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: 47175.6294254851 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_849011491644_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 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 3430.895 3430.895 1000 -13849.002 -13849.002 -14003.684 -14003.684 299.24183 299.24183 48019.328 48019.328 -2367.7399 -2367.7399 Loop time of 165.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.522 ns/day, 45.955 hours/ns, 6.045 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 | 164.52 | 164.52 | 164.52 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.09 Output | 0.00029552 | 0.00029552 | 0.00029552 | 0.0 | 0.00 Modify | 0.67126 | 0.67126 | 0.67126 | 0.0 | 0.41 Other | | 0.09845 | | | 0.06 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: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 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 -2367.7399 -2367.7399 2000 -13859.305 -13859.305 -14012.236 -14012.236 295.85458 295.85458 47901.143 47901.143 142.62939 142.62939 Loop time of 177.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.486 ns/day, 49.422 hours/ns, 5.620 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 | 177.04 | 177.04 | 177.04 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14283 | 0.14283 | 0.14283 | 0.0 | 0.08 Output | 0.00023482 | 0.00023482 | 0.00023482 | 0.0 | 0.00 Modify | 0.64184 | 0.64184 | 0.64184 | 0.0 | 0.36 Other | | 0.0975 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247532 ave 247532 max 247532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247532 Ave neighs/atom = 61.883 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 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 47901.143 142.62939 142.62939 3000 -13856.435 -13856.435 -14011.373 -14011.373 299.73786 299.73786 47942.165 47942.165 -746.16519 -746.16519 Loop time of 204.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.818 hours/ns, 4.889 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 | 203.5 | 203.5 | 203.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 0.08 Output | 0.00024017 | 0.00024017 | 0.00024017 | 0.0 | 0.00 Modify | 0.77779 | 0.77779 | 0.77779 | 0.0 | 0.38 Other | | 0.1049 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248608 ave 248608 max 248608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248608 Ave neighs/atom = 62.152 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 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 -746.16519 -746.16519 4000 -13856.343 -13856.343 -14007.995 -14007.995 293.38063 293.38063 47939.837 47939.837 -455.49601 -455.49601 Loop time of 209.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.267 hours/ns, 4.767 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 | 208.68 | 208.68 | 208.68 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16498 | 0.16498 | 0.16498 | 0.0 | 0.08 Output | 0.00023765 | 0.00023765 | 0.00023765 | 0.0 | 0.00 Modify | 0.81385 | 0.81385 | 0.81385 | 0.0 | 0.39 Other | | 0.107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248122 ave 248122 max 248122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248122 Ave neighs/atom = 62.0305 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 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 -455.49601 -455.49601 5000 -13859.978 -13859.978 -14007.154 -14007.154 284.72245 284.72245 47898.374 47898.374 826.36653 826.36653 Loop time of 209.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.260 hours/ns, 4.768 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 | 208.64 | 208.64 | 208.64 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.08 Output | 0.00019337 | 0.00019337 | 0.00019337 | 0.0 | 0.00 Modify | 0.82033 | 0.82033 | 0.82033 | 0.0 | 0.39 Other | | 0.1075 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248554 ave 248554 max 248554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248554 Ave neighs/atom = 62.1385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.810509246367, Press = 334.949100560885 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 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 47898.374 826.36653 826.36653 6000 -13853.348 -13853.348 -14008.924 -14008.924 300.97202 300.97202 47960.439 47960.439 -939.92844 -939.92844 Loop time of 211.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.648 hours/ns, 4.736 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.01 | 210.01 | 210.01 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16693 | 0.16693 | 0.16693 | 0.0 | 0.08 Output | 0.00019266 | 0.00019266 | 0.00019266 | 0.0 | 0.00 Modify | 0.8456 | 0.8456 | 0.8456 | 0.0 | 0.40 Other | | 0.1066 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248894 ave 248894 max 248894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248894 Ave neighs/atom = 62.2235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.542087619751, Press = -15.9123620128242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 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 -939.92844 -939.92844 7000 -13859.988 -13859.988 -14009.647 -14009.647 289.52613 289.52613 47858.292 47858.292 1789.3865 1789.3865 Loop time of 203.113 on 1 procs1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.954 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 | 211.12 | 211.12 | 211.12 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.08 Output | 0.00019206 | 0.00019206 | 0.00019206 | 0.0 | 0.00 Modify | 0.8434 | 0.8434 | 0.8434 | 0.0 | 0.40 Other | | 0.1069 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247400 ave 247400 max 247400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247400 Ave neighs/atom = 61.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87630656446, Press = -26.4790358348808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81416 -231.81416 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75023 331.75023 47955.387 47955.387 1691.3748 1691.3748 Loop time of 212.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.949 hours/ns, 4.712 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 | 211.1 | 211.1 | 211.1 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.08 Output | 0.00019221 | 0.00019221 | 0.00019221 | 0.0 | 0.00 Modify | 0.84754 | 0.84754 | 0.84754 | 0.0 | 0.40 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: 247956 ave 247956 max 247956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247956 Ave neighs/atom = 61.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049686828, Press = -18.5966504005131 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75023 331.75023 47955.387 47955.387 1691.3748 1691.3748 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50653 332.50653 47938.847 47938.847 2704.9851 2704.9851 Loop time of 212.671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.075 hours/ns, 4.702 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 | 211.55 | 211.55 | 211.55 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.08 Output | 0.00025198 | 0.00025198 | 0.00025198 | 0.0 | 0.00 Modify | 0.85139 | 0.85139 | 0.85139 | 0.0 | 0.40 Other | | 0.107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249092 ave 249092 max 249092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249092 Ave neighs/atom = 62.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377253029627, Press = 7.67461295804806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50653 332.50653 47938.847 47938.847 2704.9851 2704.9851 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.07042 138.07042 Loop time of 212.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.091 hours/ns, 4.701 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 | 211.61 | 211.61 | 211.61 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.08 Output | 0.00024876 | 0.00024876 | 0.00024876 | 0.0 | 0.00 Modify | 0.846 | 0.846 | 0.846 | 0.0 | 0.40 Other | | 0.1071 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249336 ave 249336 max 249336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249336 Ave neighs/atom = 62.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646983233734, Press = 7.04274029091283 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.07042 138.07042 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47804 332.47804 48040.925 48040.925 -551.23967 -551.23967 Loop time of 210.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.474 hours/ns, 4.750 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.4 | 209.4 | 209.4 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.08 Output | 0.00021477 | 0.00021477 | 0.00021477 | 0.0 | 0.00 Modify | 0.83536 | 0.83536 | 0.83536 | 0.0 | 0.40 Other | | 0.1063 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248256 ave 248256 max 248256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248256 Ave neighs/atom = 62.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418373130845, Press = 5.08556599330429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47804 332.47804 48040.925 48040.925 -551.23967 -551.23967 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77503 323.77503 48042.77 48042.77 -781.88941 -781.88941 Loop time of 211.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.612 hours/ns, 4.739 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.9 | 209.9 | 209.9 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.08 Output | 0.00018979 | 0.00018979 | 0.00018979 | 0.0 | 0.00 Modify | 0.83865 | 0.83865 | 0.83865 | 0.0 | 0.40 Other | | 0.1074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247950 ave 247950 max 247950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247950 Ave neighs/atom = 61.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326125547228, Press = 0.621019463657883 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77503 323.77503 48042.77 48042.77 -781.88941 -781.88941 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.2807 332.2807 48058.408 48058.408 -1112.561 -1112.561 Loop time of 211.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.678 hours/ns, 4.734 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 | 210.13 | 210.13 | 210.13 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.08 Output | 0.00019057 | 0.00019057 | 0.00019057 | 0.0 | 0.00 Modify | 0.84106 | 0.84106 | 0.84106 | 0.0 | 0.40 Other | | 0.1072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247864 ave 247864 max 247864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247864 Ave neighs/atom = 61.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201627754474, Press = -4.86001411537687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.2807 332.2807 48058.408 48058.408 -1112.561 -1112.561 14000 -13815.126 -13815.126 -13986.631 -13986.631 331.78863 331.78863 47990.606 47990.606 1019.6094 1019.6094 Loop time of 210.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.509 hours/ns, 4.748 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 | 209.52 | 209.52 | 209.52 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.08 Output | 0.00029961 | 0.00029961 | 0.00029961 | 0.0 | 0.00 Modify | 0.84068 | 0.84068 | 0.84068 | 0.0 | 0.40 Other | | 0.1069 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247686 ave 247686 max 247686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247686 Ave neighs/atom = 61.9215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883092876612, Press = -5.27118447735711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.126 -13815.126 -13986.631 -13986.631 331.78863 331.78863 47990.606 47990.606 1019.6094 1019.6094 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.60882 329.60882 47947.635 47947.635 2091.2637 2091.2637 Loop time of 208.428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.897 hours/ns, 4.798 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.34 | 207.34 | 207.34 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.08 Output | 0.00019213 | 0.00019213 | 0.00019213 | 0.0 | 0.00 Modify | 0.82366 | 0.82366 | 0.82366 | 0.0 | 0.40 Other | | 0.1051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248534 ave 248534 max 248534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248534 Ave neighs/atom = 62.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945222673782, Press = -1.07041343673584 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.643 -13817.643 -13988.021 -13988.021 329.60882 329.60882 47947.635 47947.635 2091.2637 2091.2637 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10898 340.10898 47978.941 47978.941 881.33404 881.33404 Loop time of 204.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.853 hours/ns, 4.886 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.6 | 203.6 | 203.6 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.08 Output | 0.00019267 | 0.00019267 | 0.00019267 | 0.0 | 0.00 Modify | 0.80537 | 0.80537 | 0.80537 | 0.0 | 0.39 Other | | 0.1041 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248976 ave 248976 max 248976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248976 Ave neighs/atom = 62.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165279553874, Press = 3.03305522629437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.752 -13815.752 -13991.558 -13991.558 340.10898 340.10898 47978.941 47978.941 881.33404 881.33404 17000 -13811.871 -13811.871 -13984.857 -13984.857 334.65312 334.65312 48029.182 48029.182 203.61805 203.61805 Loop time of 181.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.372 hours/ns, 5.515 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 | 180.43 | 180.43 | 180.43 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14276 | 0.14276 | 0.14276 | 0.0 | 0.08 Output | 0.0001948 | 0.0001948 | 0.0001948 | 0.0 | 0.00 Modify | 0.67407 | 0.67407 | 0.67407 | 0.0 | 0.37 Other | | 0.0949 | | | 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: 248708 ave 248708 max 248708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248708 Ave neighs/atom = 62.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218420396935, Press = 3.24658377414519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.871 -13811.871 -13984.857 -13984.857 334.65312 334.65312 48029.182 48029.182 203.61805 203.61805 18000 -13816.814 -13816.814 -13989.719 -13989.719 334.49743 334.49743 48041.65 48041.65 -733.90755 -733.90755 Loop time of 211.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.630 hours/ns, 4.738 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.96 | 209.96 | 209.96 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16371 | 0.16371 | 0.16371 | 0.0 | 0.08 Output | 0.00019146 | 0.00019146 | 0.00019146 | 0.0 | 0.00 Modify | 0.84088 | 0.84088 | 0.84088 | 0.0 | 0.40 Other | | 0.1076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247938 ave 247938 max 247938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247938 Ave neighs/atom = 61.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202257303294, Press = 1.97451124127401 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13816.814 -13816.814 -13989.719 -13989.719 334.49743 334.49743 48041.65 48041.65 -733.90755 -733.90755 19000 -13817.376 -13817.376 -13987.726 -13987.726 329.55364 329.55364 48048.287 48048.287 -778.05393 -778.05393 Loop time of 210.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.578 hours/ns, 4.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.77 | 209.77 | 209.77 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.08 Output | 0.00019092 | 0.00019092 | 0.00019092 | 0.0 | 0.00 Modify | 0.83907 | 0.83907 | 0.83907 | 0.0 | 0.40 Other | | 0.1065 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247408 ave 247408 max 247408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247408 Ave neighs/atom = 61.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.167266262315, Press = -0.628089456178084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.376 -13817.376 -13987.726 -13987.726 329.55364 329.55364 48048.287 48048.287 -778.05393 -778.05393 20000 -13815.551 -13815.551 -13989.012 -13989.012 335.57313 335.57313 48038.933 48038.933 -459.92025 -459.92025 Loop time of 211.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.693 hours/ns, 4.733 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 | 210.18 | 210.18 | 210.18 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1637 | 0.1637 | 0.1637 | 0.0 | 0.08 Output | 0.00025044 | 0.00025044 | 0.00025044 | 0.0 | 0.00 Modify | 0.83912 | 0.83912 | 0.83912 | 0.0 | 0.40 Other | | 0.1076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247428 ave 247428 max 247428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247428 Ave neighs/atom = 61.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.089963231191, Press = -1.42097318599985 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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/mmin/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13835.307 -13835.307 -13998.321 -13998.321 315.36179 315.36179 48014.621 48014.621 -1172.5577 -1172.5577 21000 -13839.759 -13839.759 -13998.322 -13998.322 306.75057 306.75057 47911.844 47911.844 1729.3519 1729.3519 Loop time of 207.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.708 hours/ns, 4.814 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 | 206.65 | 206.65 | 206.65 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16496 | 0.16496 | 0.16496 | 0.0 | 0.08 Output | 0.00028643 | 0.00028643 | 0.00028643 | 0.0 | 0.00 Modify | 0.82643 | 0.82643 | 0.82643 | 0.0 | 0.40 Other | | 0.1051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247850 ave 247850 max 247850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247850 Ave neighs/atom = 61.9625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432538173015, Press = -1.88049062863133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13839.759 -13839.759 -13998.322 -13998.322 306.75057 306.75057 47911.844 47911.844 1729.3519 1729.3519 22000 -13833.865 -13833.865 -14000.926 -14000.926 323.19042 323.19042 47974.431 47974.431 -145.07399 -145.07399 Loop time of 199.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.534 hours/ns, 5.002 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 | 198.88 | 198.88 | 198.88 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15831 | 0.15831 | 0.15831 | 0.0 | 0.08 Output | 0.00019095 | 0.00019095 | 0.00019095 | 0.0 | 0.00 Modify | 0.77675 | 0.77675 | 0.77675 | 0.0 | 0.39 Other | | 0.1013 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249218 ave 249218 max 249218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249218 Ave neighs/atom = 62.3045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.314240973975, Press = 3.54797668097273 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13833.865 -13833.865 -14000.926 -14000.926 323.19042 323.19042 47974.431 47974.431 -145.07399 -145.07399 23000 -13837.576 -13837.576 -13998.586 -13998.586 311.48396 311.48396 48029.93 48029.93 -1657.7685 -1657.7685 Loop time of 194.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.095 hours/ns, 5.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.73 | 193.73 | 193.73 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15788 | 0.15788 | 0.15788 | 0.0 | 0.08 Output | 0.00019287 | 0.00019287 | 0.00019287 | 0.0 | 0.00 Modify | 0.75734 | 0.75734 | 0.75734 | 0.0 | 0.39 Other | | 0.1003 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247954 ave 247954 max 247954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247954 Ave neighs/atom = 61.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.27635078746, Press = -1.84281844283362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13837.576 -13837.576 -13998.586 -13998.586 311.48396 311.48396 48029.93 48029.93 -1657.7685 -1657.7685 24000 -13842.81 -13842.81 -14002.387 -14002.387 308.71224 308.71224 47913.384 47913.384 1193.1725 1193.1725 Loop time of 204.248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.736 hours/ns, 4.896 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.17 | 203.17 | 203.17 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.08 Output | 0.00019302 | 0.00019302 | 0.00019302 | 0.0 | 0.00 Modify | 0.80917 | 0.80917 | 0.80917 | 0.0 | 0.40 Other | | 0.1039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247562 ave 247562 max 247562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247562 Ave neighs/atom = 61.8905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264589549922, Press = -3.30532653942082 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13842.81 -13842.81 -14002.387 -14002.387 308.71224 308.71224 47913.384 47913.384 1193.1725 1193.1725 25000 -13835.792 -13835.792 -13996.613 -13996.613 311.11826 311.11826 47950.632 47950.632 645.73071 645.73071 Loop time of 185.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.466 ns/day, 51.465 hours/ns, 5.397 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 | 184.33 | 184.33 | 184.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15346 | 0.15346 | 0.15346 | 0.0 | 0.08 Output | 0.00020771 | 0.00020771 | 0.00020771 | 0.0 | 0.00 Modify | 0.69941 | 0.69941 | 0.69941 | 0.0 | 0.38 Other | | 0.09433 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248754 ave 248754 max 248754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248754 Ave neighs/atom = 62.1885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.15967453573, Press = 0.908139866357676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13835.792 -13835.792 -13996.613 -13996.613 311.11826 311.11826 47950.632 47950.632 645.73071 645.73071 26000 -13843.495 -13843.495 -14000.11 -14000.11 302.98188 302.98188 47993.887 47993.887 -938.84741 -938.84741 Loop time of 207.664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.684 hours/ns, 4.815 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 | 206.56 | 206.56 | 206.56 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.08 Output | 0.00025138 | 0.00025138 | 0.00025138 | 0.0 | 0.00 Modify | 0.82978 | 0.82978 | 0.82978 | 0.0 | 0.40 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: 248648 ave 248648 max 248648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248648 Ave neighs/atom = 62.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088087198841, Press = -0.508717220179638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13843.495 -13843.495 -14000.11 -14000.11 302.98188 302.98188 47993.887 47993.887 -938.84741 -938.84741 27000 -13837.407 -13837.407 -13998.954 -13998.954 312.52392 312.52392 47948.677 47948.677 554.07499 554.07499 Loop time of 193.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.865 hours/ns, 5.157 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.91 | 192.91 | 192.91 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15747 | 0.15747 | 0.15747 | 0.0 | 0.08 Output | 0.00029533 | 0.00029533 | 0.00029533 | 0.0 | 0.00 Modify | 0.74843 | 0.74843 | 0.74843 | 0.0 | 0.39 Other | | 0.09805 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247704 ave 247704 max 247704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247704 Ave neighs/atom = 61.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080021019327, Press = -2.74333894107759 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13837.407 -13837.407 -13998.954 -13998.954 312.52392 312.52392 47948.677 47948.677 554.07499 554.07499 28000 -13835.175 -13835.175 -14001.069 -14001.069 320.93362 320.93362 47971.322 47971.322 -197.04594 -197.04594 Loop time of 202.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.122 hours/ns, 4.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.98 | 200.98 | 200.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1605 | 0.1605 | 0.1605 | 0.0 | 0.08 Output | 0.0001909 | 0.0001909 | 0.0001909 | 0.0 | 0.00 Modify | 0.7935 | 0.7935 | 0.7935 | 0.0 | 0.39 Other | | 0.1004 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248708 ave 248708 max 248708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248708 Ave neighs/atom = 62.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.117849545332, Press = -0.200687479992376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13835.175 -13835.175 -14001.069 -14001.069 320.93362 320.93362 47971.322 47971.322 -197.04594 -197.04594 29000 -13833.54 -13833.54 -13999.174 -13999.174 320.42893 320.42893 48003.246 48003.246 -809.6789 -809.6789 Loop time of 197.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.777 hours/ns, 5.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.17 | 196.17 | 196.17 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15532 | 0.15532 | 0.15532 | 0.0 | 0.08 Output | 0.00019213 | 0.00019213 | 0.00019213 | 0.0 | 0.00 Modify | 0.77207 | 0.77207 | 0.77207 | 0.0 | 0.39 Other | | 0.1006 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248034 ave 248034 max 248034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248034 Ave neighs/atom = 62.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.149918729731, Press = -0.776290935005046 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13833.54 -13833.54 -13999.174 -13999.174 320.42893 320.42893 48003.246 48003.246 -809.6789 -809.6789 30000 -13841.814 -13841.814 -14004.314 -14004.314 314.36763 314.36763 47939.841 47939.841 237.45923 237.45923 Loop time of 208.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.055 hours/ns, 4.785 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.89 | 207.89 | 207.89 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 0.08 Output | 0.00019247 | 0.00019247 | 0.00019247 | 0.0 | 0.00 Modify | 0.83383 | 0.83383 | 0.83383 | 0.0 | 0.40 Other | | 0.1054 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247834 ave 247834 max 247834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247834 Ave neighs/atom = 61.9585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096673081864, Press = -1.1683569150815 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13841.814 -13841.814 -14004.314 -14004.314 314.36763 314.36763 47939.841 47939.841 237.45923 237.45923 31000 -13834.76 -13834.76 -13997.834 -13997.834 315.47781 315.47781 47956.814 47956.814 544.66744 544.66744 Loop time of 200.106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.585 hours/ns, 4.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg t time |%varavg| %total --------------------------------------------------------------- Pair | 188.12 | 188.12 | 188.12 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.08 Output | 0.00019452 | 0.00019452 | 0.00019452 | 0.0 | 0.00 Modify | 0.74217 | 0.74217 | 0.74217 | 0.0 | 0.39 Other | | 0.0992 | | | 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: 247978 ave 247978 max 247978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247978 Ave neighs/atom = 61.9945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470457353155, Press = 0.85596703812929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13897.12 -13897.12 -14027.53 -14027.53 252.28797 252.28797 47823.642 47823.642 139.72765 139.72765 32000 -13897.996 -13897.996 -14031.73 -14031.73 258.71737 258.71737 47833.345 47833.345 -455.27608 -455.27608 Loop time of 184.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.310 hours/ns, 5.414 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 | 183.75 | 183.75 | 183.75 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.08 Output | 0.00026814 | 0.00026814 | 0.00026814 | 0.0 | 0.00 Modify | 0.71814 | 0.71814 | 0.71814 | 0.0 | 0.39 Other | | 0.09707 | | | 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: 249008 ave 249008 max 249008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249008 Ave neighs/atom = 62.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391156049669, Press = 0.503321626314475 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13897.996 -13897.996 -14031.73 -14031.73 258.71737 258.71737 47833.345 47833.345 -455.27608 -455.27608 33000 -13901.313 -13901.313 -14030.789 -14030.789 250.47853 250.47853 47817.099 47817.099 104.42801 104.42801 Loop time of 206.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.349 hours/ns, 4.844 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 | 205.35 | 205.35 | 205.35 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16355 | 0.16355 | 0.16355 | 0.0 | 0.08 Output | 0.00019786 | 0.00019786 | 0.00019786 | 0.0 | 0.00 Modify | 0.83576 | 0.83576 | 0.83576 | 0.0 | 0.40 Other | | 0.1051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248322 ave 248322 max 248322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248322 Ave neighs/atom = 62.0805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36028115221, Press = 1.22582597654089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13901.313 -13901.313 -14030.789 -14030.789 250.47853 250.47853 47817.099 47817.099 104.42801 104.42801 34000 -13896.19 -13896.19 -14028.042 -14028.042 255.07556 255.07556 47802.734 47802.734 823.59452 823.59452 Loop time of 207.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.533 hours/ns, 4.828 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 | 206.02 | 206.02 | 206.02 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16388 | 0.16388 | 0.16388 | 0.0 | 0.08 Output | 0.00031665 | 0.00031665 | 0.00031665 | 0.0 | 0.00 Modify | 0.83279 | 0.83279 | 0.83279 | 0.0 | 0.40 Other | | 0.1059 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248822 ave 248822 max 248822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248822 Ave neighs/atom = 62.2055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.349032814035, Press = 1.70587321240551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rult info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13878.643 -13878.643 -14020.052 -14020.052 273.56638 273.56638 47822.546 47822.546 1459.8326 1459.8326 35000 -13879.449 -13879.449 -14020.924 -14020.924 273.69197 273.69197 47855.588 47855.588 365.87762 365.87762 Loop time of 208.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.823 hours/ns, 4.804 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.05 | 207.05 | 207.05 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16487 | 0.16487 | 0.16487 | 0.0 | 0.08 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.84208 | 0.84208 | 0.84208 | 0.0 | 0.40 Other | | 0.1078 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249196 ave 249196 max 249196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249196 Ave neighs/atom = 62.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823650224685, Press = 0.433993557202319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13879.449 -13879.449 -14020.924 -14020.924 273.69197 273.69197 47855.588 47855.588 365.87762 365.87762 36000 -13876.857 -13876.857 -14016.89 -14016.89 270.90458 270.90458 47897.978 47897.978 -508.42935 -508.42935 Loop time of 208.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 58.028 hours/ns, 4.787 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.78 | 207.78 | 207.78 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1662 | 0.1662 | 0.1662 | 0.0 | 0.08 Output | 0.00019239 | 0.00019239 | 0.00019239 | 0.0 | 0.00 Modify | 0.84566 | 0.84566 | 0.84566 | 0.0 | 0.40 Other | | 0.1079 | | | 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: 248702 ave 248702 max 248702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248702 Ave neighs/atom = 62.1755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806639368854, Press = 0.526447474628215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13876.857 -13876.857 -14016.89 -14016.89 270.90458 270.90458 47897.978 47897.978 -508.42935 -508.42935 37000 -13876.471 -13876.471 -14016.544 -14016.544 270.97983 270.97983 47890.614 47890.614 -214.02699 -214.02699 Loop time of 184.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.279 hours/ns, 5.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.64 | 183.64 | 183.64 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.08 Output | 0.0002476 | 0.0002476 | 0.0002476 | 0.0 | 0.00 Modify | 0.71388 | 0.71388 | 0.71388 | 0.0 | 0.39 Other | | 0.09821 | | | 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: 248238 ave 248238 max 248238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248238 Ave neighs/atom = 62.0595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873019862511, Press = 1.56635898646532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13876.471 -13876.471 -14016.544 -14016.544 270.97983 270.97983 47890.614 47890.614 -214.02699 -214.02699 38000 -13876.567 -13876.567 -14018.572 -14018.572 274.71921 274.71921 47861.495 47861.495 515.50315 515.50315 Loop time of 192.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.604 hours/ns, 5.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.96 | 191.96 | 191.96 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15755 | 0.15755 | 0.15755 | 0.0 | 0.08 Output | 0.00047542 | 0.00047542 | 0.00047542 | 0.0 | 0.00 Modify | 0.75841 | 0.75841 | 0.75841 | 0.0 | 0.39 Other | | 0.1015 | | | 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: 248288 ave 248288 max 248288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248288 Ave neighs/atom = 62.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893018577424, Press = 0.661407329578219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13876.567 -13876.567 -14018.572 -14018.572 274.71921 274.71921 47861.495 47861.495 515.50315 515.50315 39000 -13875.256 -13875.256 -14017.992 -14017.992 276.13101 276.13101 47905.909 47905.909 -780.73566 -780.73566 Loop time of 200.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.645 hours/ns, 4.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.26 | 199.26 | 199.26 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.08 Output | 0.0002364 | 0.0002364 | 0.0002364 | 0.0 | 0.00 Modify | 0.79587 | 0.79587 | 0.79587 | 0.0 | 0.40 Other | | 0.105 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248668 ave 248668 max 248668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248668 Ave neighs/atom = 62.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953157594966, Press = 1.016615097438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13875.256 -13875.256 -14017.992 -14017.992 276.13101 276.13101 47905.909 47905.909 -780.73566 -780.73566 40000 -13880.134 -13880.134 -14019.542 -14019.542 269.69368 269.69368 47841.444 47841.444 887.90907 887.90907 Loop time of 204.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.836 hours/ns, 4.887 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 | 203.52 | 203.52 | 203.52 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.08 Output | 0.00024872 | 0.00024872 | 0.00024872 | 0.0 | 0.00 Modify | 0.82432 | 0.82432 | 0.82432 | 0.0 | 0.40 Other | | 0.1054 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248222 ave 248222 max 248222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248222 Ave neighs/atom = 62.0555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96848914182, Press = 1.88681007969217 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13880.134 -13880.134 -14019.542 -14019.542 269.69368 269.69368 47841.444 47841.444 887.90907 887.90907 41000 -13875.934 -13875.934 -14019.637 -14019.637 278.00249 278.00249 47805.951 47805.951 1895.3814 1895.3814 Loop time of 207.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.596 hours/ns, 4.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.24 | 206.24 | 206.24 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.08 Output | 0.00019649 | 0.00019649 | 0.00019649 | 0.0 | 0.00 Modify | 0.83494 | 0.83494 | 0.83494 | 0.0 | 0.40 Other | | 0.1062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248806 ave 248806 max 248806 249668 max 249668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249668 Ave neighs/atom = 62.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.253990271191, Press = -0.293030529899379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13896.84 -13896.84 -14029.124 -14029.124 255.91236 255.91236 47805.786 47805.786 636.85448 636.85448 42000 -13901.627 -13901.627 -14029.805 -14029.805 247.96905 247.96905 47808.265 47808.265 334.42377 334.42377 Loop time of 199.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.334 hours/ns, 5.020 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.13 | 198.13 | 198.13 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15985 | 0.15985 | 0.15985 | 0.0 | 0.08 Output | 0.00019679 | 0.00019679 | 0.00019679 | 0.0 | 0.00 Modify | 0.804 | 0.804 | 0.804 | 0.0 | 0.40 Other | | 0.1037 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248702 ave 248702 max 248702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248702 Ave neighs/atom = 62.1755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.218096476576, Press = -0.311867387722696 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13901.627 -13901.627 -14029.805 -14029.805 247.96905 247.96905 47808.265 47808.265 334.42377 334.42377 43000 -13895.841 -13895.841 -14028.709 -14028.709 257.04072 257.04072 47825.837 47825.837 60.193632 60.193632 Loop time of 198.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.113 hours/ns, 5.040 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 | 197.36 | 197.36 | 197.36 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15817 | 0.15817 | 0.15817 | 0.0 | 0.08 Output | 0.00029954 | 0.00029954 | 0.00029954 | 0.0 | 0.00 Modify | 0.78839 | 0.78839 | 0.78839 | 0.0 | 0.40 Other | | 0.1022 | | | 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: 249082 ave 249082 max 249082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249082 Ave neighs/atom = 62.2705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191002980715, Press = -0.25950082363658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13895.841 -13895.841 -14028.709 -14028.709 257.04072 257.04072 47825.837 47825.837 60.193632 60.193632 44000 -13899.554 -13899.554 -14031.188 -14031.188 254.65383 254.65383 47843.414 47843.414 -728.05141 -728.05141 Loop time of 203.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.594 hours/ns, 4.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.65 | 202.65 | 202.65 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16285 | 0.16285 | 0.16285 | 0.0 | 0.08 Output | 0.00026719 | 0.00026719 | 0.00026719 | 0.0 | 0.00 Modify | 0.82085 | 0.82085 | 0.82085 | 0.0 | 0.40 Other | | 0.1044 | | | 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: 248902 ave 248902 max 248902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248902 Ave neighs/atom = 62.2255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154055957784, Press = -1.49260621051702 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13878.787 -14019.048 -14019.048 271.34456 271.34456 47843.136 47843.136 860.29401 860.29401 45000 -13875.186 -13875.186 -14017.082 -14017.082 274.50704 274.50704 47901.451 47901.451 -474.45783 -474.45783 Loop time of 200.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.667 hours/ns, 4.990 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.34 | 199.34 | 199.34 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.08 Output | 0.00019409 | 0.00019409 | 0.00019409 | 0.0 | 0.00 Modify | 0.79937 | 0.79937 | 0.79937 | 0.0 | 0.40 Other | | 0.1044 | | | 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: 248852 ave 248852 max 248852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248852 Ave neighs/atom = 62.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.10335660317, Press = 0.449720027602211 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13875.186 -13875.186 -14017.082 -14017.082 274.50704 274.50704 47901.451 47901.451 -474.45783 -474.45783 46000 -13878.642 -13878.642 -14021.381 -14021.381 276.1395 276.1395 47893.885 47893.885 -757.16034 -757.16034 Loop time of 191.289 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.136 hours/ns, 5.228 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.29 | 190.29 | 190.29 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.08 Output | 0.0002388 | 0.0002388 | 0.0002388 | 0.0 | 0.00 Modify | 0.74437 | 0.74437 | 0.74437 | 0.0 | 0.39 Other | | 0.1019 | | | 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: 248108 ave 248108 max 248108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248108 Ave neighs/atom = 62.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.115788904846, Press = 1.24558722506468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13878.642 -13878.642 -14021.381 -14021.381 276.1395 276.1395 47893.885 47893.885 -757.16034 -757.16034 47000 -13872.965 -13872.965 -14015.617 -14015.617 275.97004 275.97004 47823.442 47823.442 1928.952 1928.952 Loop time of 196.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.484 hours/ns, 5.098 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.11 | 195.11 | 195.11 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.08 Output | 0.00027194 | 0.00027194 | 0.00027194 | 0.0 | 0.00 Modify | 0.77565 | 0.77565 | 0.77565 | 0.0 | 0.40 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: 248164 ave 248164 max 248164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248164 Ave neighs/atom = 62.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.118247764919, Press = 1.19196371955691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13872.965 -13872.965 -14015.617 -14015.617 275.97004 275.97004 47823.442 47823.442 1928.952 1928.952 48000 -13876.216 -13876.216 -14017.029 -14017.029 272.41086 272.41086 47892.407 47892.407 -291.50323 -291.50323 Loop time of 208.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.958 hours/ns, 4.793 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 | 207.53 | 207.53 | 207.53 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.08 Output | 0.0002411 | 0.0002411 | 0.0002411 | 0.0 | 0.00 Modify | 0.8428 | 0.8428 | 0.8428 | 0.0 | 0.40 Other | | 0.1075 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249576 ave 249576 max 249576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249576 Ave neighs/atom = 62.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.108101325184, Press = -0.370311018806216 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13876.216 -13876.216 -14017.029 -14017.029 272.41086 272.41086 47892.407 47892.407 -291.50323 -291.50323 49000 -13882.525 -13882.525 -14021.044 -14021.044 267.97487 267.97487 47901.33 47901.33 -1006.4709 -1006.4709 Loop time of 204.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.778 hours/ns, 4.892 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 | 203.31 | 203.31 | 203.31 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 0.08 Output | 0.00023954 | 0.00023954 | 0.00023954 | 0.0 | 0.00 Modify | 0.82469 | 0.82469 | 0.82469 | 0.0 | 0.40 Other | | 0.1053 | | | 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: 248010 ave 248010 max 248010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248010 Ave neighs/atom = 62.0025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.096273235117, Press = 1.37707713431944 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13882.525 -13882.525 -14021.044 -14021.044 267.97487 267.97487 47901.33 47901.33 -1006.4709 -1006.4709 50000 -13876.02 -13876.02 -14017.004 -14017.004 272.7423 272.7423 47832.636 47832.636 1398.0189 1398.0189 Loop time of 193.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.814 hours/ns, 5.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.71 | 192.71 | 192.71 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.08 Output | 0.00019676 | 0.00019676 | 0.00019676 | 0.0 | 0.00 Modify | 0.76258 | 0.76258 | 0.76258 | 0.0 | 0.39 Other | | 0.1005 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248002 ave 248002 max 248002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248002 Ave neighs/atom = 62.0005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063691946254, Press = 0.895456562736634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13876.02 -13876.02 -14017.004 -14017.004 272.7423 272.7423 47832.636 47832.636 1398.0189 1398.0189 51000 -13878.737 -13878.737 -14018.735 -14018.735 270.83486 270.83486 47870.99 47870.99 107.77419 107.77419 Loop time of 178.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.660 hours/ns, 5.594 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 | 177.86 | 177.86 | 177.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 0.08 Output | 0.00025008 | 0.00025008 | 0.00025008 | 0.0 | 0.00 Modify | 0.67865 | 0.67865 | 0.67865 | 0.0 | 0.38 Other | | 0.09423 | | | 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: 249260 ave 249260 max 249260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249260 Ave neighs/atom = 62.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052626796386, Press = 0.609077120686989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13878.737 -13878.737 -14018.735 -14018.735 270.83486 270.83486 47870.99 47870.99 107.77419 107.77419 52000 -13875.716 -13875.716 -14017.995 -14017.995 275.24836 275.24836 47888.023 47888.023 -261.25893 -261.25893 Loop time of 192.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.557 hours/ns, 5.187 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.8 | 191.8 | 191.8 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.08 Output | 0.00019773 | 0.00019773 | 0.00019773 | 0.0 | 0.00 Modify | 0.75133 | 0.75133 | 0.75133 | 0.0 | 0.39 Other | | 0.09928 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248486 ave 248486 max 248486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248486 Ave neighs/atom = 62.1215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.070318181722, Press = 0.494361741151561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13875.716 -13875.716 -14017.995 -14017.995 275.24836 275.24836 47888.023 47888.023 -261.25893 -261.25893 53000 -13881.187 -13881.187 -14020.922 -14020.922 270.3261 270.3261 47887.155 47887.155 -702.00864 -702.00864 Loop time of 202.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.133 hours/ns, 4.949 timesteps/s 99.9% 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 | 201 | 201 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.08 Output | 0.0001933 | 0.0001933 | 0.0001933 | 0.0 | 0.00 Modify | 0.81165 | 0.81165 | 0.81165 | 0.0 | 0.40 Other | | 0.1054 | | | 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: 248402 ave 248402 max 248402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248402 Ave neighs/atom = 62.1005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.073709814304, Press = 0.633320237987234 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13881.187 -13881.187 -14020.922 -14020.922 270.3261 270.3261 47887.155 47887.155 -702.00864 -702.00864 54000 -13874.677 -13874.677 -14017.298 -14017.298 275.90975 275.90975 47873.992 47873.992 231.61297 231.61297 Loop time of 204.494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.804 hours/ns, 4.890 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.41 | 203.41 | 203.41 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16402 | 0.16402 | 0.16402 | 0.0 | 0.08 Output | 0.00019682 | 0.00019682 | 0.00019682 | 0.0 | 0.00 Modify | 0.81806 | 0.81806 | 0.81806 | 0.0 | 0.40 Other | | 0.1042 | | | 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: 248438 ave 248438 max 248438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248438 Ave neighs/atom = 62.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.054407491433, Press = 1.26580047502367 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13874.677 -13874.677 -14017.298 -14017.298 275.90975 275.90975 47873.992 47873.992 231.61297 231.61297 55000 -13881.403 -13881.403 -14022.29 -14022.29 272.55466 272.55466 47846.72 47846.72 425.17133 425.17133 Loop time of 206.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.411 hours/ns, 4.838 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 | 205.58 | 205.58 | 205.58 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16544 | 0.16544 | 0.16544 | 0.0 | 0.08 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.83128 | 0.83128 | 0.83128 | 0.0 | 0.40 Other | | 0.1072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248652 ave 248652 max 248652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248652 Ave neighs/atom = 62.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.031690142656, Press = 0.29983796917982 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13881.403 -13881.403 -14022.29 -14022.29 272.55466 272.55466 47846.72 47846.72 425.17133 425.17133 56000 -13877.528 -13877.528 -14017.799 -14017.799 271.36281 271.36281 47911.676 47911.676 -1000.9062 -1000.9062 Loop time of 200.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.669 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 | 199.34 | 199.34 | 199.34 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.08 Output | 0.0002431 | 0.0002431 | 0.0002431 | 0.0 | 0.00 Modify | 0.79993 | 0.79993 | 0.79993 | 0.0 | 0.40 Other | | 0.1038 | | | 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: 248756 ave 248756 max 248756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248756 Ave neighs/atom = 62.189 Neighbor list builds = 0 Dangerous builds = 0 47875.4774012234 LAMMPS calculation completed