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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6291336593 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_087820130586_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47175.629 47175.629 3430.9035 3430.9035 1000 -13849.002 -13849.002 -14003.684 -14003.684 299.24183 299.24183 48019.328 48019.328 -2367.7392 -2367.7392 Loop time of 214.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.661 hours/ns, 4.656 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.76 | 213.76 | 213.76 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.07 Output | 0.0002432 | 0.0002432 | 0.0002432 | 0.0 | 0.00 Modify | 0.75587 | 0.75587 | 0.75587 | 0.0 | 0.35 Other | | 0.1039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13849.002 -13849.002 -14003.684 -14003.684 299.24183 299.24183 48019.328 48019.328 -2367.7392 -2367.7392 2000 -13859.305 -13859.305 -14012.236 -14012.236 295.85458 295.85458 47901.143 47901.143 142.62912 142.62912 Loop time of 202.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.206 hours/ns, 4.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.45 | 201.45 | 201.45 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.07 Output | 0.00023429 | 0.00023429 | 0.00023429 | 0.0 | 0.00 Modify | 0.65267 | 0.65267 | 0.65267 | 0.0 | 0.32 Other | | 0.09659 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310910 ave 310910 max 310910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310910 Ave neighs/atom = 77.7275 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 = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13859.305 -13859.305 -14012.236 -14012.236 295.85458 295.85458 47901.143 47901.143 142.62912 142.62912 3000 -13856.435 -13856.435 -14011.373 -14011.373 299.73786 299.73786 47942.165 47942.165 -746.16494 -746.16494 Loop time of 213.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.409 hours/ns, 4.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.94 | 212.94 | 212.94 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.07 Output | 0.00022901 | 0.00022901 | 0.00022901 | 0.0 | 0.00 Modify | 0.68476 | 0.68476 | 0.68476 | 0.0 | 0.32 Other | | 0.09574 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311262 ave 311262 max 311262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311262 Ave neighs/atom = 77.8155 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 = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13856.435 -13856.435 -14011.373 -14011.373 299.73786 299.73786 47942.165 47942.165 -746.16494 -746.16494 4000 -13856.343 -13856.343 -14007.995 -14007.995 293.38063 293.38063 47939.837 47939.837 -455.49647 -455.49647 Loop time of 235.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.278 hours/ns, 4.255 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.91 | 233.91 | 233.91 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.07 Output | 0.00027099 | 0.00027099 | 0.00027099 | 0.0 | 0.00 Modify | 0.81538 | 0.81538 | 0.81538 | 0.0 | 0.35 Other | | 0.1055 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311158 ave 311158 max 311158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311158 Ave neighs/atom = 77.7895 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 = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13856.343 -13856.343 -14007.995 -14007.995 293.38063 293.38063 47939.837 47939.837 -455.49647 -455.49647 5000 -13859.978 -13859.978 -14007.154 -14007.154 284.72245 284.72245 47898.374 47898.374 826.36691 826.36691 Loop time of 234.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.260 hours/ns, 4.256 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 | 233.86 | 233.86 | 233.86 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.07 Output | 0.00023184 | 0.00023184 | 0.00023184 | 0.0 | 0.00 Modify | 0.80291 | 0.80291 | 0.80291 | 0.0 | 0.34 Other | | 0.1061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311112 ave 311112 max 311112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311112 Ave neighs/atom = 77.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.810508993578, Press = 334.948807494553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13859.978 -13859.978 -14007.154 -14007.154 284.72245 284.72245 47898.374 47898.374 826.36691 826.36691 6000 -13853.348 -13853.348 -14008.924 -14008.924 300.97202 300.97202 47960.439 47960.439 -939.92875 -939.92875 Loop time of 233.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.370 ns/day, 64.930 hours/ns, 4.278 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 | 232.65 | 232.65 | 232.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16484 | 0.16484 | 0.16484 | 0.0 | 0.07 Output | 0.00018991 | 0.00018991 | 0.00018991 | 0.0 | 0.00 Modify | 0.82482 | 0.82482 | 0.82482 | 0.0 | 0.35 Other | | 0.1046 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311282 ave 311282 max 311282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311282 Ave neighs/atom = 77.8205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.542087642, Press = -15.9123609654773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13853.348 -13853.348 -14008.924 -14008.924 300.97202 300.97202 47960.439 47960.439 -939.92875 -939.92875 7000 -13859.988 -13859.988 -14009.647 -14009.647 289.52612 289.52612 47858.292 47858.292 1789.3878 1789.3878 Loop time of 222.829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.897 hours/ns, 4.488 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 | 221.8 | 221.8 | 221.8 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.07 Output | 0.00018628 | 0.00018628 | 0.00018628 | 0.0 | 0.00 Modify | 0.76794 | 0.76794 | 0.76794 | 0.0 | 0.34 Other | | 0.1005 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311234 ave 311234 max 311234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311234 Ave neighs/atom = 77.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973491998696, Press = 30.9872764708818 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13859.988 -13859.988 -14009.647 -14009.647 289.52612 289.52612 47858.292 47858.292 1789.3878 1789.3878 8000 -13858.608 -13858.608 -14007.995 -14007.995 289.0005 289.0005 47971.786 47971.786 -1397.5408 -1397.5408 Loop time of 207.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.607 hours/ns, 4.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.44 | 206.44 | 206.44 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.07 Output | 0.00019013 | 0.00019013 | 0.00019013 | 0.0 | 0.00 Modify | 0.69512 | 0.69512 | 0.69512 | 0.0 | 0.34 Other | | 0.09521 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311362 ave 311362 max 311362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311362 Ave neighs/atom = 77.8405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062142294754, Press = -12.2121170408089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13858.608 -13858.608 -14007.995 -14007.995 289.0005 289.0005 47971.786 47971.786 -1397.5408 -1397.5408 9000 -13855.399 -13855.399 -14005.368 -14005.368 290.12677 290.12677 47901.193 47901.193 1019.3201 1019.3201 Loop time of 209.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.241 hours/ns, 4.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.71 | 208.71 | 208.71 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15082 | 0.15082 | 0.15082 | 0.0 | 0.07 Output | 0.00019531 | 0.00019531 | 0.00019531 | 0.0 | 0.00 Modify | 0.70748 | 0.70748 | 0.70748 | 0.0 | 0.34 Other | | 0.09587 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311002 ave 311002 max 311002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311002 Ave neighs/atom = 77.7505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743707703251, Press = 11.5909773835031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13855.399 -13855.399 -14005.368 -14005.368 290.12677 290.12677 47901.193 47901.193 1019.3201 1019.3201 10000 -13858.393 -13858.393 -14007.834 -14007.834 289.10442 289.10442 47922.369 47922.369 94.849136 94.849136 Loop time of 202.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.324 hours/ns, 4.932 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.85 | 201.85 | 201.85 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.07 Output | 0.00024196 | 0.00024196 | 0.00024196 | 0.0 | 0.00 Modify | 0.67646 | 0.67646 | 0.67646 | 0.0 | 0.33 Other | | 0.09273 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311168 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911949299365, Press = -0.976276157609033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13858.393 -13858.393 -14007.834 -14007.834 289.10442 289.10442 47922.369 47922.369 94.849136 94.849136 11000 -13858.435 -13858.435 -14007.175 -14007.175 287.7478 287.7478 47929.488 47929.488 -88.880502 -88.880502 Loop time of 231.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.324 hours/ns, 4.318 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 | 230.49 | 230.49 | 230.49 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.07 Output | 0.00019247 | 0.00019247 | 0.00019247 | 0.0 | 0.00 Modify | 0.8126 | 0.8126 | 0.8126 | 0.0 | 0.35 Other | | 0.1033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311178 ave 311178 max 311178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311178 Ave neighs/atom = 77.7945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.23690621557, Press = 3.67587798032443 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13858.435 -13858.435 -14007.175 -14007.175 287.7478 287.7478 47929.488 47929.488 -88.880502 -88.880502 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36501 294.36501 47909.754 47909.754 638.54205 638.54205 Loop time of 213.904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.418 hours/ns, 4.675 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 | 212.91 | 212.91 | 212.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15482 | 0.15482 | 0.15482 | 0.0 | 0.07 Output | 0.00019236 | 0.00019236 | 0.00019236 | 0.0 | 0.00 Modify | 0.74285 | 0.74285 | 0.74285 | 0.0 | 0.35 Other | | 0.0984 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311196 ave 311196 max 311196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311196 Ave neighs/atom = 77.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033790824251, Press = -0.697373981630589 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36501 294.36501 47909.754 47909.754 638.54205 638.54205 13000 -13859.427 -13859.427 -14009.661 -14009.661 290.63892 290.63892 47968.388 47968.388 -1362.5354 -1362.5354 Loop time of 218.109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.586 hours/ns, 4.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.11 | 217.11 | 217.11 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1572 | 0.1572 | 0.1572 | 0.0 | 0.07 Output | 0.00019221 | 0.00019221 | 0.00019221 | 0.0 | 0.00 Modify | 0.74324 | 0.74324 | 0.74324 | 0.0 | 0.34 Other | | 0.0984 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311288 ave 311288 max 311288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311288 Ave neighs/atom = 77.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.98148476196, Press = 0.912919160773578 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13859.427 -13859.427 -14009.661 -14009.661 290.63892 290.63892 47968.388 47968.388 -1362.5354 -1362.5354 14000 -13856.539 -13856.539 -14006.478 -14006.478 290.06698 290.06698 47874.391 47874.391 1695.6811 1695.6811 Loop time of 212.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.069 hours/ns, 4.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.68 | 211.68 | 211.68 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.07 Output | 0.00045737 | 0.00045737 | 0.00045737 | 0.0 | 0.00 Modify | 0.72032 | 0.72032 | 0.72032 | 0.0 | 0.34 Other | | 0.09806 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311214 ave 311214 max 311214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311214 Ave neighs/atom = 77.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933663097182, Press = 3.07548769376024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13856.539 -13856.539 -14006.478 -14006.478 290.06698 290.06698 47874.391 47874.391 1695.6811 1695.6811 15000 -13861.262 -13861.262 -14010.727 -14010.727 289.15137 289.15137 47983.199 47983.199 -1953.9423 -1953.9423 Loop time of 204.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.808 hours/ns, 4.890 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.58 | 203.58 | 203.58 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.07 Output | 0.00019344 | 0.00019344 | 0.00019344 | 0.0 | 0.00 Modify | 0.68645 | 0.68645 | 0.68645 | 0.0 | 0.34 Other | | 0.0939 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311238 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768908314315, Press = -1.42628506824083 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13861.262 -13861.262 -14010.727 -14010.727 289.15137 289.15137 47983.199 47983.199 -1953.9423 -1953.9423 16000 -13851.671 -13851.671 -14004.725 -14004.725 296.09189 296.09189 47878.205 47878.205 1866.7601 1866.7601 Loop time of 199.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.554 hours/ns, 5.000 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.09 | 199.09 | 199.09 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14651 | 0.14651 | 0.14651 | 0.0 | 0.07 Output | 0.00022971 | 0.00022971 | 0.00022971 | 0.0 | 0.00 Modify | 0.66573 | 0.66573 | 0.66573 | 0.0 | 0.33 Other | | 0.09222 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311128 ave 311128 max 311128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311128 Ave neighs/atom = 77.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821330784753, Press = 3.36507489689892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13851.671 -13851.671 -14004.725 -14004.725 296.09189 296.09189 47878.205 47878.205 1866.7601 1866.7601 17000 -13858.225 -13858.225 -14010.164 -14010.164 293.93694 293.93694 47936.867 47936.867 -457.41296 -457.41296 Loop time of 200.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.649 hours/ns, 4.992 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.43 | 199.43 | 199.43 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.07 Output | 0.00019213 | 0.00019213 | 0.00019213 | 0.0 | 0.00 Modify | 0.66684 | 0.66684 | 0.66684 | 0.0 | 0.33 Other | | 0.0915 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311312 ave 311312 max 311312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311312 Ave neighs/atom = 77.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.992752557092, Press = -0.533679956129822 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13858.225 -13858.225 -14010.164 -14010.164 293.93694 293.93694 47936.867 47936.867 -457.41296 -457.41296 18000 -13850.564 -13850.564 -14004.805 -14004.805 298.38986 298.38986 47931.843 47931.843 281.97887 281.97887 Loop time of 200.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.665 hours/ns, 4.990 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.49 | 199.49 | 199.49 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.07 Output | 0.00019286 | 0.00019286 | 0.00019286 | 0.0 | 0.00 Modify | 0.6669 | 0.6669 | 0.6669 | 0.0 | 0.33 Other | | 0.0916 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311304 ave 311304 max 311304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311304 Ave neighs/atom = 77.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.074778966765, Press = 1.63931137823489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13850.564 -13850.564 -14004.805 -14004.805 298.38986 298.38986 47931.843 47931.843 281.97887 281.97887 19000 -13859.878 -13859.878 -14009.365 -14009.365 289.19265 289.19265 47946.551 47946.551 -678.89866 -678.89866 Loop time of 203.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.421 hours/ns, 4.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.19 | 202.19 | 202.19 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.07 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.68046 | 0.68046 | 0.68046 | 0.0 | 0.34 Other | | 0.0929 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311154 ave 311154 max 311154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311154 Ave neighs/atom = 77.7885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157514688049, Press = 0.76778943122594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13859.878 -13859.878 -14009.365 -14009.365 289.19265 289.19265 47946.551 47946.551 -678.89866 -678.89866 20000 -13853.18 -13853.18 -14006.116 -14006.116 295.86521 295.86521 47893.774 47893.774 1214.6157 1214.6157 Loop time of 199.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.542 hours/ns, 5.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.05 | 199.05 | 199.05 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14601 | 0.14601 | 0.14601 | 0.0 | 0.07 Output | 0.00023106 | 0.00023106 | 0.00023106 | 0.0 | 0.00 Modify | 0.66356 | 0.66356 | 0.66356 | 0.0 | 0.33 Other | | 0.09234 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311186 ave 311186 max 311186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311186 Ave neighs/atom = 77.7965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.207022094417, Press = 2.71648551701358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13853.18 -13853.18 -14006.116 -14006.116 295.86521 295.86521 47893.774 47893.774 1214.6157 1214.6157 21000 -13857.788 -13857.788 -14008.264 -14008.264 291.10687 291.10687 47966.473 47966.473 -1205.3744 -1205.3744 Loop time of 200.707 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.752 hours/ns, 4.982 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.8 | 199.8 | 199.8 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14635 | 0.14635 | 0.14635 | 0.0 | 0.07 Output | 0.00025967 | 0.00025967 | 0.00025967 | 0.0 | 0.00 Modify | 0.66554 | 0.66554 | 0.66554 | 0.0 | 0.33 Other | | 0.09297 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311158 ave 311158 max 311158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311158 Ave neighs/atom = 77.7895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.334169981706, Press = -1.74909311606451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13857.788 -13857.788 -14008.264 -14008.264 291.10687 291.10687 47966.473 47966.473 -1205.3744 -1205.3744 22000 -13853.266 -13853.266 -14007.248 -14007.248 297.88898 297.88898 47881.749 47881.749 1397.4432 1397.4432 Loop time of 211.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.819 hours/ns, 4.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.79 | 210.79 | 210.79 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.07 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.71149 | 0.71149 | 0.71149 | 0.0 | 0.34 Other | | 0.0962 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311184 ave 311184 max 311184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311184 Ave neighs/atom = 77.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359898364042, Press = 3.37658299334459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13853.266 -13853.266 -14007.248 -14007.248 297.88898 297.88898 47881.749 47881.749 1397.4432 1397.4432 23000 -13859.402 -13859.402 -14008.312 -14008.312 288.07566 288.07566 47940.854 47940.854 -508.44296 -508.44296 Loop time of 199.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.489 hours/ns, 5.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.86 | 198.86 | 198.86 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14533 | 0.14533 | 0.14533 | 0.0 | 0.07 Output | 0.00019077 | 0.00019077 | 0.00019077 | 0.0 | 0.00 Modify | 0.66216 | 0.66216 | 0.66216 | 0.0 | 0.33 Other | | 0.09356 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311262 ave 311262 max 311262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311262 Ave neighs/atom = 77.8155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40652767198, Press = -1.3776167061933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13859.402 -13859.402 -14008.312 -14008.312 288.07566 288.07566 47940.854 47940.854 -508.44296 -508.44296 24000 -13857 -13857 -14007.295 -14007.295 290.756 290.756 47896.724 47896.724 905.89411 905.89411 Loop time of 200.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.615 hours/ns, 4.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.31 | 199.31 | 199.31 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.07 Output | 0.00019214 | 0.00019214 | 0.00019214 | 0.0 | 0.00 Modify | 0.66474 | 0.66474 | 0.66474 | 0.0 | 0.33 Other | | 0.09197 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311190 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398550480206, Press = 1.4154914983061 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13857 -13857 -14007.295 -14007.295 290.756 290.756 47896.724 47896.724 905.89411 905.89411 25000 -13857.355 -13857.355 -14009.62 -14009.62 294.56752 294.56752 47929.876 47929.876 -255.55491 -255.55491 Loop time of 199.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.541 hours/ns, 5.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.04 | 199.04 | 199.04 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.07 Output | 0.00019263 | 0.00019263 | 0.00019263 | 0.0 | 0.00 Modify | 0.66392 | 0.66392 | 0.66392 | 0.0 | 0.33 Other | | 0.09245 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311200 ave 311200 max 311200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311200 Ave neighs/atom = 77.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.394711714044, Press = -0.258220144364164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13857.355 -13857.355 -14009.62 -14009.62 294.56752 294.56752 47929.876 47929.876 -255.55491 -255.55491 26000 -13859.999 -13859.999 -14008.805 -14008.805 287.87674 287.87674 47899.268 47899.268 616.98647 616.98647 Loop time of 200.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.663 hours/ns, 4.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.48 | 199.48 | 199.48 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14603 | 0.14603 | 0.14603 | 0.0 | 0.07 Output | 0.0001923 | 0.0001923 | 0.0001923 | 0.0 | 0.00 Modify | 0.66518 | 0.66518 | 0.66518 | 0.0 | 0.33 Other | | 0.09261 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311248 ave 311248 max 311248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311248 Ave neighs/atom = 77.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363523374626, Press = 1.38347964501316 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13859.999 -13859.999 -14008.805 -14008.805 287.87674 287.87674 47899.268 47899.268 616.98647 616.98647 27000 -13856.99 -13856.99 -14008.661 -14008.661 293.41737 293.41737 47939.138 47939.138 -449.22373 -449.22373 Loop time of 199.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.435 hours/ns, 5.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.67 | 198.67 | 198.67 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 0.07 Output | 0.00019077 | 0.00019077 | 0.00019077 | 0.0 | 0.00 Modify | 0.66314 | 0.66314 | 0.66314 | 0.0 | 0.33 Other | | 0.09343 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311218 ave 311218 max 311218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311218 Ave neighs/atom = 77.8045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353744014702, Press = -1.33137161861735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13856.99 -13856.99 -14008.661 -14008.661 293.41737 293.41737 47939.138 47939.138 -449.22373 -449.22373 28000 -13860.253 -13860.253 -14010.411 -14010.411 290.49099 290.49099 47889.841 47889.841 658.98427 658.98427 Loop time of 199.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.398 hours/ns, 5.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.53 | 198.53 | 198.53 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.07 Output | 0.00019869 | 0.00019869 | 0.00019869 | 0.0 | 0.00 Modify | 0.66268 | 0.66268 | 0.66268 | 0.0 | 0.33 Other | | 0.09434 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311150 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.7875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.268554655889, Press = 3.433169821899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13860.253 -13860.253 -14010.411 -14010.411 290.49099 290.49099 47889.841 47889.841 658.98427 658.98427 29000 -13856.695 -13856.695 -14006.256 -14006.256 289.33496 289.33496 47929.166 47929.166 23.950607 23.950607 Loop time of 199.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.413 hours/ns, 5.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.59 | 198.59 | 198.59 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 0.07 Output | 0.0001921 | 0.0001921 | 0.0001921 | 0.0 | 0.00 Modify | 0.66235 | 0.66235 | 0.66235 | 0.0 | 0.33 Other | | 0.09475 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311268 ave 311268 max 311268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311268 Ave neighs/atom = 77.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.228720262386, Press = -2.17184340225165 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13856.695 -13856.695 -14006.256 -14006.256 289.33496 289.33496 47929.166 47929.166 23.950607 23.950607 30000 -13857.146 -13857.146 -14008.113 -14008.113 292.05637 292.05637 47929.679 47929.679 -122.17279 -122.17279 Loop time of 199.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.474 hours/ns, 5.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.81 | 198.81 | 198.81 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.07 Output | 0.00023892 | 0.00023892 | 0.00023892 | 0.0 | 0.00 Modify | 0.66294 | 0.66294 | 0.66294 | 0.0 | 0.33 Other | | 0.09448 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311020 ave 311020 max 311020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311020 Ave neighs/atom = 77.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184101453773, Press = 2.3397327276008 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13857.146 -13857.146 -14008.113 -14008.113 292.05637 292.05637 47929.679 47929.679 -122.17279 -122.17279 31000 -13863.727 -13863.727 -14012.666 -14012.666 288.1329 288.1329 47896.001 47896.001 376.43792 376.43792 Loop time of 199.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.486 hours/ns, 5.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.85 | 198.85 | 198.85 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14253 | 0.14253 | 0.14253 | 0.0 | 0.07 Outpu | 0.0001918 | 0.0001918 | 0.0001918 | 0.0 | 0.00 Modify | 0.83304 | 0.83304 | 0.83304 | 0.0 | 0.37 Other | | 0.1063 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311460 ave 311460 max 311460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311460 Ave neighs/atom = 77.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22863595506, Press = 0.839727110485927 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13879.608 -13879.608 -14017.828 -14017.828 267.39577 267.39577 47852.47 47852.47 759.92398 759.92398 32000 -13876.702 -13876.702 -14015.739 -14015.739 268.97589 268.97589 47915.534 47915.534 -880.89242 -880.89242 Loop time of 233.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.971 hours/ns, 4.275 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 | 232.76 | 232.76 | 232.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.07 Output | 0.00019131 | 0.00019131 | 0.00019131 | 0.0 | 0.00 Modify | 0.86487 | 0.86487 | 0.86487 | 0.0 | 0.37 Other | | 0.1076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311414 ave 311414 max 311414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311414 Ave neighs/atom = 77.8535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237840903584, Press = 0.233942617692581 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13876.702 -13876.702 -14015.739 -14015.739 268.97589 268.97589 47915.534 47915.534 -880.89242 -880.89242 33000 -13881.064 -13881.064 -14020.424 -14020.424 269.60225 269.60225 47882.437 47882.437 -347.46031 -347.46031 Loop time of 222.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.705 hours/ns, 4.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.07 | 221.07 | 221.07 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15888 | 0.15888 | 0.15888 | 0.0 | 0.07 Output | 0.00019331 | 0.00019331 | 0.00019331 | 0.0 | 0.00 Modify | 0.80147 | 0.80147 | 0.80147 | 0.0 | 0.36 Other | | 0.104 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311338 ave 311338 max 311338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311338 Ave neighs/atom = 77.8345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20620259213, Press = 2.79095363918112 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13881.064 -13881.064 -14020.424 -14020.424 269.60225 269.60225 47882.437 47882.437 -347.46031 -347.46031 34000 -13876.352 -13876.352 -14018.953 -14018.953 275.87197 275.87197 47832.673 47832.673 1321.8287 1321.8287 Loop time of 222.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.682 hours/ns, 4.503 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.01 | 221.01 | 221.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15836 | 0.15836 | 0.15836 | 0.0 | 0.07 Output | 0.00026014 | 0.00026014 | 0.00026014 | 0.0 | 0.00 Modify | 0.78756 | 0.78756 | 0.78756 | 0.0 | 0.35 Other | | 0.1026 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311468 ave 311468 max 311468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311468 Ave neighs/atom = 77.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189269795958, Press = 1.30820831361991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: fulles: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13858.88 -13858.88 -14009.147 -14009.147 290.70077 290.70077 47925.009 47925.009 -126.09894 -126.09894 35000 -13852.758 -13852.758 -14006.17 -14006.17 296.78598 296.78598 47937.69 47937.69 -129.83627 -129.83627 Loop time of 234.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.154 hours/ns, 4.263 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 | 233.42 | 233.42 | 233.42 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16525 | 0.16525 | 0.16525 | 0.0 | 0.07 Output | 0.00025232 | 0.00025232 | 0.00025232 | 0.0 | 0.00 Modify | 0.86177 | 0.86177 | 0.86177 | 0.0 | 0.37 Other | | 0.11 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311228 ave 311228 max 311228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311228 Ave neighs/atom = 77.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156065554214, Press = -1.28732545323768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13852.758 -13852.758 -14006.17 -14006.17 296.78598 296.78598 47937.69 47937.69 -129.83627 -129.83627 36000 -13856.877 -13856.877 -14007.523 -14007.523 291.43451 291.43451 47910.709 47910.709 460.26278 460.26278 Loop time of 224.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.254 hours/ns, 4.462 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 | 223.06 | 223.06 | 223.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15981 | 0.15981 | 0.15981 | 0.0 | 0.07 Output | 0.00019253 | 0.00019253 | 0.00019253 | 0.0 | 0.00 Modify | 0.79059 | 0.79059 | 0.79059 | 0.0 | 0.35 Other | | 0.1032 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311120 ave 311120 max 311120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311120 Ave neighs/atom = 77.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.168191183664, Press = 1.63274170167031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13856.877 -13856.877 -14007.523 -14007.523 291.43451 291.43451 47910.709 47910.709 460.26278 460.26278 37000 -13857.421 -13857.421 -14007.45 -14007.45 290.24164 290.24164 47929.841 47929.841 -56.097991 -56.097991 Loop time of 216.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.002 hours/ns, 4.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.02 | 215.02 | 215.02 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.07 Output | 0.00019095 | 0.00019095 | 0.00019095 | 0.0 | 0.00 Modify | 0.73788 | 0.73788 | 0.73788 | 0.0 | 0.34 Other | | 0.1 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311226 ave 311226 max 311226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311226 Ave neighs/atom = 77.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.226544238096, Press = -0.281172338573664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13857.421 -13857.421 -14007.45 -14007.45 290.24164 290.24164 47929.841 47929.841 -56.097991 -56.097991 38000 -13851.765 -13851.765 -14006.618 -14006.618 299.57268 299.57268 47922.508 47922.508 352.11692 352.11692 Loop time of 204.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.696 hours/ns, 4.899 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.17 | 203.17 | 203.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.07 Output | 0.00023464 | 0.00023464 | 0.00023464 | 0.0 | 0.00 Modify | 0.68968 | 0.68968 | 0.68968 | 0.0 | 0.34 Other | | 0.09672 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311132 ave 311132 max 311132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311132 Ave neighs/atom = 77.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.264719106345, Press = 1.61831811267087 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13851.765 -13851.765 -14006.618 -14006.618 299.57268 299.57268 47922.508 47922.508 352.11692 352.11692 39000 -13856.237 -13856.237 -14008.36 -14008.36 294.2929 294.2929 47939.556 47939.556 -349.09989 -349.09989 Loop time of 212.237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.955 hours/ns, 4.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.26 | 211.26 | 211.26 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.07 Output | 0.000244 | 0.000244 | 0.000244 | 0.0 | 0.00 Modify | 0.72834 | 0.72834 | 0.72834 | 0.0 | 0.34 Other | | 0.09888 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311192 ave 311192 max 311192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311192 Ave neighs/atom = 77.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.2661061917, Press = -0.978702616605801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13856.237 -13856.237 -14008.36 -14008.36 294.2929 294.2929 47939.556 47939.556 -349.09989 -349.09989 40000 -13863.407 -13863.407 -14012.219 -14012.219 287.88818 287.88818 47908.264 47908.264 -86.594608 -86.594608 Loop time of 212.452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 59.015 hours/ns, 4.707 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.47 | 211.47 | 211.47 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.07 Output | 0.0001903 | 0.0001903 | 0.0001903 | 0.0 | 0.00 Modify | 0.73291 | 0.73291 | 0.73291 | 0.0 | 0.34 Other | | 0.1002 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311230 ave 311230 max 311230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311230 Ave neighs/atom = 77.8075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.236570862138, Press = 2.22383624456594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13863.407 -13863.407 -14012.219 -14012.219 287.88818 287.88818 47908.264 47908.264 -86.594608 -86.594608 41000 -13855.184 -13855.184 -14009.069 -14009.069 297.7003 297.7003 47931.769 47931.769 -208.08449 -208.08449 Loop time of 205.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.974 hours/ns, 4.876 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.17 | 204.17 | 204.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.07 Output | 0.00019282 | 0.00019282 | 0.00019282 | 0.0 | 0.00 Modify | 0.69247 | 0.69247 | 0.69247 | 0.0 | 0.34 Other | | 0.09919 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311142 ave 311142 max 311142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311142 Ave neighs/atom = 77.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201524320166, Press = -1.22199082199088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13855.184 -13855.184 -14009.069 -14009.069 297.7003 297.7003 47931.769 47931.769 -208.08449 -208.08449 42000 -13853.878 -13853.878 -14005.453 -14005.453 293.23095 293.23095 47941.079 47941.079 -98.147297 -98.147297 Loop time of 238.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.164 hours/ns, 4.198 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.07 | 237.07 | 237.07 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16828 | 0.16828 | 0.16828 | 0.0 | 0.07 Output | 0.0002414 | 0.0002414 | 0.0002414 | 0.0 | 0.00 Modify | 0.85035 | 0.85035 | 0.85035 | 0.0 | 0.36 Other | | 0.1064 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311232 ave 311232 max 311232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311232 Ave neighs/atom = 77.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.198215038389, Press = 1.17110367576023 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13853.878 -13853.878 -14005.453 -14005.453 293.23095 293.23095 47941.079 47941.079 -98.147297 -98.147297 43000 -13859.222 -13859.222 -14010.282 -14010.282 292.2372 292.2372 47915.156 47915.156 78.107207 78.107207 Loop time of 206.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.476 hours/ns, 4.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.96 | 205.96 | 205.96 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.07 Output | 0.00019718 | 0.00019718 | 0.00019718 | 0.0 | 0.00 Modify | 0.70663 | 0.70663 | 0.70663 | 0.0 | 0.34 Other | | 0.0974 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311224 ave 311224 max 311224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311224 Ave neighs/atom = 77.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206413529425, Press = -0.913934313685349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13859.222 -13859.222 -14010.282 -14010.282 292.2372 292.2372 47915.156 47915.156 78.107207 78.107207 44000 -13857.723 -13857.723 -14005.891 -14005.891 286.6418 286.6418 47925 47925 227.14753 227.14753 Loop time of 217.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.302 hours/ns, 4.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.07 | 216.07 | 216.07 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.07 Output | 0.00019478 | 0.00019478 | 0.00019478 | 0.0 | 0.00 Modify | 0.76029 | 0.76029 | 0.76029 | 0.0 | 0.35 Other | | 0.1016 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311252 ave 311252 max 311252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311252 Ave neighs/atom = 77.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206267174852, Press = 1.49951366498796 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13857.723 -13857.723 -14005.891 -14005.891 286.6418 286.6418 47925 47925 227.14753 227.14753 45000 -13861.468 -13861.468 -14010.902 -14010.902 289.08947 289.08947 47909.661 47909.661 147.238 147.238 Loop time of 231.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.444 hours/ns, 4.310 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 | 230.85 | 230.85 | 230.85 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16688 | 0.16688 | 0.16688 | 0.0 | 0.07 Output | 0.00029246 | 0.00029246 | 0.00029246 | 0.0 | 0.00 Modify | 0.86705 | 0.86705 | 0.86705 | 0.0 | 0.37 Other | | 0.1084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311234 ave 311234 max 311234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311234 Ave neighs/atom = 77.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.132512498983, Press = -0.561096824254039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13861.468 -13861.468 -14010.902 -14010.902 289.08947 289.08947 47909.661 47909.661 147.238 147.238 46000 -13858.607 -13858.607 -14010.125 -14010.125 293.12295 293.12295 47928.595 47928.595 -265.12848 -265.12848 Loop time of 234.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.149 hours/ns, 4.264 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 | 233.43 | 233.43 | 233.43 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.07 Output | 0.00025041 | 0.00025041 | 0.00025041 | 0.0 | 0.00 Modify | 0.83702 | 0.83702 | 0.83702 | 0.0 | 0.36 Other | | 0.1058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311222 ave 311222 max 311222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311222 Ave neighs/atom = 77.8055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.139941116247, Press = 0.608210940162508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13858.607 -13858.607 -14010.125 -14010.125 293.12295 293.12295 47928.595 47928.595 -265.12848 -265.12848 47000 -13857.133 -13857.133 -14009.38 -14009.38 294.53244 294.53244 47916.409 47916.409 239.03176 239.03176 Loop time of 225.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.519 hours/ns, 4.443 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.02 | 224.02 | 224.02 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15698 | 0.15698 | 0.15698 | 0.0 | 0.07 Output | 0.00019278 | 0.00019278 | 0.00019278 | 0.0 | 0.00 Modify | 0.78532 | 0.78532 | 0.78532 | 0.0 | 0.35 Other | | 0.103 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311196 ave 311196 max 311196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311196 Ave neighs/atom = 77.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.164530308985, Press = 0.337669497760505 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13857.133 -13857.133 -14009.38 -14009.38 294.53244 294.53244 47916.409 47916.409 239.03176 239.03176 48000 -13854.033 -13854.033 -14009.268 -14009.268 300.31257 300.31257 47937.378 47937.378 -393.11801 -393.11801 Loop time of 208.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.867 hours/ns, 4.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.36 | 207.36 | 207.36 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.07 Output | 0.00019287 | 0.00019287 | 0.00019287 | 0.0 | 0.00 Modify | 0.71836 | 0.71836 | 0.71836 | 0.0 | 0.34 Other | | 0.09848 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311244 ave 311244 max 311244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311244 Ave neighs/atom = 77.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.209513131631, Press = 0.255342263626541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13854.033 -13854.033 -14009.268 -14009.268 300.31257 300.31257 47937.378 47937.378 -393.11801 -393.11801 49000 -13856.325 -13856.325 -14007.824 -14007.824 293.08681 293.08681 47911.361 47911.361 432.98866 432.98866 Loop time of 215.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.731 hours/ns, 4.650 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 | 214.03 | 214.03 | 214.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.07 Output | 0.00020185 | 0.00020185 | 0.00020185 | 0.0 | 0.00 Modify | 0.7449 | 0.7449 | 0.7449 | 0.0 | 0.35 Other | | 0.1008 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311198 ave 311198 max 311198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311198 Ave neighs/atom = 77.7995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.217710081305, Press = 0.527932539182152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13856.325 -13856.325 -14007.824 -14007.824 293.08681 293.08681 47911.361 47911.361 432.98866 432.98866 50000 -13856.584 -13856.584 -14009.611 -14009.611 296.04223 296.04223 47952.259 47952.259 -897.88728 -897.88728 Loop time of 208.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.939 hours/ns, 4.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.62 | 207.62 | 207.62 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.152 | 0.152 | 0.152 | 0.0 | 0.07 Output | 0.00024134 | 0.00024134 | 0.00024134 | 0.0 | 0.00 Modify | 0.71099 | 0.71099 | 0.71099 | 0.0 | 0.34 Other | | 0.09711 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311190 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.247262859551, Press = -0.306404535166509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13856.584 -13856.584 -14009.611 -14009.611 296.04223 296.04223 47952.259 47952.259 -897.88728 -897.88728 51000 -13854.098 -13854.098 -14008.108 -14008.108 297.94449 297.94449 47885.627 47885.627 1243.3354 1243.3354 Loop time of 199.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.500 hours/ns, 5.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.89 | 198.89 | 198.89 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14567 | 0.14567 | 0.14567 | 0.0 | 0.07 Output | 0.00019327 | 0.00019327 | 0.00019327 | 0.0 | 0.00 Modify | 0.66913 | 0.66913 | 0.66913 | 0.0 | 0.33 Other | | 0.09363 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311242 ave 311242 max 311242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311242 Ave neighs/atom = 77.8105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.241176476558, Press = 1.05182803893627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13854.098 -13854.098 -14008.108 -14008.108 297.94449 297.94449 47885.627 47885.627 1243.3354 1243.3354 52000 -13856.417 -13856.417 -14009.66 -14009.66 296.4598 296.4598 47983.826 47983.826 -1762.1486 -1762.1486 Loop time of 211.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.837 hours/ns, 4.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.83 | 210.83 | 210.83 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15285 | 0.15285 | 0.15285 | 0.0 | 0.07 Output | 0.00053566 | 0.00053566 | 0.00053566 | 0.0 | 0.00 Modify | 0.7341 | 0.7341 | 0.7341 | 0.0 | 0.35 Other | | 0.09885 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311210 ave 311210 max 311210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311210 Ave neighs/atom = 77.8025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277788741178, Press = -0.713854565494711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13856.417 -13856.417 -14009.66 -14009.66 296.4598 296.4598 47983.826 47983.826 -1762.1486 -1762.1486 53000 -13855.122 -13855.122 -14006.968 -14006.968 293.75592 293.75592 47880.028 47880.028 1488.7816 1488.7816 Loop time of 200.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.558 hours/ns, 5.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.1 | 199.1 | 199.1 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 0.07 Output | 0.00023524 | 0.00023524 | 0.00023524 | 0.0 | 0.00 Modify | 0.67127 | 0.67127 | 0.67127 | 0.0 | 0.34 Other | | 0.09289 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311146 ave 311146 max 311146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311146 Ave neighs/atom = 77.7865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.271719518282, Press = 1.09857629372753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13855.122 -13855.122 -14006.968 -14006.968 293.75592 293.75592 47880.028 47880.028 1488.7816 1488.7816 54000 -13859.153 -13859.153 -14008.626 -14008.626 289.16715 289.16715 47936.249 47936.249 -382.92339 -382.92339 Loop time of 199.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.511 hours/ns, 5.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.93 | 198.93 | 198.93 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14491 | 0.14491 | 0.14491 | 0.0 | 0.07 Output | 0.00018656 | 0.00018656 | 0.00018656 | 0.0 | 0.00 Modify | 0.66936 | 0.66936 | 0.66936 | 0.0 | 0.33 Other | | 0.09411 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311244 ave 311244 max 311244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311244 Ave neighs/atom = 77.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277768554643, Press = -0.279764388746658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13859.153 -13859.153 -14008.626 -14008.626 289.16715 289.16715 47936.249 47936.249 -382.92339 -382.92339 55000 -13854.316 -13854.316 -14006.766 -14006.766 294.92477 294.92477 47944.47 47944.47 -260.95862 -260.95862 Loop time of 224.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.245 hours/ns, 4.463 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.01 | 223.01 | 223.01 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.07 Output | 0.00024458 | 0.00024458 | 0.00024458 | 0.0 | 0.00 Modify | 0.80594 | 0.80594 | 0.80594 | 0.0 | 0.36 Other | | 0.1061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287863624454, Press = 0.534142867210907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13854.316 -13854.316 -14006.766 -14006.766 294.92477 294.92477 47944.47 47944.47 -260.95862 -260.95862 56000 -13858.636 -13858.636 -14009.729 -14009.729 292.29899 292.29899 47900.941 47900.941 595.85759 595.85759 Loop time of 221.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.591 hours/ns, 4.510 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.68 | 220.68 | 220.68 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15851 | 0.15851 | 0.15851 | 0.0 | 0.07 Output | 0.00019514 | 0.00019514 | 0.00019514 | 0.0 | 0.00 Modify | 0.78587 | 0.78587 | 0.78587 | 0.0 | 0.35 Other | | 0.1051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311212 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.248677581323, Press = -0.237811428992703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13858.636 -13858.636 -14009.729 -14009.729 292.29899 292.29899 47900.941 47900.941 595.85759 595.85759 57000 -13857.85 -13857.85 -14009.644 -14009.644 293.65561 293.65561 47966.627 47966.627 -1327.4821 -1327.4821 Loop time of 234.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.036 hours/ns, 4.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.03 | 233.03 | 233.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16423 | 0.16423 | 0.16423 | 0.0 | 0.07 Output | 0.00021259 | 0.00021259 | 0.00021259 | 0.0 | 0.00 Modify | 0.83105 | 0.83105 | 0.83105 | 0.0 | 0.35 Other | | 0.1068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311264 ave 311264 max 311264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311264 Ave neighs/atom = 77.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.247386666185, Press = 0.79141090992261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13857.85 -13857.85 -14009.644 -14009.644 293.65561 293.65561 47966.627 47966.627 -1327.4821 -1327.4821 58000 -13859.998 -13859.998 -14010.082 -14010.082 290.347 290.347 47844.98 47844.98 2122.0636 2122.0636 Loop time of 212.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.978 hours/ns, 4.710 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 | 211.33 | 211.33 | 211.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.07 Output | 0.00019047 | 0.00019047 | 0.00019047 | 0.0 | 0.00 Modify | 0.73809 | 0.73809 | 0.73809 | 0.0 | 0.35 Other | | 0.1007 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311246 ave 311246 max 311246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311246 Ave neighs/atom = 77.8115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24567001238, Press = -1.14999508096876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13859.998 -13859.998 -14010.082 -14010.082 290.347 290.347 47844.98 47844.98 2122.0636 2122.0636 59000 -13853.723 -13853.723 -14004.014 -14004.014 290.74778 290.74778 47964.552 47964.552 -628.58459 -628.58459 Loop time of 225.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.611 hours/ns, 4.437 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.35 | 224.35 | 224.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.07 Output | 0.00019078 | 0.00019078 | 0.00019078 | 0.0 | 0.00 Modify | 0.78786 | 0.78786 | 0.78786 | 0.0 | 0.35 Other | | 0.1048 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311356 ave 311356 max 311356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311356 Ave neighs/atom = 77.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24854827788, Press = 0.931182068202904 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13853.723 -13853.723 -14004.014 -14004.014 290.74778 290.74778 47964.552 47964.552 -628.58459 -628.58459 60000 -13857.786 -13857.786 -14010.582 -14010.582 295.59521 295.59521 47903.428 47903.428 502.66217 502.66217 Loop time of 235.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.542 hours/ns, 4.238 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.84 | 234.84 | 234.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16526 | 0.16526 | 0.16526 | 0.0 | 0.07 Output | 0.00030675 | 0.00030675 | 0.00030675 | 0.0 | 0.00 Modify | 0.84085 | 0.84085 | 0.84085 | 0.0 | 0.36 Other | | 0.1074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311156 ave 311156 max 311156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311156 Ave neighs/atom = 77.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.241075198865, Press = -0.286472994302296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13857.786 -13857.786 -14010.582 -14010.582 295.59521 295.59521 47903.428 47903.428 502.66217 502.66217 61000 -13857.391 -13857.391 -14007.798 -14007.798 290.97253 290.97253 47940.252 47940.252 -372.17883 -372.17883 Loop time of 224.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.302 hours/ns, 4.459 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 | 223.23 | 223.23 | 223.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.07 Output | 0.00019307 | 0.00019307 | 0.00019307 | 0.0 | 0.00 Modify | 0.79449 | 0.79449 | 0.79449 | 0.0 | 0.35 Other | | 0.1032 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311330 ave 311330 max 311330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311330 Ave neighs/atom = 77.8325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.238598021301, Press = 0.993564026533828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13857.391 -13857.391 -14007.798 -14007.798 290.97253 290.97253 47940.252 47940.252 -372.17883 -372.17883 62000 -13856.015 -13856.015 -14007.677 -14007.677 293.40077 293.40077 47915.449 47915.449 352.5608 352.5608 Loop time of 221.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.459 hours/ns, 4.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.22 | 220.22 | 220.22 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15663 | 0.15663 | 0.15663 | 0.0 | 0.07 Output | 0.00019173 | 0.00019173 | 0.00019173 | 0.0 | 0.00 Modify | 0.76952 | 0.76952 | 0.76952 | 0.0 | 0.35 Other | | 0.1028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.200549735578, Press = -0.379788250404085 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13856.015 -13856.015 -14007.677 -14007.677 293.40077 293.40077 47915.449 47915.449 352.5608 352.5608 63000 -13860.543 -13860.543 -14011.177 -14011.177 291.41115 291.41115 47923.863 47923.863 -340.25832 -340.25832 Loop time of 203.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.566 hours/ns, 4.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.72 | 202.72 | 202.72 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.07 Output | 0.00019392 | 0.00019392 | 0.00019392 | 0.0 | 0.00 Modify | 0.68069 | 0.68069 | 0.68069 | 0.0 | 0.33 Other | | 0.09497 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311244 ave 311244 max 311244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311244 Ave neighs/atom = 77.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.196867974487, Press = 0.644789503439013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13860.543 -13860.543 -14011.177 -14011.177 291.41115 291.41115 47923.863 47923.863 -340.25832 -340.25832 64000 -13856.756 -13856.756 -14010.9 -14010.9 298.20218 298.20218 47933.9 47933.9 -482.58464 -482.58464 Loop time of 213.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.372 hours/ns, 4.679 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.75 | 212.75 | 212.75 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.07 Output | 0.00019195 | 0.00019195 | 0.00019195 | 0.0 | 0.00 Modify | 0.73751 | 0.73751 | 0.73751 | 0.0 | 0.35 Other | | 0.09997 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311268 ave 311268 max 311268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311268 Ave neighs/atom = 77.817 Neighbor list builds = 0 Dangerous builds = 0 47924.6930239832 LAMMPS calculation completed