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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0 0 0) to (40.499992 40.499992 40.499992) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499992 40.499992 40.499992) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.0845246695 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_262519520678_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13281.144 -13281.144 -13412 -13412 253.15 253.15 66430.085 66430.085 2104.0143 2104.0143 1000 -13141.987 -13141.987 -13283.643 -13283.643 274.04344 274.04344 67208.131 67208.131 -719.1535 -719.1535 Loop time of 177.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.184 hours/ns, 5.648 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.47 | 176.47 | 176.47 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 0.02 Output | 0.00019924 | 0.00019924 | 0.00019924 | 0.0 | 0.00 Modify | 0.46356 | 0.46356 | 0.46356 | 0.0 | 0.26 Other | | 0.09105 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13141.987 -13141.987 -13283.643 -13283.643 274.04344 274.04344 67208.131 67208.131 -719.1535 -719.1535 2000 -13152.223 -13152.223 -13280.885 -13280.885 248.90515 248.90515 67181.236 67181.236 -510.10028 -510.10028 Loop time of 104.491 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.025 hours/ns, 9.570 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.23 | 104.23 | 104.23 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.04 Output | 0.00010526 | 0.00010526 | 0.00010526 | 0.0 | 0.00 Modify | 0.20307 | 0.20307 | 0.20307 | 0.0 | 0.19 Other | | 0.01584 | | | 0.02 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: 323322 ave 323322 max 323322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323322 Ave neighs/atom = 80.8305 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13152.223 -13152.223 -13280.885 -13280.885 248.90515 248.90515 67181.236 67181.236 -510.10028 -510.10028 3000 -13146.553 -13146.553 -13279.116 -13279.116 256.45056 256.45056 67126.941 67126.941 261.30471 261.30471 Loop time of 93.8349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.065 hours/ns, 10.657 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.664 | 93.664 | 93.664 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 0.03 Output | 0.00011096 | 0.00011096 | 0.00011096 | 0.0 | 0.00 Modify | 0.12943 | 0.12943 | 0.12943 | 0.0 | 0.14 Other | | 0.01674 | | | 0.02 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: 323246 ave 323246 max 323246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323246 Ave neighs/atom = 80.8115 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 step, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13082.328 -13082.328 -13244.947 -13244.947 314.59767 314.59767 67346.931 67346.931 -271.70223 -271.70223 4000 -13086.602 -13086.602 -13251.071 -13251.071 318.17671 318.17671 67305.067 67305.067 0.22405953 0.22405953 Loop time of 89.1366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.760 hours/ns, 11.219 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.919 | 88.919 | 88.919 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02911 | 0.02911 | 0.02911 | 0.0 | 0.03 Output | 0.00041411 | 0.00041411 | 0.00041411 | 0.0 | 0.00 Modify | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.19 Other | | 0.02194 | | | 0.02 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: 323184 ave 323184 max 323184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323184 Ave neighs/atom = 80.796 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13086.602 -13086.602 -13251.071 -13251.071 318.17671 318.17671 67305.067 67305.067 0.22405953 0.22405953 5000 -13084.517 -13084.517 -13247.415 -13247.415 315.13602 315.13602 67261.457 67261.457 685.65821 685.65821 Loop time of 82.3273 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.869 hours/ns, 12.147 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.147 | 82.147 | 82.147 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 0.03 Output | 7.9198e-05 | 7.9198e-05 | 7.9198e-05 | 0.0 | 0.00 Modify | 0.1357 | 0.1357 | 0.1357 | 0.0 | 0.16 Other | | 0.01821 | | | 0.02 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: 323314 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 80.8285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.233019170534, Press = -111.636958671921 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13084.517 -13084.517 -13247.415 -13247.415 315.13602 315.13602 67261.457 67261.457 685.65821 685.65821 6000 -13083.944 -13083.944 -13246.881 -13246.881 315.21151 315.21151 67368.314 67368.314 -545.50264 -545.50264 Loop time of 85.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.648 hours/ns, 11.746 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.918 | 84.918 | 84.918 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039829 | 0.039829 | 0.039829 | 0.0 | 0.05 Output | 5.7848e-05 | 5.7848e-05 | 5.7848e-05 | 0.0 | 0.00 Modify | 0.15262 | 0.15262 | 0.15262 | 0.0 | 0.18 Other | | 0.02171 | | | 0.03 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: 323494 ave 323494 max 323494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323494 Ave neighs/atom = 80.8735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.516739646608, Press = -40.2788165595049 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13083.944 -13083.944 -13246.881 -13246.881 315.21151 315.21151 67368.314 67368.314 -545.50264 -545.50264 7000 -13088.731 -13088.731 -13247.504 -13247.504 307.15732 307.15732 67428.368 67428.368 -1359.1075 -1359.1075 Loop time of 77.6757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.577 hos/ns, 12.723 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.427 | 78.427 | 78.427 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023456 | 0.023456 | 0.023456 | 0.0 | 0.03 Output | 7.4139e-05 | 7.4139e-05 | 7.4139e-05 | 0.0 | 0.00 Modify | 0.13286 | 0.13286 | 0.13286 | 0.0 | 0.17 Other | | 0.01264 | | | 0.02 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: 323594 ave 323594 max 323594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323594 Ave neighs/atom = 80.8985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.051922984366, Press = 13.3582463766549 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13151.395 -13151.395 -13280.774 -13280.774 250.29306 250.29306 67043.737 67043.737 1076.1613 1076.1613 8000 -13146.964 -13146.964 -13279.842 -13279.842 257.06221 257.06221 67224.03 67224.03 -893.20355 -893.20355 Loop time of 78.4941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.804 hours/ns, 12.740 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.328 | 78.328 | 78.328 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023386 | 0.023386 | 0.023386 | 0.0 | 0.03 Output | 8.0972e-05 | 8.0972e-05 | 8.0972e-05 | 0.0 | 0.00 Modify | 0.13076 | 0.13076 | 0.13076 | 0.0 | 0.17 Other | | 0.01194 | | | 0.02 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: 323746 ave 323746 max 323746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323746 Ave neighs/atom = 80.9365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.084489788654, Press = 9.59729237034165 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13146.964 -13146.964 -13279.842 -13279.842 257.06221 257.06221 67224.03 67224.03 -893.20355 -893.20355 9000 -13146.656 -13146.656 -13279.082 -13279.082 256.18825 256.18825 67160.773 67160.773 -147.05245 -147.05245 Loop time of 78.6116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.837 hours/ns, 12.721 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.437 | 78.437 | 78.437 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 0.03 Output | 7.451e-05 | 7.451e-05 | 7.451e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.17 Other | | 0.01428 | | | 0.02 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: 323002 ave 323002 max 323002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323002 Ave neighs/atom = 80.7505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.021019295059, Press = -0.471051993539119 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13146.656 -13146.656 -13279.082 -13279.082 256.18825 256.18825 67160.773 67160.773 -147.05245 -147.05245 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 Loop time of 79.818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.172 hours/ns, 12.528 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.638 | 79.638 | 79.638 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024878 | 0.024878 | 0.024878 | 0.0 | 0.03 Output | 6.6144e-05 | 6.6144e-05 | 6.6144e-05 | 0.0 | 0.00 Modify | 0.14021 | 0.14021 | 0.14021 | 0.0 | 0.18 Other | | 0.01528 | | | 0.02 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: 323636 ave 323636 max 323636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323636 Ave neighs/atom = 80.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333749605007, Press = 2.08983916026858 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 Loop time of 79.5142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.087 hours/ns, 12.576 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.336 | 79.336 | 79.336 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 0.03 Output | 7.7716e-05 | 7.7716e-05 | 7.7716e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 0.17 Other | | 0.01481 | | | 0.02 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: 323476 ave 323476 max 323476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323476 Ave neighs/atom = 80.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.241118566681, Press = 1.64202862405918 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194674 86.194674 Loop time of 79.1274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.980 hours/ns, 12.638 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.955 | 78.955 | 78.955 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024007 | 0.024007 | 0.024007 | 0.0 | 0.03 Output | 6.0724e-05 | 6.0724e-05 | 6.0724e-05 | 0.0 | 0.00 Modify | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.17 Other | | 0.01355 | | | 0.02 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: 323274 ave 323274 max 323274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323274 Ave neighs/atom = 80.8185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239077856863, Press = 0.508348550746471 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194674 86.194674 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.7139 120.7139 Loop time of 79.7896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.164 hours/ns, 12.533 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.62 | 79.62 | 79.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 0.03 Output | 7.0112e-05 | 7.0112e-05 | 7.0112e-05 | 0.0 | 0.00 Modify | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.17 Other | | 0.0123 | | | 0.02 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: 323396 ave 323396 max 323396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323396 Ave neighs/atom = 80.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.323622719184, Press = 2.37312042377303 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.7139 120.7139 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 Loop time of 79.5661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.102 hours/ns, 12.568 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.379 | 79.379 | 79.379 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 0.03 Output | 0.00014819 | 0.00014819 | 0.00014819 | 0.0 | 0.00 Modify | 0.14521 | 0.14521 | 0.14521 | 0.0 | 0.18 Other | | 0.01615 | | | 0.02 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: 323420 ave 323420 max 323420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323420 Ave neighs/atom = 80.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401070456461, Press = 0.477388352808377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 Loop time of 76.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.289 hours/ns, 13.048 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.459 | 76.459 | 76.459 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 0.03 Output | 8.3025e-05 | 8.3025e-05 | 8.3025e-05 | 0.0 | 0.00 Modify | 0.14462 | 0.14462 | 0.14462 | 0.0 | 0.19 Other | | 0.01364 | | | 0.02 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: 323252 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.50301678578, Press = -1.74102701038354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97951 842.97951 Loop time of 74.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.794 hours/ns, 13.359 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.683 | 74.683 | 74.683 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024606 | 0.024606 | 0.024606 | 0.0 | 0.03 Output | 7.986e-05 | 7.986e-05 | 7.986e-05 | 0.0 | 0.00 Modify | 0.13607 | 0.13607 | 0.13607 | 0.0 | 0.18 Other | | 0.01529 | | | 0.02 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: 323538 ave 323538 max 323538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323538 Ave neighs/atom = 80.8845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468885658992, Press = 3.75517112961757 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97951 842.97951 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.926 -1064.926 Loop time of 74.6601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.739 hours/ns, 13.394 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.479 | 74.479 | 74.479 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024991 | 0.024991 | 0.024991 | 0.0 | 0.03 Output | 7.2115e-05 | 7.2115e-05 | 7.2115e-05 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.19 Other | | 0.01614 | | | 0.02 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: 323766 ave 323766 max 323766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323766 Ave neighs/atom = 80.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418081512643, Press = 1.05864011695874 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.926 -1064.926 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47134 254.47134 67131.751 67131.751 149.30933 149.30933 Loop time of 74.5948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.721 hours/ns, 13.406 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.413 | 74.413 | 74.413 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025202 | 0.025202 | 0.025202 | 0.0 | 0.03 Output | 0.00011994 | 0.00011994 | 0.00011994 | 0.0 | 0.00 Modify | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.19 Other | | 0.01616 | | | 0.02 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: 323098 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.271462044447, Press = -0.466144592844669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47134 254.47134 67131.751 67131.751 149.30933 149.30933 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64497 283.64497 Loop time of 74.5585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.711 hours/ns, 13.412 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.391 | 74.391 | 74.391 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023413 | 0.023413 | 0.023413 | 0.0 | 0.03 Output | 0.00029622 | 0.00029622 | 0.00029622 | 0.0 | 0.00 Modify | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.17 Other | | 0.01309 | | | 0.02 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: 323482 ave 323482 max 323482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323482 Ave neighs/atom = 80.8705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.251392987366, Press = 1.18533756692831 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64497 283.64497 20000 -13147.417 -13147.417 -13278.639 -13278.639 253.85815 253.85815 67181.246 67181.246 -363.0167 -363.0167 Loop time of 74.4928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.692 hours/ns, 13.424 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.33 | 74.33 | 74.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 0.03 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.12763 | 0.12763 | 0.12763 | 0.0 | 0.17 Other | | 0.01234 | | | 0.02 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: 323456 ave 323456 max 323456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323456 Ave neighs/atom = 80.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273601911475, Press = 0.777362420798588 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13147.417 -13147.417 -13278.639 -13278.639 253.85815 253.85815 67181.246 67181.246 -363.0167 -363.0167 21000 -13147.412 -13147.412 -13280.579 -13280.579 257.62229 257.62229 67133.535 67133.535 123.39647 123.39647 Loop time of 74.2402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.622 hours/ns, 13.470 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.08 | 74.08 | 74.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.03 Output | 7.5863e-05 | 7.5863e-05 | 7.5863e-05 | 0.0 | 0.00 Modify | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.17 Other | | 0.01163 | | | 0.02 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: 323478 ave 323478 max 323478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323478 Ave neighs/atom = 80.8695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.283207165182, Press = -1.01846633324198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13147.412 -13147.412 -13280.579 -13280.579 257.62229 257.62229 67133.535 67133.535 123.39647 123.39647 22000 -13152.837 -13152.837 -13283.168 -13283.168 252.13337 252.13337 67044.193 67044.193 986.54021 986.54021 Loop time of 74.6413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.734 hours/ns, 13.397 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.471 | 74.471 | 74.471 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 0.03 Output | 0.0003179 | 0.0003179 | 0.0003179 | 0.0 | 0.00 Modify | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.18 Other | | 0.01362 | | | 0.02 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: 323408 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216865755285, Press = 2.23001515231864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13152.837 -13152.837 -13283.168 -13283.168 252.13337 252.13337 67044.193 67044.193 986.54021 986.54021 23000 -13147.548 -13147.548 -13277.871 -13277.871 252.11831 252.11831 67231.533 67231.533 -923.48905 -923.48905 Loop time of 74.4375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.677 hours/ns, 13.434 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.278 | 74.278 | 74.278 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 0.03 Output | 6.8068e-05 | 6.8068e-05 | 6.8068e-05 | 0.0 | 0.00 Modify | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.17 Other | | 0.01145 | | | 0.02 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: 323808 ave 323808 max 323808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323808 Ave neighs/atom = 80.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170470723347, Press = 1.02152579928463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13147.548 -13147.548 -13277.871 -13277.871 252.11831 252.11831 67231.533 67231.533 -923.48905 -923.48905 24000 -13151.638 -13151.638 -13281.4 -13281.4 251.03293 251.03293 67132.88 67132.88 38.486138 38.486138 Loop time of 74.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.751 hours/ns, 13.386 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.541 | 74.541 | 74.541 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022636 | 0.022636 | 0.022636 | 0.0 | 0.03 Output | 7.994e-05 | 7.994e-05 | 7.994e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.17 Other | | 0.01175 | | | 0.02 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: 323296 ave 323296 max 323296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323296 Ave neighs/atom = 80.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.097092093491, Press = -0.679929619002428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13151.638 -13151.638 -13281.4 -13281.4 251.03293 251.03293 67132.88 67132.88 38.486138 38.486138 25000 -13146.806 -13146.806 -13277.375 -13277.375 252.59385 252.59385 67095.113 67095.113 676.72038 676.72038 Loop time of 74.1956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.610 hours/ns, 13.478 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.037 | 74.037 | 74.037 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022174 | 0.022174 | 0.022174 | 0.0 | 0.03 Output | 6.4852e-05 | 6.4852e-05 | 6.4852e-05 | 0.0 | 0.00 Modify | 0.12499 | 0.12499 | 0.12499 | 0.0 | 0.17 Other | | 0.01164 | | | 0.02 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: 323546 ave 323546 max 323546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323546 Ave neighs/atom = 80.8865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046040030236, Press = 0.921153336548488 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13146.806 -13146.806 -13277.375 -13277.375 252.59385 252.59385 67095.113 67095.113 676.72038 676.72038 26000 -13147.275 -13147.275 -13279.767 -13279.767 256.31458 256.31458 67184.057 67184.057 -463.64544 -463.64544 Loop time of 74.6836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.745 hours/ns, 13.390 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.523 | 74.523 | 74.523 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022904 | 0.022904 | 0.022904 | 0.0 | 0.03 Output | 8.0771e-05 | 8.0771e-05 | 8.0771e-05 | 0.0 | 0.00 Modify | 0.12589 | 0.12589 | 0.12589 | 0.0 | 0.17 Other | | 0.01164 | | | 0.02 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: 323562 ave 323562 max 323562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323562 Ave neighs/atom = 80.8905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.036235913862, Press = 0.84444091105509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13147.275 -13147.275 -13279.767 -13279.767 256.31458 256.31458 67184.057 67184.057 -463.64544 -463.64544 27000 -13146.644 -13146.644 -13279.419 -13279.419 256.86207 256.86207 67155.45 67155.45 -95.266339 -95.266339 Loop time of 74.9036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.153 ns/day, 20.807 hours/ns, 13.350 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.741 | 74.741 | 74.741 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023357 | 0.023357 | 0.023357 | 0.0 | 0.03 Output | 0.00016755 | 0.00016755 | 0.00016755 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.17 Other | | 0.01175 | | | 0.02 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: 323358 ave 323358 max 323358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323358 Ave neighs/atom = 80.8395 Neighbor list builds = 0 Dangerous builds = 0 67144.0265031351 LAMMPS calculation completed 840247012548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13108.444 -13108.444 -13258.411 -13258.411 290.12032 290.12032 67296.28 67296.28 -498.37115 -498.37115 28000 -13110.851 -13110.851 -13260.007 -13260.007 288.55073 288.55073 67302.218 67302.218 -660.83665 -660.83665 Loop time of 74.0031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.556 hours/ns, 13.513 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.82 | 73.82 | 73.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 0.03 Output | 7.8858e-05 | 7.8858e-05 | 7.8858e-05 | 0.0 | 0.00 Modify | 0.14085 | 0.14085 | 0.14085 | 0.0 | 0.19 Other | | 0.01699 | | | 0.02 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: 323190 ave 323190 max 323190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323190 Ave neighs/atom = 80.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.694354883567, Press = -0.778731803931913 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13110.851 -13110.851 -13260.007 -13260.007 288.55073 288.55073 67302.218 67302.218 -660.83665 -660.83665 29000 -13107.571 -13107.571 -13257.657 -13257.657 290.35195 290.35195 67347.672 67347.672 -1051.5327 -1051.5327 Loop time of 73.8885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.525 hours/ns, 13.534 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.728 | 73.728 | 73.728 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.03 Output | 8.0451e-05 | 8.0451e-05 | 8.0451e-05 | 0.0 | 0.00 Modify | 0.12711 | 0.12711 | 0.12711 | 0.0 | 0.17 Other | | 0.01151 | | | 0.02 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: 323124 ave 323124 max 323124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323124 Ave neighs/atom = 80.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.627813131605, Press = 0.196469341641223 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13107.571 -13107.571 -13257.657 -13257.657 290.35195 290.35195 67347.672 67347.672 -1051.5327 -1051.5327 30000 -13106.853 -13106.853 -13258.26 -13258.26 292.90619 292.90619 67348.961 67348.961 -1076.8343 -1076.8343 Loop time of 73.3916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.387 hours/ns, 13.626 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.234 | 73.234 | 73.234 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.03 Output | 5.4473e-05 | 5.4473e-05 | 5.4473e-05 | 0.0 | 0.00 Modify | 0.12437 | 0.12437 | 0.12437 | 0.0 | 0.17 Other | | 0.01122 | | | 0.02 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: 323134 ave 323134 max 323134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323134 Ave neighs/atom = 80.7835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.642661147159, Press = 1.21132652238417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13106.853 -13106.853 -13258.26 -13258.26 292.90619 292.90619 67348.961 67348.961 -1076.8343 -1076.8343 31000 -13104.84 -13104.84 -13254.919 -13254.919 290.33925 290.33925 67280.514 67280.514 -82.659648 -82.659648 Loop time of 73.1593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.322 hours/ns, 13.669 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.999 | 72.999 | 72.999 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 0.03 Output | 6.6675e-05 | 6.6675e-05 | 6.6675e-05 | 0.0 | 0.00 Modify | 0.12522 | 0.12522 | 0.12522 | 0.0 | 0.17 Other | | 0.01116 | | | 0.02 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: 323108 ave 323108 max 323108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323108 Ave neighs/atom = 80.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.656899236614, Press = 0.925066214916148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13104.84 -13104.84 -13254.919 -13254.919 290.33925 290.33925 67280.514 67280.514 -82.659648 -82.659648 32000 -13108.117 -13108.117 -13258.454 -13258.454 290.83759 290.83759 67240.322 67240.322 150.26563 150.26563 Loop time of 73.1613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.323 hours/ns, 13.668 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.005 | 73.005 | 73.005 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 0.03 Output | 5.6096e-05 | 5.6096e-05 | 5.6096e-05 | 0.0 | 0.00 Modify | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.17 Other | | 0.01086 | | | 0.01 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: 323330 ave 323330 max 323330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323330 Ave neighs/atom = 80.8325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708110884275, Press = 0.572186114055941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13108.117 -13108.117 -13258.454 -13258.454 290.83759 290.83759 67240.322 67240.322 150.26563 150.26563 33000 -13100.734 -13100.734 -13253.794 -13253.794 296.10459 296.10459 67237.942 67237.942 468.23797 468.23797 Loop time of 73.3955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.388 hours/ns, 13.625 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.239 | 73.239 | 73.239 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.03 Output | 0.00016414 | 0.00016414 | 0.00016414 | 0.0 | 0.00 Modify | 0.12316 | 0.12316 | 0.12316 | 0.0 | 0.17 Other | | 0.01071 | | | 0.01 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: 323324 ave 323324 max 323324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323324 Ave neighs/atom = 80.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.7721081145, Press = 0.495536420167801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13100.734 -13100.734 -13253.794 -13253.794 296.10459 296.10459 67237.942 67237.942 468.23797 468.23797 34000 -13109.242 -13109.242 -13261.128 -13261.128 293.8336 293.8336 67179.653 67179.653 771.71076 771.71076 Loop time of 73.3697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.380 hours/ns, 13.630 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.214 | 73.214 | 73.214 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022144 | 0.022144 | 0.022144 | 0.0 | 0.03 Output | 5.7518e-05 | 5.7518e-05 | 5.7518e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.17 Other | | 0.01075 | | | 0.01 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: 323408 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823022139266, Press = 0.305115436096355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13109.242 -13109.242 -13261.128 -13261.128 293.8336 293.8336 67179.653 67179.653 771.71076 771.71076 35000 -13105.482 -13105.482 -13258.048 -13258.048 295.14956 295.14956 67198.515 67198.515 759.35269 759.35269 Loop time of 73.3987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.389 hours/ns, 13.624 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.239 | 73.239 | 73.239 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023351 | 0.023351 | 0.023351 | 0.0 | 0.03 Output | 7.0172e-05 | 7.0172e-05 | 7.0172e-05 | 0.0 | 0.00 Modify | 0.1249 | 0.1249 | 0.1249 | 0.0 | 0.17 Other | | 0.01106 | | | 0.02 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: 323598 ave 323598 max 323598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323598 Ave neighs/atom = 80.8995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87721213582, Press = -0.269944942268156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13105.482 -13105.482 -13258.048 -13258.048 295.14956 295.14956 67198.515 67198.515 759.35269 759.35269 36000 -13106.621 -13106.621 -13256.954 -13256.954 290.82979 290.82979 67218.563 67218.563 510.56617 510.56617 Loop time of 73.2947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.360 hours/ns, 13.644 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.137 | 73.137 | 73.137 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.03 Output | 7.1805e-05 | 7.1805e-05 | 7.1805e-05 | 0.0 | 0.00 Modify | 0.12405 | 0.12405 | 0.12405 | 0.0 | 0.17 Other | | 0.01107 | | | 0.02 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: 323440 ave 323440 max 323440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323440 Ave neighs/atom = 80.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935625370748, Press = -0.483024139633076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13106.621 -13106.621 -13256.954 -13256.954 290.82979 290.82979 67218.563 67218.563 510.56617 510.56617 37000 -13101.743 -13101.743 -13258.429 -13258.429 303.12092 303.12092 67254.464 67254.464 136.87784 136.87784 Loop time of 73.258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.349 hours/ns, 13.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.104 | 73.104 | 73.104 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.03 Output | 5.0044e-05 | 5.0044e-05 | 5.0044e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.17 Other | | 0.01061 | | | 0.01 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: 323498 ave 323498 max 323498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323498 Ave neighs/atom = 80.8745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954625165314, Press = -0.532732375471585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13101.743 -13101.743 -13258.429 -13258.429 303.12092 303.12092 67254.464 67254.464 136.87784 136.87784 38000 -13107.007 -13107.007 -13259.216 -13259.216 294.45743 294.45743 67234.289 67234.289 248.72671 248.72671 Loop time of 73.1209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.311 hours/ns, 13.676 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.967 | 72.967 | 72.967 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.03 Output | 5.8539e-05 | 5.8539e-05 | 5.8539e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.17 Other | | 0.0105 | | | 0.01 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: 323252 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.999514586916, Press = -0.52237940646726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13107.007 -13107.007 -13259.216 -13259.216 294.45743 294.45743 67234.289 67234.289 248.72671 248.72671 39000 -13098.964 -13098.964 -13255.196 -13255.196 302.2417 302.2417 67204.967 67204.967 813.43818 813.43818 Loop time of 73.1563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.321 hours/ns, 13.669 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.002 | 73.002 | 73.002 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.03 Output | 4.8771e-05 | 4.8771e-05 | 4.8771e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.17 Other | | 0.01051 | | | 0.01 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: 323292 ave 323292 max 323292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323292 Ave neighs/atom = 80.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.03709919852, Press = -0.772026367697286 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13098.964 -13098.964 -13255.196 -13255.196 302.2417 302.2417 67204.967 67204.967 813.43818 813.43818 40000 -13109.283 -13109.283 -13260.312 -13260.312 292.17567 292.17567 67168.896 67168.896 944.88342 944.88342 Loop time of 73.4492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.403 hours/ns, 13.615 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.29 | 73.29 | 73.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023387 | 0.023387 | 0.023387 | 0.0 | 0.03 Output | 5.335e-05 | 5.335e-05 | 5.335e-05 | 0.0 | 0.00 Modify | 0.12482 | 0.12482 | 0.12482 | 0.0 | 0.17 Other | | 0.01102 | | | 0.01 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: 323596 ave 323596 max 323596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323596 Ave neighs/atom = 80.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.076804547904, Press = -1.20146663544832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13109.283 -13109.283 -13260.312 -13260.312 292.17567 292.17567 67168.896 67168.896 944.88342 944.88342 41000 -13104.29 -13104.29 -13256.719 -13256.719 294.88276 294.88276 67227.596 67227.596 459.75458 459.75458 Loop time of 73.8723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.520 hours/ns, 13.537 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.707 | 73.707 | 73.707 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02543 | 0.02543 | 0.02543 | 0.0 | 0.03 Output | 0.0001543 | 0.0001543 | 0.0001543 | 0.0 | 0.00 Modify | 0.12831 | 0.12831 | 0.12831 | 0.0 | 0.17 Other | | 0.01166 | | | 0.02 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: 323582 ave 323582 max 323582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323582 Ave neighs/atom = 80.8955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096412283184, Press = -1.24432558790623 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13104.29 -13104.29 -13256.719 -13256.719 294.88276 294.88276 67227.596 67227.596 459.75458 459.75458 42000 -13104.053 -13104.053 -13254.984 -13254.984 291.98562 291.98562 67256.219 67256.219 215.77501 215.77501 Loop time of 73.5128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.420 hours/ns, 13.603 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.35 | 73.35 | 73.35 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024631 | 0.024631 | 0.024631 | 0.0 | 0.03 Output | 0.00015653 | 0.00015653 | 0.00015653 | 0.0 | 0.00 Modify | 0.12677 | 0.12677 | 0.12677 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 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: 323436 ave 323436 max 323436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323436 Ave neighs/atom = 80.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.100651862185, Press = -0.877285305743135 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13104.053 -13104.053 -13254.984 -13254.984 291.98562 291.98562 67256.219 67256.219 215.77501 215.77501 43000 -13107.434 -13107.434 -13258.687 -13258.687 292.60929 292.60929 67258.618 67258.618 -5.9299708 -5.9299708 Loop time of 73.3757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.382 hours/ns, 13.628 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.211 | 73.211 | 73.211 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 0.03 Output | 5.2178e-05 | 5.2178e-05 | 5.2178e-05 | 0.0 | 0.00 Modify | 0.12794 | 0.12794 | 0.12794 | 0.0 | 0.17 Other | | 0.01142 | | | 0.02 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: 323418 ave 323418 max 323418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323418 Ave neighs/atom = 80.8545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.146737039386, Press = -0.735437875245844 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13107.434 -13107.434 -13258.687 -13258.687 292.60929 292.60929 67258.618 67258.618 -5.9299708 -5.9299708 44000 -13101.194 -13101.194 -13254.66 -13254.66 296.89037 296.89037 67273.727 67273.727 -2.3627959 -2.3627959 Loop time of 72.8537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.237 hours/ns, 13.726 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.698 | 72.698 | 72.698 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.03 Output | 0.00010716 | 0.00010716 | 0.00010716 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.17 Other | | 0.01069 | | | 0.01 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: 323398 ave 323398 max 323398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323398 Ave neighs/atom = 80.8495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.183578536088, Press = -0.588306232446898 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13101.194 -13101.194 -13254.66 -13254.66 296.89037 296.89037 67273.727 67273.727 -2.3627959 -2.3627959 45000 -13105.034 -13105.034 -13258.232 -13258.232 296.37316 296.37316 67266.417 67266.417 -57.76151 -57.76151 Loop time of 72.9987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.277 hours/ns, 13.699 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.84 | 72.84 | 72.84 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 0.03 Output | 5.5864e-05 | 5.5864e-05 | 5.5864e-05 | 0.0 | 0.00 Modify | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.17 Other | | 0.01115 | | | 0.02 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: 323262 ave 323262 max 323262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323262 Ave neighs/atom = 80.8155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175067527246, Press = -0.458786598794052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13105.034 -13105.034 -13258.232 -13258.232 296.37316 296.37316 67266.417 67266.417 -57.76151 -57.76151 46000 -13105.36 -13105.36 -13256.68 -13256.68 292.73985 292.73985 67266.757 67266.757 5.3968477 5.3968477 Loop time of 72.8125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.226 hours/ns, 13.734 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.657 | 72.657 | 72.657 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 0.03 Output | 7.0122e-05 | 7.0122e-05 | 7.0122e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.17 Other | | 0.0108 | | | 0.01 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: 323388 ave 323388 max 323388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323388 Ave neighs/atom = 80.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20328580723, Press = -0.525095149674622 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13105.36 -13105.36 -13256.68 -13256.68 292.73985 292.73985 67266.757 67266.757 5.3968477 5.3968477 47000 -13103.641 -13103.641 -13258.855 -13258.855 300.27322 300.27322 67286.214 67286.214 -302.52123 -302.52123 Loop time of 72.8323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.231 hours/ns, 13.730 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.679 | 72.679 | 72.679 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.03 Output | 7.0693e-05 | 7.0693e-05 | 7.0693e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.17 Other | | 0.01045 | | | 0.01 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: 323334 ave 323334 max 323334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323334 Ave neighs/atom = 80.8335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.207870776898, Press = -0.492333884959545 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13103.641 -13103.641 -13258.855 -13258.855 300.27322 300.27322 67286.214 67286.214 -302.52123 -302.52123 48000 -13107.55 -13107.55 -13258.716 -13258.716 292.44017 292.44017 67285.026 67285.026 -355.90655 -355.90655 Loop time of 72.949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.264 hours/ns, 13.708 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.796 | 72.796 | 72.796 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.03 Output | 7.7165e-05 | 7.7165e-05 | 7.7165e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.17 Other | | 0.01044 | | | 0.01 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: 323244 ave 323244 max 323244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323244 Ave neighs/atom = 80.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.239294668213, Press = -0.459088306579129 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13107.55 -13107.55 -13258.716 -13258.716 292.44017 292.44017 67285.026 67285.026 -355.90655 -355.90655 49000 -13101.445 -13101.445 -13255.286 -13255.286 297.61497 297.61497 67328.015 67328.015 -663.90657 -663.90657 Loop time of 72.7836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.218 hours/ns, 13.739 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.631 | 72.631 | 72.631 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021579 | 0.021579 | 0.021579 | 0.0 | 0.03 Output | 7.6564e-05 | 7.6564e-05 | 7.6564e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.17 Other | | 0.01034 | | | 0.01 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: 323340 ave 323340 max 323340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323340 Ave neighs/atom = 80.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.271618798591, Press = -0.291467631365436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13101.445 -13101.445 -13255.286 -13255.286 297.61497 297.61497 67328.015 67328.015 -663.90657 -663.90657 50000 -13106.015 -13106.015 -13256.896 -13256.896 291.88897 291.88897 67310.009 67310.009 -519.80789 -519.80789 Loop time of 72.8936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.248 hours/ns, 13.719 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.74 | 72.74 | 72.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021625 | 0.021625 | 0.021625 | 0.0 | 0.03 Output | 6.3138e-05 | 6.3138e-05 | 6.3138e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.17 Other | | 0.01037 | | | 0.01 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: 323300 ave 323300 max 323300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323300 Ave neighs/atom = 80.825 Neighbor list builds = 0 Dangerous builds = 0 67259.7326487473 LAMMPS calculation completed