.249 -10519.283 -10519.283 294.26006 294.26006 28087.201 28087.201 -2319.7934 -2319.7934 Loop time of 104.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.082 hours/ns, 9.552 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 | 104.16 | 104.16 | 104.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08079 | 0.08079 | 0.08079 | 0.0 | 0.08 Output | 0.00017042 | 0.00017042 | 0.00017042 | 0.0 | 0.00 Modify | 0.39231 | 0.39231 | 0.39231 | 0.0 | 0.37 Other | | 0.05884 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118988 ave 118988 max 118988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118988 Ave neighs/atom = 59.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84423217513, Press = 0.341014841529605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -10443.249 -10443.249 -10519.283 -10519.283 294.26006 294.26006 28087.201 28087.201 -2319.7934 -2319.7934 256000 -10444.11 -10444.11 -10521.459 -10521.459 299.3464 299.3464 28038.987 28038.987 154.70803 154.70803 Loop time of 106.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.523 hours/ns, 9.409 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 | 105.74 | 105.74 | 105.74 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081235 | 0.081235 | 0.081235 | 0.0 | 0.08 Output | 0.0001664 | 0.0001664 | 0.0001664 | 0.0 | 0.00 Modify | 0.39952 | 0.39952 | 0.39952 | 0.0 | 0.38 Other | | 0.05925 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118940 ave 118940 max 118940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118940 Ave neighs/atom = 59.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838345953797, Press = 0.0052916704636594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -10444.11 -10444.11 -10521.459 -10521.459 299.3464 299.3464 28038.987 28038.987 154.70803 154.70803 257000 -10441.714 -10441.714 -10520.585 -10520.585 305.24183 305.24183 28020.756 28020.756 1340.3478 1340.3478 Loop time of 104.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.072 hours/ns, 9.555 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.13 | 104.13 | 104.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081657 | 0.081657 | 0.081657 | 0.0 | 0.08 Output | 0.00023664 | 0.00023664 | 0.00023664 | 0.0 | 0.00 Modify | 0.39244 | 0.39244 | 0.39244 | 0.0 | 0.37 Other | | 0.05944 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119002 ave 119002 max 119002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119002 Ave neighs/atom = 59.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834329085566, Press = 0.442203014522842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -10441.714 -10441.714 -10520.585 -10520.585 305.24183 305.24183 28020.756 28020.756 1340.3478 1340.3478 258000 -10446.733 -10446.733 -10522.804 -10522.804 294.40019 294.40019 28054.504 28054.504 -824.25039 -824.25039 Loop time of 103.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.888 hours/ns, 9.616 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 | 103.47 | 103.47 | 103.47 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081103 | 0.081103 | 0.081103 | 0.0 | 0.08 Output | 0.00016343 | 0.00016343 | 0.00016343 | 0.0 | 0.00 Modify | 0.3915 | 0.3915 | 0.3915 | 0.0 | 0.38 Other | | 0.05872 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119028 ave 119028 max 119028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119028 Ave neighs/atom = 59.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835529284247, Press = 0.305860080607573 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -10446.733 -10446.733 -10522.804 -10522.804 294.40019 294.40019 28054.504 28054.504 -824.25039 -824.25039 259000 -10444.035 -10444.035 -10518.695 -10518.695 288.94396 288.94396 28038.56 28038.56 427.64793 427.64793 Loop time of 105.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.212 hours/ns, 9.509 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 | 104.63 | 104.63 | 104.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082071 | 0.082071 | 0.082071 | 0.0 | 0.08 Output | 0.00016564 | 0.00016564 | 0.00016564 | 0.0 | 0.00 Modify | 0.39508 | 0.39508 | 0.39508 | 0.0 | 0.38 Other | | 0.05893 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118898 ave 118898 max 118898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118898 Ave neighs/atom = 59.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827933795276, Press = 0.263708312126329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -10444.035 -10444.035 -10518.695 -10518.695 288.94396 288.94396 28038.56 28038.56 427.64793 427.64793 260000 -10445.766 -10445.766 -10522.258 -10522.258 296.03324 296.03324 28037.33 28037.33 45.121682 45.121682 Loop time of 105.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.205 hours/ns, 9.511 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 | 104.6 | 104.6 | 104.6 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082407 | 0.082407 | 0.082407 | 0.0 | 0.08 Output | 0.00016397 | 0.00016397 | 0.00016397 | 0.0 | 0.00 Modify | 0.39412 | 0.39412 | 0.39412 | 0.0 | 0.37 Other | | 0.05961 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119000 ave 119000 max 119000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119000 Ave neighs/atom = 59.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831188136572, Press = 0.309756316325268 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -10445.766 -10445.766 -10522.258 -10522.258 296.03324 296.03324 28037.33 28037.33 45.121682 45.121682 261000 -10440.804 -10440.804 -10516.727 -10516.727 293.82878 293.82878 28064.256 28064.256 -879.34555 -879.34555 Loop time of 105.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.295 hours/ns, 9.482 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 | 104.92 | 104.92 | 104.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080945 | 0.080945 | 0.080945 | 0.0 | 0.08 Output | 0.00016775 | 0.00016775 | 0.00016775 | 0.0 | 0.00 Modify | 0.39641 | 0.39641 | 0.39641 | 0.0 | 0.38 Other | | 0.0589 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839011195177, Press = 0.301394491709285 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -10440.804 -10440.804 -10516.727 -10516.727 293.82878 293.82878 28064.256 28064.256 -879.34555 -879.34555 262000 -10445.249 -10445.249 -10521.985 -10521.985 296.97626 296.97626 28043.761 28043.761 -227.64038 -227.64038 Loop time of 102.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.605 hours/ns, 9.711 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 | 102.45 | 102.45 | 102.45 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080553 | 0.080553 | 0.080553 | 0.0 | 0.08 Output | 0.00024855 | 0.00024855 | 0.00024855 | 0.0 | 0.00 Modify | 0.38646 | 0.38646 | 0.38646 | 0.0 | 0.38 Other | | 0.05781 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118966 ave 118966 max 118966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118966 Ave neighs/atom = 59.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845753401102, Press = 0.133698894459008 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -10445.249 -10445.249 -10521.985 -10521.985 296.97626 296.97626 28043.761 28043.761 -227.64038 -227.64038 263000 -10444.4 -10444.4 -10521.288 -10521.288 297.56437 297.56437 28016.988 28016.988 1447.8256 1447.8256 Loop time of 106.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.494 hours/ns, 9.418 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 | 105.63 | 105.63 | 105.63 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082182 | 0.082182 | 0.082182 | 0.0 | 0.08 Output | 0.0001634 | 0.0001634 | 0.0001634 | 0.0 | 0.00 Modify | 0.40563 | 0.40563 | 0.40563 | 0.0 | 0.38 Other | | 0.05999 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118866 ave 118866 max 118866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118866 Ave neighs/atom = 59.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854562538658, Press = 0.336300749757065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -10444.4 -10444.4 -10521.288 -10521.288 297.56437 297.56437 28016.988 28016.988 1447.8256 1447.8256 264000 -10446.602 -10446.602 -10520.61 -10520.61 286.4153 286.4153 28068.894 28068.894 -1457.5374 -1457.5374 Loop time of 105.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.199 hours/ns, 9.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.58 | 104.58 | 104.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080725 | 0.080725 | 0.080725 | 0.0 | 0.08 Output | 0.00016465 | 0.00016465 | 0.00016465 | 0.0 | 0.00 Modify | 0.39355 | 0.39355 | 0.39355 | 0.0 | 0.37 Other | | 0.05906 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119042 ave 119042 max 119042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119042 Ave neighs/atom = 59.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853897697707, Press = 0.374865553873458 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -10446.602 -10446.602 -10520.61 -10520.61 286.4153 286.4153 28068.894 28068.894 -1457.5374 -1457.5374 265000 -10445.72 -10445.72 -10520.736 -10520.736 290.32013 290.32013 28048.03 28048.03 -426.68266 -426.68266 Loop time of 104.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.985 hours/ns, 9.584 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 | 103.81 | 103.81 | 103.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080906 | 0.080906 | 0.080906 | 0.0 | 0.08 Output | 0.00016572 | 0.00016572 | 0.00016572 | 0.0 | 0.00 Modify | 0.39317 | 0.39317 | 0.39317 | 0.0 | 0.38 Other | | 0.05872 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118840 ave 118840 max 118840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118840 Ave neighs/atom = 59.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854736166346, Press = 0.00530975355779248 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -10445.72 -10445.72 -10520.736 -10520.736 290.32013 290.32013 28048.03 28048.03 -426.68266 -426.68266 266000 -10443.252 -10443.252 -10518.518 -10518.518 291.28656 291.28656 27979.623 27979.623 3526.1875 3526.1875 Loop time of 104.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.114 hours/ns, 9.541 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 | 104.27 | 104.27 | 104.27 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080814 | 0.080814 | 0.080814 | 0.0 | 0.08 Output | 0.00020513 | 0.00020513 | 0.00020513 | 0.0 | 0.00 Modify | 0.39721 | 0.39721 | 0.39721 | 0.0 | 0.38 Other | | 0.05852 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118980 ave 118980 max 118980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118980 Ave neighs/atom = 59.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847821109893, Press = 0.406870355435247 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -10443.252 -10443.252 -10518.518 -10518.518 291.28656 291.28656 27979.623 27979.623 3526.1875 3526.1875 267000 -10447.534 -10447.534 -10521.136 -10521.136 284.84678 284.84678 28061.76 28061.76 -1266.946 -1266.946 Loop time of 105.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.174 hours/ns, 9.521 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 | 104.49 | 104.49 | 104.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081912 | 0.081912 | 0.081912 | 0.0 | 0.08 Output | 0.00016289 | 0.00016289 | 0.00016289 | 0.0 | 0.00 Modify | 0.397 | 0.397 | 0.397 | 0.0 | 0.38 Other | | 0.05949 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119146 ave 119146 max 119146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119146 Ave neighs/atom = 59.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844801334678, Press = 0.405079426802747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -10447.534 -10447.534 -10521.136 -10521.136 284.84678 284.84678 28061.76 28061.76 -1266.946 -1266.946 268000 -10445.389 -10445.389 -10519.414 -10519.414 286.48492 286.48492 28044.805 28044.805 -145.88331 -145.88331 Loop time of 105.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.194 hours/ns, 9.515 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 | 104.56 | 104.56 | 104.56 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082417 | 0.082417 | 0.082417 | 0.0 | 0.08 Output | 0.00016446 | 0.00016446 | 0.00016446 | 0.0 | 0.00 Modify | 0.39722 | 0.39722 | 0.39722 | 0.0 | 0.38 Other | | 0.05908 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118890 ave 118890 max 118890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118890 Ave neighs/atom = 59.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84956094729, Press = 0.145029281021884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -10445.389 -10445.389 -10519.414 -10519.414 286.48492 286.48492 28044.805 28044.805 -145.88331 -145.88331 269000 -10444.507 -10444.507 -10520.723 -10520.723 294.9668 294.9668 28027.433 28027.433 769.13003 769.13003 Loop time of 104.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.987 hours/ns, 9.583 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 | 103.82 | 103.82 | 103.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081324 | 0.081324 | 0.081324 | 0.0 | 0.08 Output | 0.00016485 | 0.00016485 | 0.00016485 | 0.0 | 0.00 Modify | 0.39283 | 0.39283 | 0.39283 | 0.0 | 0.38 Other | | 0.05864 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856601993181, Press = 0.304759130456901 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -10444.507 -10444.507 -10520.723 -10520.723 294.9668 294.9668 28027.433 28027.433 769.13003 769.13003 270000 -10446.116 -10446.116 -10521.025 -10521.025 289.90536 289.90536 28062.236 28062.236 -1220.1995 -1220.1995 Loop time of 105.158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.211 hours/ns, 9.510 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 | 104.62 | 104.62 | 104.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081076 | 0.081076 | 0.081076 | 0.0 | 0.08 Output | 0.00016278 | 0.00016278 | 0.00016278 | 0.0 | 0.00 Modify | 0.39604 | 0.39604 | 0.39604 | 0.0 | 0.38 Other | | 0.05955 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119016 ave 119016 max 119016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119016 Ave neighs/atom = 59.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864727795542, Press = 0.325124521329812 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -10446.116 -10446.116 -10521.025 -10521.025 289.90536 289.90536 28062.236 28062.236 -1220.1995 -1220.1995 271000 -10443.179 -10443.179 -10519.196 -10519.196 294.19243 294.19243 28047.407 28047.407 -195.8995 -195.8995 Loop time of 103.503 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.751 hours/ns, 9.662 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 | 102.98 | 102.98 | 102.98 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081281 | 0.081281 | 0.081281 | 0.0 | 0.08 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.38719 | 0.38719 | 0.38719 | 0.0 | 0.37 Other | | 0.05931 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118912 ave 118912 max 118912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118912 Ave neighs/atom = 59.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863882306082, Press = -0.043916316630994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -10443.179 -10443.179 -10519.196 -10519.196 294.19243 294.19243 28047.407 28047.407 -195.8995 -195.8995 272000 -10443.579 -10443.579 -10517.438 -10517.438 285.84086 285.84086 27996.523 27996.523 2679.2023 2679.2023 Loop time of 103.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.741 hours/ns, 9.665 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 | 102.94 | 102.94 | 102.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080918 | 0.080918 | 0.080918 | 0.0 | 0.08 Output | 0.00016299 | 0.00016299 | 0.00016299 | 0.0 | 0.00 Modify | 0.38847 | 0.38847 | 0.38847 | 0.0 | 0.38 Other | | 0.05885 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86632975029, Press = 0.43320244116575 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -10443.579 -10443.579 -10517.438 -10517.438 285.84086 285.84086 27996.523 27996.523 2679.2023 2679.2023 273000 -10445.15 -10445.15 -10520.13 -10520.13 290.18108 290.18108 28066.205 28066.205 -1446.5027 -1446.5027 Loop time of 105.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.355 hours/ns, 9.463 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 | 105.14 | 105.14 | 105.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082319 | 0.082319 | 0.082319 | 0.0 | 0.08 Output | 0.00020611 | 0.00020611 | 0.00020611 | 0.0 | 0.00 Modify | 0.40071 | 0.40071 | 0.40071 | 0.0 | 0.38 Other | | 0.05949 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119078 ave 119078 max 119078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119078 Ave neighs/atom = 59.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875749645263, Press = 0.331706480385185 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -10445.15 -10445.15 -10520.13 -10520.13 290.18108 290.18108 28066.205 28066.205 -1446.5027 -1446.5027 274000 -10439.874 -10439.874 -10516.787 -10516.787 297.66094 297.66094 28045.014 28045.014 200.10639 200.10639 Loop time of 106.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.470 hours/ns, 9.426 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 | 105.55 | 105.55 | 105.55 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082171 | 0.082171 | 0.082171 | 0.0 | 0.08 Output | 0.00027718 | 0.00027718 | 0.00027718 | 0.0 | 0.00 Modify | 0.39994 | 0.39994 | 0.39994 | 0.0 | 0.38 Other | | 0.05904 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118864 ave 118864 max 118864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118864 Ave neighs/atom = 59.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88406373837, Press = 0.138847767828051 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -10439.874 -10439.874 -10516.787 -10516.787 297.66094 297.66094 28045.014 28045.014 200.10639 200.10639 275000 -10444.89 -10444.89 -10522.163 -10522.163 299.05335 299.05335 28028.966 28028.966 556.54035 556.54035 Loop time of 105.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.299 hours/ns, 9.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.93 | 104.93 | 104.93 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082237 | 0.082237 | 0.082237 | 0.0 | 0.08 Output | 0.0001652 | 0.0001652 | 0.0001652 | 0.0 | 0.00 Modify | 0.39942 | 0.39942 | 0.39942 | 0.0 | 0.38 Other | | 0.06034 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889832958271, Press = 0.330066149861301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -10444.89 -10444.89 -10522.163 -10522.163 299.05335 299.05335 28028.966 28028.966 556.54035 556.54035 276000 -10445.431 -10445.431 -10519.912 -10519.912 288.24856 288.24856 28047.047 28047.047 -339.41668 -339.41668 Loop time of 105.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.244 hours/ns, 9.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.74 | 104.74 | 104.74 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08104 | 0.08104 | 0.08104 | 0.0 | 0.08 Output | 0.00016374 | 0.00016374 | 0.00016374 | 0.0 | 0.00 Modify | 0.39766 | 0.39766 | 0.39766 | 0.0 | 0.38 Other | | 0.05838 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118940 ave 118940 max 118940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118940 Ave neighs/atom = 59.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893300293089, Press = 0.256972625842055 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -10445.431 -10445.431 -10519.912 -10519.912 288.24856 288.24856 28047.047 28047.047 -339.41668 -339.41668 277000 -10441.049 -10441.049 -10517.205 -10517.205 294.73134 294.73134 28036.023 28036.023 511.29588 511.29588 Loop time of 104.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.958 hours/ns, 9.592 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 | 103.72 | 103.72 | 103.72 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081325 | 0.081325 | 0.081325 | 0.0 | 0.08 Output | 0.00020262 | 0.00020262 | 0.00020262 | 0.0 | 0.00 Modify | 0.39335 | 0.39335 | 0.39335 | 0.0 | 0.38 Other | | 0.05887 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900168576916, Press = 0.263397728201263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -10441.049 -10441.049 -10517.205 -10517.205 294.73134 294.73134 28036.023 28036.023 511.29588 511.29588 278000 -10446.262 -10446.262 -10520.316 -10520.316 286.59393 286.59393 28050.129 28050.129 -617.08604 -617.08604 Loop time of 104.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.040 hours/ns, 9.565 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 | 104.01 | 104.01 | 104.01 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081704 | 0.081704 | 0.081704 | 0.0 | 0.08 Output | 0.00020736 | 0.00020736 | 0.00020736 | 0.0 | 0.00 Modify | 0.39409 | 0.39409 | 0.39409 | 0.0 | 0.38 Other | | 0.05876 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119108 ave 119108 max 119108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119108 Ave neighs/atom = 59.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905099721045, Press = 0.328651290958151 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -10446.262 -10446.262 -10520.316 -10520.316 286.59393 286.59393 28050.129 28050.129 -617.08604 -617.08604 279000 -10445.354 -10445.354 -10519.286 -10519.286 286.12412 286.12412 28061.977 28061.977 -1069.7654 -1069.7654 Loop time of 106.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.621 hours/ns, 9.378 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 | 106.09 | 106.09 | 106.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081803 | 0.081803 | 0.081803 | 0.0 | 0.08 Output | 0.00020955 | 0.00020955 | 0.00020955 | 0.0 | 0.00 Modify | 0.40308 | 0.40308 | 0.40308 | 0.0 | 0.38 Other | | 0.0596 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119024 ave 119024 max 119024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119024 Ave neighs/atom = 59.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904477705279, Press = -0.00572256654831442 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -10445.354 -10445.354 -10519.286 -10519.286 286.12412 286.12412 28061.977 28061.977 -1069.7654 -1069.7654 280000 -10443.632 -10443.632 -10519.835 -10519.835 294.91444 294.91444 27980.349 27980.349 3265.0327 3265.0327 Loop time of 102.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.604 hours/ns, 9.711 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 | 102.45 | 102.45 | 102.45 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080243 | 0.080243 | 0.080243 | 0.0 | 0.08 Output | 0.00050811 | 0.00050811 | 0.00050811 | 0.0 | 0.00 Modify | 0.38437 | 0.38437 | 0.38437 | 0.0 | 0.37 Other | | 0.05774 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118916 ave 118916 max 118916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118916 Ave neighs/atom = 59.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895921660628, Press = 0.288261957335651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -10443.632 -10443.632 -10519.835 -10519.835 294.91444 294.91444 27980.349 27980.349 3265.0327 3265.0327 281000 -10442.845 -10442.845 -10518.828 -10518.828 294.06249 294.06249 28065.564 28065.564 -1095.3847 -1095.3847 Loop time of 104.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.958 hours/ns, 9.593 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 | 103.71 | 103.71 | 103.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081576 | 0.081576 | 0.081576 | 0.0 | 0.08 Output | 0.00016452 | 0.00016452 | 0.00016452 | 0.0 | 0.00 Modify | 0.39342 | 0.39342 | 0.39342 | 0.0 | 0.38 Other | | 0.05888 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119146 ave 119146 max 119146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119146 Ave neighs/atom = 59.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889959965673, Press = 0.411647923086143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -10442.845 -10442.845 -10518.828 -10518.828 294.06249 294.06249 28065.564 28065.564 -1095.3847 -1095.3847 282000 -10448.957 -10448.957 -10522.744 -10522.744 285.56646 285.56646 28049.019 28049.019 -866.8333 -866.8333 Loop time of 106.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.699 hours/ns, 9.353 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 | 106.37 | 106.37 | 106.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082535 | 0.082535 | 0.082535 | 0.0 | 0.08 Output | 0.00020963 | 0.00020963 | 0.00020963 | 0.0 | 0.00 Modify | 0.4052 | 0.4052 | 0.4052 | 0.0 | 0.38 Other | | 0.05982 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118946 ave 118946 max 118946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118946 Ave neighs/atom = 59.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88796849421, Press = 0.0865503331235927 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -10448.957 -10448.957 -10522.744 -10522.744 285.56646 285.56646 28049.019 28049.019 -866.8333 -866.8333 283000 -10443.028 -10443.028 -10516.893 -10516.893 285.86503 285.86503 28010.449 28010.449 1896.8283 1896.8283 Loop time of 105.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.212 hours/ns, 9.509 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 | 104.62 | 104.62 | 104.62 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081672 | 0.081672 | 0.081672 | 0.0 | 0.08 Output | 0.00016342 | 0.00016342 | 0.00016342 | 0.0 | 0.00 Modify | 0.3985 | 0.3985 | 0.3985 | 0.0 | 0.38 Other | | 0.05926 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879987741669, Press = 0.288742198292739 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -10443.028 -10443.028 -10516.893 -10516.893 285.86503 285.86503 28010.449 28010.449 1896.8283 1896.8283 284000 -10443.143 -10443.143 -10520.097 -10520.097 297.81688 297.81688 28067.02 28067.02 -1265.7632 -1265.7632 Loop time of 105.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.278 hours/ns, 9.488 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 | 104.86 | 104.86 | 104.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081982 | 0.081982 | 0.081982 | 0.0 | 0.08 Output | 0.00021163 | 0.00021163 | 0.00021163 | 0.0 | 0.00 Modify | 0.3955 | 0.3955 | 0.3955 | 0.0 | 0.38 Other | | 0.05849 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119036 ave 119036 max 119036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119036 Ave neighs/atom = 59.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884404014989, Press = 0.346897000580816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -10443.143 -10443.143 -10520.097 -10520.097 297.81688 297.81688 28067.02 28067.02 -1265.7632 -1265.7632 285000 -10444.052 -10444.052 -10519.14 -10519.14 290.60062 290.60062 28056.607 28056.607 -740.75133 -740.75133 Loop time of 105.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.320 hours/ns, 9.474 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 | 105.01 | 105.01 | 105.01 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082546 | 0.082546 | 0.082546 | 0.0 | 0.08 Output | 0.00016389 | 0.00016389 | 0.00016389 | 0.0 | 0.00 Modify | 0.39929 | 0.39929 | 0.39929 | 0.0 | 0.38 Other | | 0.05949 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118876 ave 118876 max 118876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118876 Ave neighs/atom = 59.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885996415917, Press = 0.0971881366631095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -10444.052 -10444.052 -10519.14 -10519.14 290.60062 290.60062 28056.607 28056.607 -740.75133 -740.75133 286000 -10443.264 -10443.264 -10519.144 -10519.144 293.66362 293.66362 28000.048 28000.048 2536.2103 2536.2103 Loop time of 102.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.417 hours/ns, 9.775 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 | 101.78 | 101.78 | 101.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080384 | 0.080384 | 0.080384 | 0.0 | 0.08 Output | 0.00016553 | 0.00016553 | 0.00016553 | 0.0 | 0.00 Modify | 0.383 | 0.383 | 0.383 | 0.0 | 0.37 Other | | 0.05796 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118880 ave 118880 max 118880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118880 Ave neighs/atom = 59.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886386579202, Press = 0.291064186250553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -10443.264 -10443.264 -10519.144 -10519.144 293.66362 293.66362 28000.048 28000.048 2536.2103 2536.2103 287000 -10447.032 -10447.032 -10520.474 -10520.474 284.2316 284.2316 28060.155 28060.155 -1173.4933 -1173.4933 Loop time of 105.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.353 hours/ns, 9.463 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 | 105.13 | 105.13 | 105.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082451 | 0.082451 | 0.082451 | 0.0 | 0.08 Output | 0.00016445 | 0.00016445 | 0.00016445 | 0.0 | 0.00 Modify | 0.40023 | 0.40023 | 0.40023 | 0.0 | 0.38 Other | | 0.05946 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879416273694, Press = 0.424808926615968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -10447.032 -10447.032 -10520.474 -10520.474 284.2316 284.2316 28060.155 28060.155 -1173.4933 -1173.4933 288000 -10442.704 -10442.704 -10519.845 -10519.845 298.54173 298.54173 28064.498 28064.498 -1118.7133 -1118.7133 Loop time of 106.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.611 hours/ns, 9.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.05 | 106.05 | 106.05 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081747 | 0.081747 | 0.081747 | 0.0 | 0.08 Output | 0.00016492 | 0.00016492 | 0.00016492 | 0.0 | 0.00 Modify | 0.40425 | 0.40425 | 0.40425 | 0.0 | 0.38 Other | | 0.05991 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118908 ave 118908 max 118908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118908 Ave neighs/atom = 59.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881310918961, Press = 0.130500240696734 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -10442.704 -10442.704 -10519.845 -10519.845 298.54173 298.54173 28064.498 28064.498 -1118.7133 -1118.7133 289000 -10445.151 -10445.151 -10519.914 -10519.914 289.34012 289.34012 28022.899 28022.899 1035.1048 1035.1048 Loop time of 103.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.790 hours/ns, 9.648 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 | 103.12 | 103.12 | 103.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080599 | 0.080599 | 0.080599 | 0.0 | 0.08 Output | 0.00020659 | 0.00020659 | 0.00020659 | 0.0 | 0.00 Modify | 0.3895 | 0.3895 | 0.3895 | 0.0 | 0.38 Other | | 0.0588 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118808 ave 118808 max 118808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118808 Ave neighs/atom = 59.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886529267811, Press = 0.208149644143407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -10445.151 -10445.151 -10519.914 -10519.914 289.34012 289.34012 28022.899 28022.899 1035.1048 1035.1048 290000 -10438.263 -10438.263 -10515.468 -10515.468 298.79132 298.79132 28049.219 28049.219 147.56685 147.56685 Loop time of 104.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.112 hours/ns, 9.542 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 | 104.27 | 104.27 | 104.27 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081506 | 0.081506 | 0.081506 | 0.0 | 0.08 Output | 0.00020314 | 0.00020314 | 0.00020314 | 0.0 | 0.00 Modify | 0.39384 | 0.39384 | 0.39384 | 0.0 | 0.38 Other | | 0.05927 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118986 ave 118986 max 118986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118986 Ave neighs/atom = 59.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891869219259, Press = 0.32665191655626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -10438.263 -10438.263 -10515.468 -10515.468 298.79132 298.79132 28049.219 28049.219 147.56685 147.56685 291000 -10444.689 -10444.689 -10521.833 -10521.833 298.55691 298.55691 28063.628 28063.628 -1432.8836 -1432.8836 Loop time of 106.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.491 hours/ns, 9.419 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 | 105.63 | 105.63 | 105.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081483 | 0.081483 | 0.081483 | 0.0 | 0.08 Output | 0.00016557 | 0.00016557 | 0.00016557 | 0.0 | 0.00 Modify | 0.40066 | 0.40066 | 0.40066 | 0.0 | 0.38 Other | | 0.0594 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118994 ave 118994 max 118994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118994 Ave neighs/atom = 59.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902484512796, Press = 0.208978534136862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -10444.689 -10444.689 -10521.833 -10521.833 298.55691 298.55691 28063.628 28063.628 -1432.8836 -1432.8836 292000 -10447.391 -10447.391 -10522.654 -10522.654 291.27731 291.27731 28019.701 28019.701 838.11508 838.11508 Loop time of 105.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.383 hours/ns, 9.454 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.24 | 105.24 | 105.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080508 | 0.080508 | 0.080508 | 0.0 | 0.08 Output | 0.00016543 | 0.00016543 | 0.00016543 | 0.0 | 0.00 Modify | 0.39876 | 0.39876 | 0.39876 | 0.0 | 0.38 Other | | 0.05914 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118834 ave 118834 max 118834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118834 Ave neighs/atom = 59.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90137735393, Press = 0.0377708374879284 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -10447.391 -10447.391 -10522.654 -10522.654 291.27731 291.27731 28019.701 28019.701 838.11508 838.11508 293000 -10444.14 -10444.14 -10521.335 -10521.335 298.75528 298.75528 28006.669 28006.669 1794.4503 1794.4503 Loop time of 104.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.024 hours/ns, 9.571 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 | 103.95 | 103.95 | 103.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080919 | 0.080919 | 0.080919 | 0.0 | 0.08 Output | 0.0002303 | 0.0002303 | 0.0002303 | 0.0 | 0.00 Modify | 0.39303 | 0.39303 | 0.39303 | 0.0 | 0.38 Other | | 0.05844 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118960 ave 118960 max 118960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118960 Ave neighs/atom = 59.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900481710637, Press = 0.478710377780153 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -10444.14 -10444.14 -10521.335 -10521.335 298.75528 298.75528 28006.669 28006.669 1794.4503 1794.4503 294000 -10448.356 -10448.356 -10522.841 -10522.841 288.26235 288.26235 28077.036 28077.036 -2281.5264 -2281.5264 Loop time of 104.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.962 hours/ns, 9.591 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 | 103.73 | 103.73 | 103.73 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08133 | 0.08133 | 0.08133 | 0.0 | 0.08 Output | 0.00020106 | 0.00020106 | 0.00020106 | 0.0 | 0.00 Modify | 0.38931 | 0.38931 | 0.38931 | 0.0 | 0.37 Other | | 0.05855 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119046 ave 119046 max 119046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119046 Ave neighs/atom = 59.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899407062794, Press = 0.248733703515185 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -10448.356 -10448.356 -10522.841 -10522.841 288.26235 288.26235 28077.036 28077.036 -2281.5264 -2281.5264 295000 -10445.73 -10445.73 -10520.541 -10520.541 289.52804 289.52804 28031.669 28031.669 387.33236 387.33236 Loop time of 105.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.220 hours/ns, 9.506 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 | 104.66 | 104.66 | 104.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08099 | 0.08099 | 0.08099 | 0.0 | 0.08 Output | 0.00016657 | 0.00016657 | 0.00016657 | 0.0 | 0.00 Modify | 0.3967 | 0.3967 | 0.3967 | 0.0 | 0.38 Other | | 0.05922 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118782 ave 118782 max 118782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118782 Ave neighs/atom = 59.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890295769523, Press = 0.116756025478545 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -10445.73 -10445.73 -10520.541 -10520.541 289.52804 289.52804 28031.669 28031.669 387.33236 387.33236 296000 -10441.276 -10441.276 -10518.416 -10518.416 298.54064 298.54064 28035.656 28035.656 563.62635 563.62635 Loop time of 107.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.846 hours/ns, 9.307 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 | 106.9 | 106.9 | 106.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083085 | 0.083085 | 0.083085 | 0.0 | 0.08 Output | 0.00016529 | 0.00016529 | 0.00016529 | 0.0 | 0.00 Modify | 0.40704 | 0.40704 | 0.40704 | 0.0 | 0.38 Other | | 0.05994 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118946 ave 118946 max 118946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118946 Ave neighs/atom = 59.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896404415878, Press = 0.309267452767255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -10441.276 -10441.276 -10518.416 -10518.416 298.54064 298.54064 28035.656 28035.656 563.62635 563.62635 297000 -10446.176 -10446.176 -10521.37 -10521.37 291.00967 291.00967 28045.54 28045.54 -346.51705 -346.51705 Loop time of 105.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.389 hours/ns, 9.452 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 | 105.26 | 105.26 | 105.26 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081846 | 0.081846 | 0.081846 | 0.0 | 0.08 Output | 0.0001643 | 0.0001643 | 0.0001643 | 0.0 | 0.00 Modify | 0.39833 | 0.39833 | 0.39833 | 0.0 | 0.38 Other | | 0.05925 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904294246008, Press = 0.232400303739126 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -10446.176 -10446.176 -10521.37 -10521.37 291.00967 291.00967 28045.54 28045.54 -346.51705 -346.51705 298000 -10442.462 -10442.462 -10518.935 -10518.935 295.96035 295.96035 28043.05 28043.05 28.050531 28.050531 Loop time of 103.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.620 hours/ns, 9.706 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 | 102.5 | 102.5 | 102.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081128 | 0.081128 | 0.081128 | 0.0 | 0.08 Output | 0.00016657 | 0.00016657 | 0.00016657 | 0.0 | 0.00 Modify | 0.38804 | 0.38804 | 0.38804 | 0.0 | 0.38 Other | | 0.05855 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118944 ave 118944 max 118944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118944 Ave neighs/atom = 59.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912043939548, Press = 0.218930725092138 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -10442.462 -10442.462 -10518.935 -10518.935 295.96035 295.96035 28043.05 28043.05 28.050531 28.050531 299000 -10449.781 -10449.781 -10523.804 -10523.804 286.47827 286.47827 28028.616 28028.616 211.99478 211.99478 Loop time of 104.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 29.000 hours/ns, 9.579 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 | 103.87 | 103.87 | 103.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080992 | 0.080992 | 0.080992 | 0.0 | 0.08 Output | 0.0001654 | 0.0001654 | 0.0001654 | 0.0 | 0.00 Modify | 0.3928 | 0.3928 | 0.3928 | 0.0 | 0.38 Other | | 0.05875 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118952 ave 118952 max 118952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118952 Ave neighs/atom = 59.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908634896532, Press = 0.223914216009542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -10449.781 -10449.781 -10523.804 -10523.804 286.47827 286.47827 28028.616 28028.616 211.99478 211.99478 300000 -10444.722 -10444.722 -10520.677 -10520.677 293.95384 293.95384 28046.179 28046.179 -233.87026 -233.87026 Loop time of 104.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.987 hours/ns, 9.583 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 | 103.82 | 103.82 | 103.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082503 | 0.082503 | 0.082503 | 0.0 | 0.08 Output | 0.00016393 | 0.00016393 | 0.00016393 | 0.0 | 0.00 Modify | 0.39499 | 0.39499 | 0.39499 | 0.0 | 0.38 Other | | 0.05951 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119006 ave 119006 max 119006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119006 Ave neighs/atom = 59.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899648486445, Press = 0.294546445541417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -10444.722 -10444.722 -10520.677 -10520.677 293.95384 293.95384 28046.179 28046.179 -233.87026 -233.87026 301000 -10444.783 -10444.783 -10519.012 -10519.012 287.27395 287.27395 28077.703 28077.703 -1870.316 -1870.316 Loop time of 102.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.589 hours/ns, 9.716 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 | 102.39 | 102.39 | 102.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080185 | 0.080185 | 0.080185 | 0.0 | 0.08 Output | 0.00016316 | 0.00016316 | 0.00016316 | 0.0 | 0.00 Modify | 0.38674 | 0.38674 | 0.38674 | 0.0 | 0.38 Other | | 0.05838 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118938 ave 118938 max 118938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118938 Ave neighs/atom = 59.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901037357369, Press = 0.0817435648007599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -10444.783 -10444.783 -10519.012 -10519.012 287.27395 287.27395 28077.703 28077.703 -1870.316 -1870.316 302000 -10448.745 -10448.745 -10522.489 -10522.489 285.39881 285.39881 27986.704 27986.704 2866.4737 2866.4737 Loop time of 103.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.718 hours/ns, 9.672 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 | 102.86 | 102.86 | 102.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080523 | 0.080523 | 0.080523 | 0.0 | 0.08 Output | 0.00016388 | 0.00016388 | 0.00016388 | 0.0 | 0.00 Modify | 0.38679 | 0.38679 | 0.38679 | 0.0 | 0.37 Other | | 0.05905 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118860 ave 118860 max 118860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118860 Ave neighs/atom = 59.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891539386617, Press = 0.115697206302692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -10448.745 -10448.745 -10522.489 -10522.489 285.39881 285.39881 27986.704 27986.704 2866.4737 2866.4737 303000 -10444.741 -10444.741 -10521.689 -10521.689 297.79518 297.79518 28039.932 28039.932 34.121927 34.121927 Loop time of 105.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.294 hours/ns, 9.482 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 | 104.92 | 104.92 | 104.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082333 | 0.082333 | 0.082333 | 0.0 | 0.08 Output | 0.00019338 | 0.00019338 | 0.00019338 | 0.0 | 0.00 Modify | 0.39636 | 0.39636 | 0.39636 | 0.0 | 0.38 Other | | 0.0588 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119042 ave 119042 max 119042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119042 Ave neighs/atom = 59.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890344467023, Press = 0.391989352531398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -10444.741 -10444.741 -10521.689 -10521.689 297.79518 297.79518 28039.932 28039.932 34.121927 34.121927 304000 -10447.668 -10447.668 -10521.522 -10521.522 285.82065 285.82065 28059.372 28059.372 -1141.369 -1141.369 Loop time of 103.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.785 hours/ns, 9.650 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 | 103.1 | 103.1 | 103.1 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080723 | 0.080723 | 0.080723 | 0.0 | 0.08 Output | 0.00021058 | 0.00021058 | 0.00021058 | 0.0 | 0.00 Modify | 0.38722 | 0.38722 | 0.38722 | 0.0 | 0.37 Other | | 0.05794 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118914 ave 118914 max 118914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118914 Ave neighs/atom = 59.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881573763321, Press = 0.17471990848978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -10447.668 -10447.668 -10521.522 -10521.522 285.82065 285.82065 28059.372 28059.372 -1141.369 -1141.369 305000 -10443.646 -10443.646 -10516.84 -10516.84 283.2708 283.2708 28027.919 28027.919 1052.9385 1052.9385 Loop time of 105.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.231 hours/ns, 9.503 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 | 104.7 | 104.7 | 104.7 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081733 | 0.081733 | 0.081733 | 0.0 | 0.08 Output | 0.00016376 | 0.00016376 | 0.00016376 | 0.0 | 0.00 Modify | 0.39411 | 0.39411 | 0.39411 | 0.0 | 0.37 Other | | 0.05951 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118898 ave 118898 max 118898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118898 Ave neighs/atom = 59.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882255075203, Press = 0.152604861390909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -10443.646 -10443.646 -10516.84 -10516.84 283.2708 283.2708 28027.919 28027.919 1052.9385 1052.9385 306000 -10444.59 -10444.59 -10520.771 -10520.771 294.82841 294.82841 28042.621 28042.621 -17.53326 -17.53326 Loop time of 104.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.149 hours/ns, 9.530 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 | 104.4 | 104.4 | 104.4 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081732 | 0.081732 | 0.081732 | 0.0 | 0.08 Output | 0.00020889 | 0.00020889 | 0.00020889 | 0.0 | 0.00 Modify | 0.39349 | 0.39349 | 0.39349 | 0.0 | 0.37 Other | | 0.05896 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119038 ave 119038 max 119038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119038 Ave neighs/atom = 59.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888013047804, Press = 0.285450550412379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -10444.59 -10444.59 -10520.771 -10520.771 294.82841 294.82841 28042.621 28042.621 -17.53326 -17.53326 307000 -10446.011 -10446.011 -10521.741 -10521.741 293.08324 293.08324 28050.118 28050.118 -626.18546 -626.18546 Loop time of 105.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.225 hours/ns, 9.505 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 | 104.67 | 104.67 | 104.67 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082328 | 0.082328 | 0.082328 | 0.0 | 0.08 Output | 0.00016335 | 0.00016335 | 0.00016335 | 0.0 | 0.00 Modify | 0.39701 | 0.39701 | 0.39701 | 0.0 | 0.38 Other | | 0.05917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897964220653, Press = 0.16225229507639 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -10446.011 -10446.011 -10521.741 -10521.741 293.08324 293.08324 28050.118 28050.118 -626.18546 -626.18546 308000 -10441.579 -10441.579 -10516.76 -10516.76 290.95633 290.95633 28027.971 28027.971 1098.0423 1098.0423 Loop time of 105.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.360 hours/ns, 9.461 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 | 105.16 | 105.16 | 105.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082248 | 0.082248 | 0.082248 | 0.0 | 0.08 Output | 0.00016544 | 0.00016544 | 0.00016544 | 0.0 | 0.00 Modify | 0.39766 | 0.39766 | 0.39766 | 0.0 | 0.38 Other | | 0.05939 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118888 ave 118888 max 118888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118888 Ave neighs/atom = 59.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900589847364, Press = 0.206352552560905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -10441.579 -10441.579 -10516.76 -10516.76 290.95633 290.95633 28027.971 28027.971 1098.0423 1098.0423 309000 -10442.587 -10442.587 -10518.538 -10518.538 293.93795 293.93795 28058.626 28058.626 -781.31855 -781.31855 Loop time of 105.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.276 hours/ns, 9.488 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 | 104.86 | 104.86 | 104.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081705 | 0.081705 | 0.081705 | 0.0 | 0.08 Output | 0.00025372 | 0.00025372 | 0.00025372 | 0.0 | 0.00 Modify | 0.39624 | 0.39624 | 0.39624 | 0.0 | 0.38 Other | | 0.05897 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119008 ave 119008 max 119008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119008 Ave neighs/atom = 59.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905672931007, Press = 0.300433608957712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -10442.587 -10442.587 -10518.538 -10518.538 293.93795 293.93795 28058.626 28058.626 -781.31855 -781.31855 310000 -10444.796 -10444.796 -10519.838 -10519.838 290.42003 290.42003 28066.181 28066.181 -1320.0524 -1320.0524 Loop time of 104.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.120 hours/ns, 9.539 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 | 104.3 | 104.3 | 104.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081298 | 0.081298 | 0.081298 | 0.0 | 0.08 Output | 0.00016381 | 0.00016381 | 0.00016381 | 0.0 | 0.00 Modify | 0.39431 | 0.39431 | 0.39431 | 0.0 | 0.38 Other | | 0.05877 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906108401597, Press = -0.0149933340424888 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -10444.796 -10444.796 -10519.838 -10519.838 290.42003 290.42003 28066.181 28066.181 -1320.0524 -1320.0524 311000 -10445.826 -10445.826 -10520.515 -10520.515 289.05369 289.05369 27991.467 27991.467 2651.9483 2651.9483 Loop time of 105.153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.209 hours/ns, 9.510 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 | 104.61 | 104.61 | 104.61 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081391 | 0.081391 | 0.081391 | 0.0 | 0.08 Output | 0.00021098 | 0.00021098 | 0.00021098 | 0.0 | 0.00 Modify | 0.39776 | 0.39776 | 0.39776 | 0.0 | 0.38 Other | | 0.05911 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910913425988, Press = 0.237385816678238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -10445.826 -10445.826 -10520.515 -10520.515 289.05369 289.05369 27991.467 27991.467 2651.9483 2651.9483 312000 -10440.131 -10440.131 -10516.6 -10516.6 295.94228 295.94228 28063.623 28063.623 -842.84972 -842.84972 Loop time of 103.153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.654 hours/ns, 9.694 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 | 102.63 | 102.63 | 102.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080542 | 0.080542 | 0.080542 | 0.0 | 0.08 Output | 0.00016492 | 0.00016492 | 0.00016492 | 0.0 | 0.00 Modify | 0.38591 | 0.38591 | 0.38591 | 0.0 | 0.37 Other | | 0.05813 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119102 ave 119102 max 119102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119102 Ave neighs/atom = 59.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917897224762, Press = 0.302097867571567 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -10440.131 -10440.131 -10516.6 -10516.6 295.94228 295.94228 28063.623 28063.623 -842.84972 -842.84972 313000 -10445.212 -10445.212 -10521.124 -10521.124 293.78726 293.78726 28042.917 28042.917 -267.29369 -267.29369 Loop time of 105.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.197 hours/ns, 9.514 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 | 104.57 | 104.57 | 104.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081661 | 0.081661 | 0.081661 | 0.0 | 0.08 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.39696 | 0.39696 | 0.39696 | 0.0 | 0.38 Other | | 0.05899 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118976 ave 118976 max 118976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118976 Ave neighs/atom = 59.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921013155519, Press = 0.141642523731701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -10445.212 -10445.212 -10521.124 -10521.124 293.78726 293.78726 28042.917 28042.917 -267.29369 -267.29369 314000 -10443.465 -10443.465 -10519.002 -10519.002 292.33704 292.33704 28038.254 28038.254 373.77421 373.77421 Loop time of 102.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.588 hours/ns, 9.717 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 | 102.39 | 102.39 | 102.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080215 | 0.080215 | 0.080215 | 0.0 | 0.08 Output | 0.00020065 | 0.00020065 | 0.00020065 | 0.0 | 0.00 Modify | 0.38744 | 0.38744 | 0.38744 | 0.0 | 0.38 Other | | 0.05844 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118902 ave 118902 max 118902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118902 Ave neighs/atom = 59.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926425637019, Press = 0.215646944203583 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -10443.465 -10443.465 -10519.002 -10519.002 292.33704 292.33704 28038.254 28038.254 373.77421 373.77421 315000 -10446.187 -10446.187 -10520.973 -10520.973 289.43079 289.43079 28053.737 28053.737 -668.70419 -668.70419 Loop time of 103.516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.754 hours/ns, 9.660 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 | 102.99 | 102.99 | 102.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080442 | 0.080442 | 0.080442 | 0.0 | 0.08 Output | 0.00020938 | 0.00020938 | 0.00020938 | 0.0 | 0.00 Modify | 0.3882 | 0.3882 | 0.3882 | 0.0 | 0.38 Other | | 0.05866 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119062 ave 119062 max 119062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119062 Ave neighs/atom = 59.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924067222624, Press = 0.167001688975541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -10446.187 -10446.187 -10520.973 -10520.973 289.43079 289.43079 28053.737 28053.737 -668.70419 -668.70419 316000 -10445.136 -10445.136 -10520.072 -10520.072 290.00995 290.00995 28030.203 28030.203 651.14545 651.14545 Loop time of 104.105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.918 hours/ns, 9.606 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 | 103.57 | 103.57 | 103.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080622 | 0.080622 | 0.080622 | 0.0 | 0.08 Output | 0.0001652 | 0.0001652 | 0.0001652 | 0.0 | 0.00 Modify | 0.39085 | 0.39085 | 0.39085 | 0.0 | 0.38 Other | | 0.0586 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923849920635, Press = 0.0649214544499269 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -10445.136 -10445.136 -10520.072 -10520.072 290.00995 290.00995 28030.203 28030.203 651.14545 651.14545 317000 -10446.012 -10446.012 -10521.291 -10521.291 291.33742 291.33742 28027.013 28027.013 761.05045 761.05045 Loop time of 104.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.022 hours/ns, 9.571 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 | 103.94 | 103.94 | 103.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081437 | 0.081437 | 0.081437 | 0.0 | 0.08 Output | 0.00020584 | 0.00020584 | 0.00020584 | 0.0 | 0.00 Modify | 0.39488 | 0.39488 | 0.39488 | 0.0 | 0.38 Other | | 0.05878 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119038 ave 119038 max 119038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119038 Ave neighs/atom = 59.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914421504099, Press = 0.334019247354224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -10446.012 -10446.012 -10521.291 -10521.291 291.33742 291.33742 28027.013 28027.013 761.05045 761.05045 318000 -10445.915 -10445.915 -10522.334 -10522.334 295.74887 295.74887 28082.486 28082.486 -2347.7712 -2347.7712 Loop time of 104.375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.993 hours/ns, 9.581 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 | 103.84 | 103.84 | 103.84 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082332 | 0.082332 | 0.082332 | 0.0 | 0.08 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.00 Modify | 0.39639 | 0.39639 | 0.39639 | 0.0 | 0.38 Other | | 0.05936 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3167 ave 3167 max 3167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118890 ave 118890 max 118890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118890 Ave neighs/atom = 59.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914589541419, Press = 0.126476154177974 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -10445.915 -10445.915 -10522.334 -10522.334 295.74887 295.74887 28082.486 28082.486 -2347.7712 -2347.7712 319000 -10443.546 -10443.546 -10518.968 -10518.968 291.88767 291.88767 28016.933 28016.933 1533.3816 1533.3816 Loop time of 103.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.764 hours/ns, 9.657 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 | 103.02 | 103.02 | 103.02 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080127 | 0.080127 | 0.080127 | 0.0 | 0.08 Output | 0.00016544 | 0.00016544 | 0.00016544 | 0.0 | 0.00 Modify | 0.38689 | 0.38689 | 0.38689 | 0.0 | 0.37 Other | | 0.05854 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118834 ave 118834 max 118834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118834 Ave neighs/atom = 59.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909457122964, Press = 0.0568041042358219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -10443.546 -10443.546 -10518.968 -10518.968 291.88767 291.88767 28016.933 28016.933 1533.3816 1533.3816 320000 -10446.815 -10446.815 -10521.136 -10521.136 287.63355 287.63355 28030.569 28030.569 595.22389 595.22389 Loop time of 106.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.617 hours/ns, 9.379 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 | 106.07 | 106.07 | 106.07 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084514 | 0.084514 | 0.084514 | 0.0 | 0.08 Output | 0.00016366 | 0.00016366 | 0.00016366 | 0.0 | 0.00 Modify | 0.40378 | 0.40378 | 0.40378 | 0.0 | 0.38 Other | | 0.05958 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3202 ave 3202 max 3202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118994 ave 118994 max 118994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118994 Ave neighs/atom = 59.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909818084091, Press = 0.315300456190946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -10446.815 -10446.815 -10521.136 -10521.136 287.63355 287.63355 28030.569 28030.569 595.22389 595.22389 321000 -10445.583 -10445.583 -10520.139 -10520.139 288.54024 288.54024 28070.761 28070.761 -1615.7687 -1615.7687 Loop time of 103.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.782 hours/ns, 9.651 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 | 103.09 | 103.09 | 103.09 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081027 | 0.081027 | 0.081027 | 0.0 | 0.08 Output | 0.00016402 | 0.00016402 | 0.00016402 | 0.0 | 0.00 Modify | 0.38854 | 0.38854 | 0.38854 | 0.0 | 0.37 Other | | 0.05845 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119034 ave 119034 max 119034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119034 Ave neighs/atom = 59.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903182493335, Press = 0.120148619553828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -10445.583 -10445.583 -10520.139 -10520.139 288.54024 288.54024 28070.761 28070.761 -1615.7687 -1615.7687 322000 -10443.799 -10443.799 -10520.081 -10520.081 295.21987 295.21987 28015.835 28015.835 1565.1484 1565.1484 Loop time of 103.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.767 hours/ns, 9.656 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 | 103.03 | 103.03 | 103.03 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080811 | 0.080811 | 0.080811 | 0.0 | 0.08 Output | 0.0001664 | 0.0001664 | 0.0001664 | 0.0 | 0.00 Modify | 0.39013 | 0.39013 | 0.39013 | 0.0 | 0.38 Other | | 0.05836 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118888 ave 118888 max 118888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118888 Ave neighs/atom = 59.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899693999192, Press = 0.0992309309482534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -10443.799 -10443.799 -10520.081 -10520.081 295.21987 295.21987 28015.835 28015.835 1565.1484 1565.1484 323000 -10444.918 -10444.918 -10520.827 -10520.827 293.77631 293.77631 28036.365 28036.365 213.10773 213.10773 Loop time of 104.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.093 hours/ns, 9.548 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 | 104.2 | 104.2 | 104.2 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081914 | 0.081914 | 0.081914 | 0.0 | 0.08 Output | 0.00016324 | 0.00016324 | 0.00016324 | 0.0 | 0.00 Modify | 0.39566 | 0.39566 | 0.39566 | 0.0 | 0.38 Other | | 0.05896 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118958 ave 118958 max 118958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118958 Ave neighs/atom = 59.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892429506394, Press = 0.396740605818689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -10444.918 -10444.918 -10520.827 -10520.827 293.77631 293.77631 28036.365 28036.365 213.10773 213.10773 324000 -10443.122 -10443.122 -10519.862 -10519.862 296.99091 296.99091 28100.962 28100.962 -3159.1759 -3159.1759 Loop time of 103.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.733 hours/ns, 9.667 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 | 102.92 | 102.92 | 102.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080177 | 0.080177 | 0.080177 | 0.0 | 0.08 Output | 0.00019731 | 0.00019731 | 0.00019731 | 0.0 | 0.00 Modify | 0.38461 | 0.38461 | 0.38461 | 0.0 | 0.37 Other | | 0.05908 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118938 ave 118938 max 118938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118938 Ave neighs/atom = 59.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888590769006, Press = 0.062679761151373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -10443.122 -10443.122 -10519.862 -10519.862 296.99091 296.99091 28100.962 28100.962 -3159.1759 -3159.1759 325000 -10447.904 -10447.904 -10520.969 -10520.969 282.76933 282.76933 28007.471 28007.471 1765.26 1765.26 Loop time of 104.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.905 hours/ns, 9.610 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 | 103.53 | 103.53 | 103.53 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081021 | 0.081021 | 0.081021 | 0.0 | 0.08 Output | 0.00016469 | 0.00016469 | 0.00016469 | 0.0 | 0.00 Modify | 0.39252 | 0.39252 | 0.39252 | 0.0 | 0.38 Other | | 0.05865 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118804 ave 118804 max 118804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118804 Ave neighs/atom = 59.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882492959585, Press = 0.110225098221175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -10447.904 -10447.904 -10520.969 -10520.969 282.76933 282.76933 28007.471 28007.471 1765.26 1765.26 326000 -10443.536 -10443.536 -10519.941 -10519.941 295.69312 295.69312 28041.441 28041.441 15.716741 15.716741 Loop time of 103.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.800 hours/ns, 9.645 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 | 103.15 | 103.15 | 103.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081521 | 0.081521 | 0.081521 | 0.0 | 0.08 Output | 0.00021057 | 0.00021057 | 0.00021057 | 0.0 | 0.00 Modify | 0.39064 | 0.39064 | 0.39064 | 0.0 | 0.38 Other | | 0.05871 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162 ave 3162 max 3162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118976 ave 118976 max 118976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118976 Ave neighs/atom = 59.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879059472918, Press = 0.252247234056113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -10443.536 -10443.536 -10519.941 -10519.941 295.69312 295.69312 28041.441 28041.441 15.716741 15.716741 327000 -10447.351 -10447.351 -10522.249 -10522.249 289.8648 289.8648 28049.82 28049.82 -930.32365 -930.32365 Loop time of 104.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 29.002 hours/ns, 9.578 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 | 103.87 | 103.87 | 103.87 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081519 | 0.081519 | 0.081519 | 0.0 | 0.08 Output | 0.00016418 | 0.00016418 | 0.00016418 | 0.0 | 0.00 Modify | 0.39283 | 0.39283 | 0.39283 | 0.0 | 0.38 Other | | 0.05941 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878213307706, Press = 0.130037447929604 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -10447.351 -10447.351 -10522.249 -10522.249 289.8648 289.8648 28049.82 28049.82 -930.32365 -930.32365 328000 -10443.97 -10443.97 -10518.947 -10518.947 290.16834 290.16834 28025.521 28025.521 964.48366 964.48366 Loop time of 105.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.178 hours/ns, 9.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.51 | 104.51 | 104.51 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081017 | 0.081017 | 0.081017 | 0.0 | 0.08 Output | 0.00016361 | 0.00016361 | 0.00016361 | 0.0 | 0.00 Modify | 0.39443 | 0.39443 | 0.39443 | 0.0 | 0.38 Other | | 0.05908 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118924 ave 118924 max 118924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118924 Ave neighs/atom = 59.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87408788874, Press = 0.168820944441177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -10443.97 -10443.97 -10518.947 -10518.947 290.16834 290.16834 28025.521 28025.521 964.48366 964.48366 329000 -10441.862 -10441.862 -10518.2 -10518.2 295.43433 295.43433 28063.795 28063.795 -968.98863 -968.98863 Loop time of 104.157 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.932 hours/ns, 9.601 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 | 103.63 | 103.63 | 103.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080883 | 0.080883 | 0.080883 | 0.0 | 0.08 Output | 0.00024835 | 0.00024835 | 0.00024835 | 0.0 | 0.00 Modify | 0.39005 | 0.39005 | 0.39005 | 0.0 | 0.37 Other | | 0.05879 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153 ave 3153 max 3153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119022 ave 119022 max 119022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119022 Ave neighs/atom = 59.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883435582735, Press = 0.283328404464852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -10441.862 -10441.862 -10518.2 -10518.2 295.43433 295.43433 28063.795 28063.795 -968.98863 -968.98863 330000 -10444.942 -10444.942 -10521.826 -10521.826 297.54939 297.54939 28066.992 28066.992 -1380.7062 -1380.7062 Loop time of 104.872 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.131 hours/ns, 9.535 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 | 104.34 | 104.34 | 104.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081556 | 0.081556 | 0.081556 | 0.0 | 0.08 Output | 0.00016423 | 0.00016423 | 0.00016423 | 0.0 | 0.00 Modify | 0.39601 | 0.39601 | 0.39601 | 0.0 | 0.38 Other | | 0.05915 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118946 ave 118946 max 118946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118946 Ave neighs/atom = 59.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887557551642, Press = 0.0174460391750716 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -10444.942 -10444.942 -10521.826 -10521.826 297.54939 297.54939 28066.992 28066.992 -1380.7062 -1380.7062 331000 -10441.59 -10441.59 -10519.063 -10519.063 299.82969 299.82969 28006.323 28006.323 2242.7411 2242.7411 Loop time of 104.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.903 hours/ns, 9.611 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 | 103.52 | 103.52 | 103.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080346 | 0.080346 | 0.080346 | 0.0 | 0.08 Output | 0.00016523 | 0.00016523 | 0.00016523 | 0.0 | 0.00 Modify | 0.39178 | 0.39178 | 0.39178 | 0.0 | 0.38 Other | | 0.05837 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118856 ave 118856 max 118856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118856 Ave neighs/atom = 59.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89673365809, Press = 0.16154717526406 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -10441.59 -10441.59 -10519.063 -10519.063 299.82969 299.82969 28006.323 28006.323 2242.7411 2242.7411 332000 -10443.055 -10443.055 -10520.134 -10520.134 298.30433 298.30433 28059.13 28059.13 -832.4151 -832.4151 Loop time of 102.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.460 hours/ns, 9.760 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 | 101.93 | 101.93 | 101.93 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080915 | 0.080915 | 0.080915 | 0.0 | 0.08 Output | 0.00016537 | 0.00016537 | 0.00016537 | 0.0 | 0.00 Modify | 0.3845 | 0.3845 | 0.3845 | 0.0 | 0.38 Other | | 0.0583 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3177 ave 3177 max 3177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119050 ave 119050 max 119050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119050 Ave neighs/atom = 59.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895514627427, Press = 0.304605317594033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -10443.055 -10443.055 -10520.134 -10520.134 298.30433 298.30433 28059.13 28059.13 -832.4151 -832.4151 333000 -10445.204 -10445.204 -10519.465 -10519.465 287.39874 287.39874 28060.171 28060.171 -1055.0779 -1055.0779 Loop time of 101.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.238 hours/ns, 9.837 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 | 101.14 | 101.14 | 101.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080188 | 0.080188 | 0.080188 | 0.0 | 0.08 Output | 0.00016518 | 0.00016518 | 0.00016518 | 0.0 | 0.00 Modify | 0.37885 | 0.37885 | 0.37885 | 0.0 | 0.37 Other | | 0.05857 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3161 ave 3161 max 3161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118898 ave 118898 max 118898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118898 Ave neighs/atom = 59.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894073043093, Press = 0.0514024300088988 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -10445.204 -10445.204 -10519.465 -10519.465 287.39874 287.39874 28060.171 28060.171 -1055.0779 -1055.0779 334000 -10445.684 -10445.684 -10521.239 -10521.239 292.40358 292.40358 27999.447 27999.447 2364.176 2364.176 Loop time of 103.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.765 hours/ns, 9.657 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 | 103.03 | 103.03 | 103.03 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081418 | 0.081418 | 0.081418 | 0.0 | 0.08 Output | 0.00023034 | 0.00023034 | 0.00023034 | 0.0 | 0.00 Modify | 0.38829 | 0.38829 | 0.38829 | 0.0 | 0.37 Other | | 0.05864 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894810366717, Press = 0.181193673520461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -10445.684 -10445.684 -10521.239 -10521.239 292.40358 292.40358 27999.447 27999.447 2364.176 2364.176 335000 -10440.826 -10440.826 -10518.048 -10518.048 298.85598 298.85598 28069.652 28069.652 -1330.5858 -1330.5858 Loop time of 104.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.943 hours/ns, 9.597 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 | 103.66 | 103.66 | 103.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081188 | 0.081188 | 0.081188 | 0.0 | 0.08 Output | 0.00022663 | 0.00022663 | 0.00022663 | 0.0 | 0.00 Modify | 0.39195 | 0.39195 | 0.39195 | 0.0 | 0.38 Other | | 0.05922 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118982 ave 118982 max 118982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118982 Ave neighs/atom = 59.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899106722981, Press = 0.397939762074715 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -10440.826 -10440.826 -10518.048 -10518.048 298.85598 298.85598 28069.652 28069.652 -1330.5858 -1330.5858 336000 -10446.06 -10446.06 -10519.894 -10519.894 285.74391 285.74391 28070.813 28070.813 -1617.7944 -1617.7944 Loop time of 105.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.364 hours/ns, 9.460 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 | 105.17 | 105.17 | 105.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080968 | 0.080968 | 0.080968 | 0.0 | 0.08 Output | 0.00020298 | 0.00020298 | 0.00020298 | 0.0 | 0.00 Modify | 0.39973 | 0.39973 | 0.39973 | 0.0 | 0.38 Other | | 0.05919 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118946 ave 118946 max 118946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118946 Ave neighs/atom = 59.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906701948678, Press = -0.0185520605273572 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -10446.06 -10446.06 -10519.894 -10519.894 285.74391 285.74391 28070.813 28070.813 -1617.7944 -1617.7944 337000 -10440.881 -10440.881 -10518.836 -10518.836 301.69411 301.69411 28025.185 28025.185 1217.8621 1217.8621 Loop time of 105.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.293 hours/ns, 9.483 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 | 104.91 | 104.91 | 104.91 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081791 | 0.081791 | 0.081791 | 0.0 | 0.08 Output | 0.00016496 | 0.00016496 | 0.00016496 | 0.0 | 0.00 Modify | 0.39971 | 0.39971 | 0.39971 | 0.0 | 0.38 Other | | 0.0591 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907669518783, Press = 0.177129561845012 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -10440.881 -10440.881 -10518.836 -10518.836 301.69411 301.69411 28025.185 28025.185 1217.8621 1217.8621 338000 -10445.314 -10445.314 -10521.94 -10521.94 296.54958 296.54958 28042.807 28042.807 -280.32014 -280.32014 Loop time of 102.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.375 hours/ns, 9.790 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 | 101.63 | 101.63 | 101.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078603 | 0.078603 | 0.078603 | 0.0 | 0.08 Output | 0.00019653 | 0.00019653 | 0.00019653 | 0.0 | 0.00 Modify | 0.38011 | 0.38011 | 0.38011 | 0.0 | 0.37 Other | | 0.0581 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3088 ave 3088 max 3088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119062 ave 119062 max 119062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119062 Ave neighs/atom = 59.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916336291377, Press = 0.250877211871852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -10445.314 -10445.314 -10521.94 -10521.94 296.54958 296.54958 28042.807 28042.807 -280.32014 -280.32014 339000 -10442.789 -10442.789 -10519.572 -10519.572 297.15694 297.15694 28065.374 28065.374 -1086.568 -1086.568 Loop time of 104.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.107 hours/ns, 9.543 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 | 104.25 | 104.25 | 104.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081497 | 0.081497 | 0.081497 | 0.0 | 0.08 Output | 0.00017061 | 0.00017061 | 0.00017061 | 0.0 | 0.00 Modify | 0.39443 | 0.39443 | 0.39443 | 0.0 | 0.38 Other | | 0.0593 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118882 ave 118882 max 118882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118882 Ave neighs/atom = 59.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914911538321, Press = 0.0916163318536163 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -10442.789 -10442.789 -10519.572 -10519.572 297.15694 297.15694 28065.374 28065.374 -1086.568 -1086.568 340000 -10447.598 -10447.598 -10522.283 -10522.283 289.03777 289.03777 28000.149 28000.149 1979.4422 1979.4422 Loop time of 103.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.827 hours/ns, 9.636 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 | 103.25 | 103.25 | 103.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081162 | 0.081162 | 0.081162 | 0.0 | 0.08 Output | 0.00016478 | 0.00016478 | 0.00016478 | 0.0 | 0.00 Modify | 0.38728 | 0.38728 | 0.38728 | 0.0 | 0.37 Other | | 0.05796 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162 ave 3162 max 3162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118958 ave 118958 max 118958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118958 Ave neighs/atom = 59.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910932880509, Press = 0.106045539994927 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -10447.598 -10447.598 -10522.283 -10522.283 289.03777 289.03777 28000.149 28000.149 1979.4422 1979.4422 341000 -10443.744 -10443.744 -10520.714 -10520.714 297.88312 297.88312 28043.091 28043.091 -158.92923 -158.92923 Loop time of 102.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.588 hours/ns, 9.717 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 | 102.39 | 102.39 | 102.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081479 | 0.081479 | 0.081479 | 0.0 | 0.08 Output | 0.00016604 | 0.00016604 | 0.00016604 | 0.0 | 0.00 Modify | 0.38777 | 0.38777 | 0.38777 | 0.0 | 0.38 Other | | 0.05873 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119012 ave 119012 max 119012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119012 Ave neighs/atom = 59.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904580492689, Press = 0.468866790040378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -10443.744 -10443.744 -10520.714 -10520.714 297.88312 297.88312 28043.091 28043.091 -158.92923 -158.92923 342000 -10445.075 -10445.075 -10520.45 -10520.45 291.71007 291.71007 28102.186 28102.186 -3400.7892 -3400.7892 Loop time of 104.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.074 hours/ns, 9.554 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 | 104.13 | 104.13 | 104.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08184 | 0.08184 | 0.08184 | 0.0 | 0.08 Output | 0.00016508 | 0.00016508 | 0.00016508 | 0.0 | 0.00 Modify | 0.3929 | 0.3929 | 0.3929 | 0.0 | 0.38 Other | | 0.0592 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168 ave 3168 max 3168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119008 ave 119008 max 119008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119008 Ave neighs/atom = 59.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90613413127, Press = 0.0462990329931948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -10445.075 -10445.075 -10520.45 -10520.45 291.71007 291.71007 28102.186 28102.186 -3400.7892 -3400.7892 343000 -10440.496 -10440.496 -10517.975 -10517.975 299.85272 299.85272 28029.964 28029.964 974.69654 974.69654 Loop time of 103.804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.834 hours/ns, 9.634 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 | 103.27 | 103.27 | 103.27 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081611 | 0.081611 | 0.081611 | 0.0 | 0.08 Output | 0.00016491 | 0.00016491 | 0.00016491 | 0.0 | 0.00 Modify | 0.39135 | 0.39135 | 0.39135 | 0.0 | 0.38 Other | | 0.05875 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118834 ave 118834 max 118834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118834 Ave neighs/atom = 59.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913690573573, Press = 0.126103508244843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -10440.496 -10440.496 -10517.975 -10517.975 299.85272 299.85272 28029.964 28029.964 974.69654 974.69654 344000 -10445.851 -10445.851 -10520.198 -10520.198 287.73081 287.73081 28033.697 28033.697 353.5348 353.5348 Loop time of 101.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.273 hours/ns, 9.825 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 | 101.26 | 101.26 | 101.26 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080634 | 0.080634 | 0.080634 | 0.0 | 0.08 Output | 0.00016511 | 0.00016511 | 0.00016511 | 0.0 | 0.00 Modify | 0.38247 | 0.38247 | 0.38247 | 0.0 | 0.38 Other | | 0.05802 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118984 ave 118984 max 118984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118984 Ave neighs/atom = 59.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917084303201, Press = 0.305666841203 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -10445.851 -10445.851 -10520.198 -10520.198 287.73081 287.73081 28033.697 28033.697 353.5348 353.5348 345000 -10442.253 -10442.253 -10517.846 -10517.846 292.55127 292.55127 28077.376 28077.376 -1799.043 -1799.043 Loop time of 104.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.988 hours/ns, 9.582 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 | 103.83 | 103.83 | 103.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08154 | 0.08154 | 0.08154 | 0.0 | 0.08 Output | 0.00016382 | 0.00016382 | 0.00016382 | 0.0 | 0.00 Modify | 0.39045 | 0.39045 | 0.39045 | 0.0 | 0.37 Other | | 0.0587 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923639473226, Press = 0.135965417289961 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -10442.253 -10442.253 -10517.846 -10517.846 292.55127 292.55127 28077.376 28077.376 -1799.043 -1799.043 346000 -10446.266 -10446.266 -10520.951 -10520.951 289.03814 289.03814 28007.657 28007.657 1782.4552 1782.4552 Loop time of 103.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.824 hours/ns, 9.637 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 | 103.24 | 103.24 | 103.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080962 | 0.080962 | 0.080962 | 0.0 | 0.08 Output | 0.00016438 | 0.00016438 | 0.00016438 | 0.0 | 0.00 Modify | 0.38956 | 0.38956 | 0.38956 | 0.0 | 0.38 Other | | 0.05917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3089 ave 3089 max 3089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118928 ave 118928 max 118928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118928 Ave neighs/atom = 59.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929809380417, Press = 0.0397221736707744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -10446.266 -10446.266 -10520.951 -10520.951 289.03814 289.03814 28007.657 28007.657 1782.4552 1782.4552 347000 -10441.703 -10441.703 -10518.898 -10518.898 298.75222 298.75222 28015.559 28015.559 1654.5522 1654.5522 Loop time of 102.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.560 hours/ns, 9.726 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 | 102.29 | 102.29 | 102.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079833 | 0.079833 | 0.079833 | 0.0 | 0.08 Output | 0.00016709 | 0.00016709 | 0.00016709 | 0.0 | 0.00 Modify | 0.38458 | 0.38458 | 0.38458 | 0.0 | 0.37 Other | | 0.05842 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119100 ave 119100 max 119100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119100 Ave neighs/atom = 59.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933320727159, Press = 0.46697545643 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -10441.703 -10441.703 -10518.898 -10518.898 298.75222 298.75222 28015.559 28015.559 1654.5522 1654.5522 348000 -10445.806 -10445.806 -10519.939 -10519.939 286.90546 286.90546 28071.196 28071.196 -1613.61 -1613.61 Loop time of 103.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.793 hours/ns, 9.647 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 | 103.13 | 103.13 | 103.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079528 | 0.079528 | 0.079528 | 0.0 | 0.08 Output | 0.00016712 | 0.00016712 | 0.00016712 | 0.0 | 0.00 Modify | 0.38677 | 0.38677 | 0.38677 | 0.0 | 0.37 Other | | 0.05852 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091 ave 3091 max 3091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118976 ave 118976 max 118976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118976 Ave neighs/atom = 59.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933633825441, Press = 0.167014973058625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -10445.806 -10445.806 -10519.939 -10519.939 286.90546 286.90546 28071.196 28071.196 -1613.61 -1613.61 349000 -10444.824 -10444.824 -10520.066 -10520.066 291.19286 291.19286 28028.681 28028.681 621.15616 621.15616 Loop time of 102.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.436 hours/ns, 9.769 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 | 101.85 | 101.85 | 101.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080435 | 0.080435 | 0.080435 | 0.0 | 0.08 Output | 0.00016442 | 0.00016442 | 0.00016442 | 0.0 | 0.00 Modify | 0.38278 | 0.38278 | 0.38278 | 0.0 | 0.37 Other | | 0.05845 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118854 ave 118854 max 118854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118854 Ave neighs/atom = 59.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941052287589, Press = 0.118855296193972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -10444.824 -10444.824 -10520.066 -10520.066 291.19286 291.19286 28028.681 28028.681 621.15616 621.15616 350000 -10442.544 -10442.544 -10518.585 -10518.585 294.28735 294.28735 28034.261 28034.261 642.1404 642.1404 Loop time of 105.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.440 hours/ns, 9.435 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 | 105.44 | 105.44 | 105.44 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081711 | 0.081711 | 0.081711 | 0.0 | 0.08 Output | 0.0001648 | 0.0001648 | 0.0001648 | 0.0 | 0.00 Modify | 0.39915 | 0.39915 | 0.39915 | 0.0 | 0.38 Other | | 0.05949 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119006 ave 119006 max 119006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119006 Ave neighs/atom = 59.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944814171241, Press = 0.310909962377101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -10442.544 -10442.544 -10518.585 -10518.585 294.28735 294.28735 28034.261 28034.261 642.1404 642.1404 351000 -10445.82 -10445.82 -10521.23 -10521.23 291.84591 291.84591 28075.118 28075.118 -1923.6138 -1923.6138 Loop time of 104.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.953 hours/ns, 9.594 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 | 103.69 | 103.69 | 103.69 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083003 | 0.083003 | 0.083003 | 0.0 | 0.08 Output | 0.0001633 | 0.0001633 | 0.0001633 | 0.0 | 0.00 Modify | 0.39495 | 0.39495 | 0.39495 | 0.0 | 0.38 Other | | 0.05873 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3174 ave 3174 max 3174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119110 ave 119110 max 119110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119110 Ave neighs/atom = 59.555 Neighbor list builds = 0 Dangerous builds = 0 28041.5590249106 LAMMPS calculation completed