LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5751821 2.5751821 2.5751821 Created orthogonal box = (0 0 0) to (25.751821 25.751821 25.751821) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (25.751821 25.751821 25.751821) create_atoms CPU = 0.001 seconds Initial system volume: 17077.4822901977 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 Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_263593395744_000#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 = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -825679.98 -825679.98 -825852.19 -825852.19 333.15 333.15 17077.482 17077.482 10761.698 10761.698 1000 259.40252 259.40252 87.729004 87.729004 332.11406 332.11406 933661.71 933661.71 294.35338 294.35338 Loop time of 198.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.194 hours/ns, 5.033 timesteps/s, 20.131 katom-step/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 | 198.52 | 198.52 | 198.52 | 0.0 | 99.91 Neigh | 0.043254 | 0.043254 | 0.043254 | 0.0 | 0.02 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 0.01 Output | 0.00010222 | 0.00010222 | 0.00010222 | 0.0 | 0.00 Modify | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.06 Other | | 0.009577 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1577 ave 1577 max 1577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11234 ave 11234 max 11234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11234 Ave neighs/atom = 2.8085 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 333.757017087297, Press = 306.946570116914 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 34 34 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.737 | 3.737 | 3.737 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 259.40252 259.40252 87.729004 87.729004 332.11406 332.11406 933661.71 933661.71 294.35338 294.35338 2000 194.10446 194.10446 15.071405 15.071405 346.35159 346.35159 1129909.3 1129909.3 242.82931 242.82931 Loop time of 197.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.924 hours/ns, 5.057 timesteps/s, 20.230 katom-step/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 | 197.53 | 197.53 | 197.53 | 0.0 | 99.90 Neigh | 0.060864 | 0.060864 | 0.060864 | 0.0 | 0.03 Comm | 0.0093142 | 0.0093142 | 0.0093142 | 0.0 | 0.00 Output | 6.4812e-05 | 6.4812e-05 | 6.4812e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.06 Other | | 0.009459 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1485 ave 1485 max 1485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9516 ave 9516 max 9516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9516 Ave neighs/atom = 2.379 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 333.172838192056, Press = 237.537046947712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 36 36 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.773 | 3.773 | 3.773 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 194.10446 194.10446 15.071405 15.071405 346.35159 346.35159 1129909.3 1129909.3 242.82931 242.82931 3000 99.93956 99.93956 -123.34802 -123.34802 431.96497 431.96497 1326671.8 1326671.8 45.87484 45.87484 Loop time of 197.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.888 hours/ns, 5.061 timesteps/s, 20.243 katom-step/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 | 197.4 | 197.4 | 197.4 | 0.0 | 99.90 Neigh | 0.055232 | 0.055232 | 0.055232 | 0.0 | 0.03 Comm | 0.0088271 | 0.0088271 | 0.0088271 | 0.0 | 0.00 Output | 5.886e-05 | 5.886e-05 | 5.886e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 0.06 Other | | 0.009447 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7728 ave 7728 max 7728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7728 Ave neighs/atom = 1.932 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 333.469352299962, Press = 200.488261437521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 38 38 38 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.813 | 3.813 | 3.813 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 99.93956 99.93956 -123.34802 -123.34802 431.96497 431.96497 1326671.8 1326671.8 45.87484 45.87484 4000 -20.894222 -20.894222 -171.72281 -171.72281 291.78812 291.78812 1462072.3 1462072.3 115.00201 115.00201 Loop time of 197.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.847 hours/ns, 5.065 timesteps/s, 20.259 katom-step/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 | 197.26 | 197.26 | 197.26 | 0.0 | 99.90 Neigh | 0.049477 | 0.049477 | 0.049477 | 0.0 | 0.03 Comm | 0.008295 | 0.008295 | 0.008295 | 0.0 | 0.00 Output | 6.2588e-05 | 6.2588e-05 | 6.2588e-05 | 0.0 | 0.00 Modify | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.06 Other | | 0.009348 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7112 Ave neighs/atom = 1.778 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 332.903414553455, Press = 165.010409476087 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 40 40 40 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.857 | 3.857 | 3.857 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -20.894222 -20.894222 -171.72281 -171.72281 291.78812 291.78812 1462072.3 1462072.3 115.00201 115.00201 5000 -44.961411 -44.961411 -216.84839 -216.84839 332.52701 332.52701 1609498.9 1609498.9 149.2868 149.2868 Loop time of 197.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.834 hours/ns, 5.066 timesteps/s, 20.263 katom-step/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 | 197.22 | 197.22 | 197.22 | 0.0 | 99.91 Neigh | 0.041056 | 0.041056 | 0.041056 | 0.0 | 0.02 Comm | 0.0078299 | 0.0078299 | 0.0078299 | 0.0 | 0.00 Output | 6.6665e-05 | 6.6665e-05 | 6.6665e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.06 Other | | 0.009223 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1311 ave 1311 max 1311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6512 ave 6512 max 6512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6512 Ave neighs/atom = 1.628 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 333.210136616635, Press = 142.705181710089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 41 41 41 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.88 | 3.88 | 3.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -44.961411 -44.961411 -216.84839 -216.84839 332.52701 332.52701 1609498.9 1609498.9 149.2868 149.2868 6000 -123.55785 -123.55785 -293.02315 -293.02315 327.84211 327.84211 1763852.7 1763852.7 90.212864 90.212864 Loop time of 197.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.838 hours/ns, 5.065 timesteps/s, 20.262 katom-step/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 | 197.24 | 197.24 | 197.24 | 0.0 | 99.91 Neigh | 0.038387 | 0.038387 | 0.038387 | 0.0 | 0.02 Comm | 0.0075559 | 0.0075559 | 0.0075559 | 0.0 | 0.00 Output | 7.5552e-05 | 7.5552e-05 | 7.5552e-05 | 0.0 | 0.00 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.06 Other | | 0.009222 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5902 ave 5902 max 5902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5902 Ave neighs/atom = 1.4755 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 332.76217159808, Press = 128.858571476467 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 42 42 42 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.904 | 3.904 | 3.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -123.55785 -123.55785 -293.02315 -293.02315 327.84211 327.84211 1763852.7 1763852.7 90.212864 90.212864 7000 -140.52008 -140.52008 -322.13621 -322.13621 351.34871 351.34871 1943086.2 1943086.2 -84.808172 -84.808172 Loop time of 197.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.840 hours/ns, 5.065 timesteps/s, 20.261 katom-step/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 | 197.25 | 197.25 | 197.25 | 0.0 | 99.91 Neigh | 0.035855 | 0.035855 | 0.035855 | 0.0 | 0.02 Comm | 0.0074516 | 0.0074516 | 0.0074516 | 0.0 | 0.00 Output | 6.1636e-05 | 6.1636e-05 | 6.1636e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 0.06 Other | | 0.009185 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1241 ave 1241 max 1241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5202 ave 5202 max 5202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5202 Ave neighs/atom = 1.3005 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 332.67339318597, Press = 118.366474177412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 44 44 44 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.957 | 3.957 | 3.957 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -140.52008 -140.52008 -322.13621 -322.13621 351.34871 351.34871 1943086.2 1943086.2 -84.808172 -84.808172 8000 -156.94729 -156.94729 -325.25966 -325.25966 325.6117 325.6117 2151276.7 2151276.7 70.915927 70.915927 Loop time of 197.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.836 hours/ns, 5.066 timesteps/s, 20.263 katom-step/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 | 197.23 | 197.23 | 197.23 | 0.0 | 99.91 Neigh | 0.039101 | 0.039101 | 0.039101 | 0.0 | 0.02 Comm | 0.0073849 | 0.0073849 | 0.0073849 | 0.0 | 0.00 Output | 6.7126e-05 | 6.7126e-05 | 6.7126e-05 | 0.0 | 0.00 Modify | 0.12207 | 0.12207 | 0.12207 | 0.0 | 0.06 Other | | 0.009216 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1183 ave 1183 max 1183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4750 Ave neighs/atom = 1.1875 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 332.634494767423, Press = 110.429320893433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 45 45 45 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.984 | 3.984 | 3.984 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -156.94729 -156.94729 -325.25966 -325.25966 325.6117 325.6117 2151276.7 2151276.7 70.915927 70.915927 9000 -299.43567 -299.43567 -456.72821 -456.72821 304.29308 304.29308 2327532.6 2327532.6 79.888912 79.888912 Loop time of 197.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.819 hours/ns, 5.067 timesteps/s, 20.269 katom-step/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 | 197.17 | 197.17 | 197.17 | 0.0 | 99.91 Neigh | 0.042853 | 0.042853 | 0.042853 | 0.0 | 0.02 Comm | 0.0071506 | 0.0071506 | 0.0071506 | 0.0 | 0.00 Output | 7.1133e-05 | 7.1133e-05 | 7.1133e-05 | 0.0 | 0.00 Modify | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.06 Other | | 0.009215 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1130 ave 1130 max 1130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4442 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4442 Ave neighs/atom = 1.1105 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 332.600156987665, Press = 102.196499402648 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 46 46 46 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.013 | 4.013 | 4.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -299.43567 -299.43567 -456.72821 -456.72821 304.29308 304.29308 2327532.6 2327532.6 79.888912 79.888912 10000 -312.96428 -312.96428 -490.4021 -490.4021 343.2655 343.2655 2493550.7 2493550.7 20.513989 20.513989 Loop time of 197.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.761 hours/ns, 5.073 timesteps/s, 20.290 katom-step/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 | 196.97 | 196.97 | 196.97 | 0.0 | 99.91 Neigh | 0.035348 | 0.035348 | 0.035348 | 0.0 | 0.02 Comm | 0.0066692 | 0.0066692 | 0.0066692 | 0.0 | 0.00 Output | 5.6146e-05 | 5.6146e-05 | 5.6146e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.06 Other | | 0.0091 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1093 ave 1093 max 1093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4144 Ave neighs/atom = 1.036 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 332.537279502503, Press = 94.8201493685198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 47 47 47 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.043 | 4.043 | 4.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -312.96428 -312.96428 -490.4021 -490.4021 343.2655 343.2655 2493550.7 2493550.7 20.513989 20.513989 11000 -317.59207 -317.59207 -494.85639 -494.85639 342.92985 342.92985 2689966.4 2689966.4 96.591438 96.591438 Loop time of 197.111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.753 hours/ns, 5.073 timesteps/s, 20.293 katom-step/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 | 196.94 | 196.94 | 196.94 | 0.0 | 99.91 Neigh | 0.037634 | 0.037634 | 0.037634 | 0.0 | 0.02 Comm | 0.0066378 | 0.0066378 | 0.0066378 | 0.0 | 0.00 Output | 6.7216e-05 | 6.7216e-05 | 6.7216e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.06 Other | | 0.009118 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1083 ave 1083 max 1083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3770 ave 3770 max 3770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3770 Ave neighs/atom = 0.9425 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 332.440702122547, Press = 89.1795681003342 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 48 48 48 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.075 | 4.075 | 4.075 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -317.59207 -317.59207 -494.85639 -494.85639 342.92985 342.92985 2689966.4 2689966.4 96.591438 96.591438 12000 -330.29492 -330.29492 -485.33256 -485.33256 299.93081 299.93081 2915347 2915347 67.339748 67.339748 Loop time of 197.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.789 hours/ns, 5.070 timesteps/s, 20.280 katom-step/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 | 197.06 | 197.06 | 197.06 | 0.0 | 99.91 Neigh | 0.038523 | 0.038523 | 0.038523 | 0.0 | 0.02 Comm | 0.0065475 | 0.0065475 | 0.0065475 | 0.0 | 0.00 Output | 5.9041e-05 | 5.9041e-05 | 5.9041e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.06 Other | | 0.009098 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1034 ave 1034 max 1034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3496 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3496 Ave neighs/atom = 0.874 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 332.396079645116, Press = 84.3729830141213 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 50 50 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.141 | 4.141 | 4.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -330.29492 -330.29492 -485.33256 -485.33256 299.93081 299.93081 2915347 2915347 67.339748 67.339748 13000 -464.96365 -464.96365 -629.39345 -629.39345 318.10062 318.10062 3087161.9 3087161.9 44.724377 44.724377 Loop time of 197.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.771 hours/ns, 5.072 timesteps/s, 20.287 katom-step/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 | 197 | 197 | 197 | 0.0 | 99.91 Neigh | 0.036769 | 0.036769 | 0.036769 | 0.0 | 0.02 Comm | 0.0063218 | 0.0063218 | 0.0063218 | 0.0 | 0.00 Output | 7.5412e-05 | 7.5412e-05 | 7.5412e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.06 Other | | 0.009078 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3242 ave 3242 max 3242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3242 Ave neighs/atom = 0.8105 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 333.117581127429, Press = 79.1716166256526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 51 51 51 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.176 | 4.176 | 4.176 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -464.96365 -464.96365 -629.39345 -629.39345 318.10062 318.10062 3087161.9 3087161.9 44.724377 44.724377 14000 -490.62043 -490.62043 -676.55436 -676.55436 359.7018 359.7018 3253578.6 3253578.6 -1.4762987 -1.4762987 Loop time of 197.204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.779 hours/ns, 5.071 timesteps/s, 20.284 katom-step/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 | 197.03 | 197.03 | 197.03 | 0.0 | 99.91 Neigh | 0.03468 | 0.03468 | 0.03468 | 0.0 | 0.02 Comm | 0.0061849 | 0.0061849 | 0.0061849 | 0.0 | 0.00 Output | 6.0564e-05 | 6.0564e-05 | 6.0564e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.06 Other | | 0.009228 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 989 ave 989 max 989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2992 ave 2992 max 2992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2992 Ave neighs/atom = 0.748 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 332.938660339593, Press = 74.8003802047729 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 52 52 52 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.213 | 4.213 | 4.213 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -490.62043 -490.62043 -676.55436 -676.55436 359.7018 359.7018 3253578.6 3253578.6 -1.4762987 -1.4762987 15000 -482.00341 -482.00341 -641.56078 -641.56078 308.67457 308.67457 3442775 3442775 65.641933 65.641933 Loop time of 197.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.788 hours/ns, 5.070 timesteps/s, 20.280 katom-step/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 | 197.06 | 197.06 | 197.06 | 0.0 | 99.91 Neigh | 0.034299 | 0.034299 | 0.034299 | 0.0 | 0.02 Comm | 0.0061182 | 0.0061182 | 0.0061182 | 0.0 | 0.00 Output | 5.9061e-05 | 5.9061e-05 | 5.9061e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.06 Other | | 0.009259 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 963 ave 963 max 963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2766 ave 2766 max 2766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2766 Ave neighs/atom = 0.6915 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 332.91976963804, Press = 70.9652207130596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 53 53 53 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.25 | 4.25 | 4.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -482.00341 -482.00341 -641.56078 -641.56078 308.67457 308.67457 3442775 3442775 65.641933 65.641933 16000 -493.68718 -493.68718 -653.76461 -653.76461 309.68063 309.68063 3669734.2 3669734.2 9.7715926 9.7715926 Loop time of 197.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.802 hours/ns, 5.069 timesteps/s, 20.275 katom-step/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 | 197.11 | 197.11 | 197.11 | 0.0 | 99.91 Neigh | 0.036979 | 0.036979 | 0.036979 | 0.0 | 0.02 Comm | 0.0063668 | 0.0063668 | 0.0063668 | 0.0 | 0.00 Output | 6.3088e-05 | 6.3088e-05 | 6.3088e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.06 Other | | 0.009889 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 959 ave 959 max 959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2796 ave 2796 max 2796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796 Ave neighs/atom = 0.699 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 332.915745629294, Press = 67.7075427628981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 54 54 54 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.289 | 4.289 | 4.289 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -493.68718 -493.68718 -653.76461 -653.76461 309.68063 309.68063 3669734.2 3669734.2 9.7715926 9.7715926 17000 -502.01336 -502.01336 -670.89462 -670.89462 326.71225 326.71225 3926577.5 3926577.5 -51.986071 -51.986071 Loop time of 197.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.962 hours/ns, 5.054 timesteps/s, 20.216 katom-step/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 | 197.64 | 197.64 | 197.64 | 0.0 | 99.89 Neigh | 0.052059 | 0.052059 | 0.052059 | 0.0 | 0.03 Comm | 0.010308 | 0.010308 | 0.010308 | 0.0 | 0.01 Output | 6.1956e-05 | 6.1956e-05 | 6.1956e-05 | 0.0 | 0.00 Modify | 0.1452 | 0.1452 | 0.1452 | 0.0 | 0.07 Other | | 0.01716 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 936 ave 936 max 936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604 Ave neighs/atom = 0.651 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 332.892672381465, Press = 64.8452705022525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 55 55 55 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.33 | 4.33 | 4.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -502.01336 -502.01336 -670.89462 -670.89462 326.71225 326.71225 3926577.5 3926577.5 -51.986071 -51.986071 18000 -508.16178 -508.16178 -668.12029 -668.12029 309.45058 309.45058 4209778.7 4209778.7 27.511235 27.511235 Loop time of 197.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.964 hours/ns, 5.054 timesteps/s, 20.215 katom-step/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 | 197.64 | 197.64 | 197.64 | 0.0 | 99.89 Neigh | 0.052852 | 0.052852 | 0.052852 | 0.0 | 0.03 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 0.01 Output | 6.0554e-05 | 6.0554e-05 | 6.0554e-05 | 0.0 | 0.00 Modify | 0.14302 | 0.14302 | 0.14302 | 0.0 | 0.07 Other | | 0.0182 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2366 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2366 Ave neighs/atom = 0.5915 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 332.909212068207, Press = 62.2680895711038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 56 56 56 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.371 | 4.371 | 4.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -508.16178 -508.16178 -668.12029 -668.12029 309.45058 309.45058 4209778.7 4209778.7 27.511235 27.511235 19000 -508.55794 -508.55794 -681.8435 -681.8435 335.23266 335.23266 4519087.3 4519087.3 45.414011 45.414011 Loop time of 197.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.906 hours/ns, 5.059 timesteps/s, 20.237 katom-step/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 | 197.44 | 197.44 | 197.44 | 0.0 | 99.89 Neigh | 0.048256 | 0.048256 | 0.048256 | 0.0 | 0.02 Comm | 0.010182 | 0.010182 | 0.010182 | 0.0 | 0.01 Output | 8.7434e-05 | 8.7434e-05 | 8.7434e-05 | 0.0 | 0.00 Modify | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.07 Other | | 0.01742 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 893 ave 893 max 893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2162 ave 2162 max 2162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2162 Ave neighs/atom = 0.5405 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 332.9070799373, Press = 59.9367535722848 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 58 58 58 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.459 | 4.459 | 4.459 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -508.55794 -508.55794 -681.8435 -681.8435 335.23266 335.23266 4519087.3 4519087.3 45.414011 45.414011 20000 -509.77376 -509.77376 -699.70197 -699.70197 367.42901 367.42901 4854287.6 4854287.6 5.787542 5.787542 Loop time of 197.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.903 hours/ns, 5.059 timesteps/s, 20.238 katom-step/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 | 197.43 | 197.43 | 197.43 | 0.0 | 99.89 Neigh | 0.048297 | 0.048297 | 0.048297 | 0.0 | 0.02 Comm | 0.010037 | 0.010037 | 0.010037 | 0.0 | 0.01 Output | 5.8059e-05 | 5.8059e-05 | 5.8059e-05 | 0.0 | 0.00 Modify | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.07 Other | | 0.01701 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 881 ave 881 max 881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1968 ave 1968 max 1968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1968 Ave neighs/atom = 0.492 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 332.900917164555, Press = 57.7711533820226 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 59 59 59 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.505 | 4.505 | 4.505 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -509.77376 -509.77376 -699.70197 -699.70197 367.42901 367.42901 4854287.6 4854287.6 5.787542 5.787542 21000 -513.10458 -513.10458 -683.23305 -683.23305 329.12506 329.12506 5201828 5201828 31.216581 31.216581 Loop time of 197.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.945 hours/ns, 5.056 timesteps/s, 20.222 katom-step/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 | 197.57 | 197.57 | 197.57 | 0.0 | 99.88 Neigh | 0.057899 | 0.057899 | 0.057899 | 0.0 | 0.03 Comm | 0.010297 | 0.010297 | 0.010297 | 0.0 | 0.01 Output | 5.7829e-05 | 5.7829e-05 | 5.7829e-05 | 0.0 | 0.00 Modify | 0.14419 | 0.14419 | 0.14419 | 0.0 | 0.07 Other | | 0.01875 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1876 ave 1876 max 1876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1876 Ave neighs/atom = 0.469 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 332.865381021343, Press = 55.7479470445814 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 60 60 60 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.553 | 4.553 | 4.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -513.10458 -513.10458 -683.23305 -683.23305 329.12506 329.12506 5201828 5201828 31.216581 31.216581 22000 -513.34476 -513.34476 -693.89329 -693.89329 349.28339 349.28339 5583692.1 5583692.1 11.482119 11.482119 Loop time of 197.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.903 hours/ns, 5.059 timesteps/s, 20.238 katom-step/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 | 197.42 | 197.42 | 197.42 | 0.0 | 99.88 Neigh | 0.058581 | 0.058581 | 0.058581 | 0.0 | 0.03 Comm | 0.01006 | 0.01006 | 0.01006 | 0.0 | 0.01 Output | 5.6145e-05 | 5.6145e-05 | 5.6145e-05 | 0.0 | 0.00 Modify | 0.14258 | 0.14258 | 0.14258 | 0.0 | 0.07 Other | | 0.01813 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 873 ave 873 max 873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1762 ave 1762 max 1762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762 Ave neighs/atom = 0.4405 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 332.914553959638, Press = 53.8661851413083 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 62 62 62 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.653 | 4.653 | 4.653 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -513.34476 -513.34476 -693.89329 -693.89329 349.28339 349.28339 5583692.1 5583692.1 11.482119 11.482119 23000 -508.24012 -508.24012 -684.05395 -684.05395 340.12378 340.12378 5981715.4 5981715.4 3.640428 3.640428 Loop time of 197.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.926 hours/ns, 5.057 timesteps/s, 20.229 katom-step/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 | 197.5 | 197.5 | 197.5 | 0.0 | 99.88 Neigh | 0.058958 | 0.058958 | 0.058958 | 0.0 | 0.03 Comm | 0.010376 | 0.010376 | 0.010376 | 0.0 | 0.01 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.07 Other | | 0.01894 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1694 ave 1694 max 1694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1694 Ave neighs/atom = 0.4235 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 332.95025302916, Press = 52.0840395584111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 63 63 63 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.705 | 4.705 | 4.705 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -508.24012 -508.24012 -684.05395 -684.05395 340.12378 340.12378 5981715.4 5981715.4 3.640428 3.640428 24000 -511.59258 -511.59258 -688.35522 -688.35522 341.95932 341.95932 6399087.3 6399087.3 8.9884047 8.9884047 Loop time of 197.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.888 hours/ns, 5.061 timesteps/s, 20.243 katom-step/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 | 197.37 | 197.37 | 197.37 | 0.0 | 99.89 Neigh | 0.057616 | 0.057616 | 0.057616 | 0.0 | 0.03 Comm | 0.0090683 | 0.0090683 | 0.0090683 | 0.0 | 0.00 Output | 6.2317e-05 | 6.2317e-05 | 6.2317e-05 | 0.0 | 0.00 Modify | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.07 Other | | 0.01642 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1636 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1636 Ave neighs/atom = 0.409 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 332.939049527657, Press = 50.4160384620361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 65 65 65 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.813 | 4.813 | 4.813 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -511.59258 -511.59258 -688.35522 -688.35522 341.95932 341.95932 6399087.3 6399087.3 8.9884047 8.9884047 25000 -585.11018 -585.11018 -749.85711 -749.85711 318.71411 318.71411 6763873.8 6763873.8 -0.50975601 -0.50975601 Loop time of 196.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.716 hours/ns, 5.077 timesteps/s, 20.307 katom-step/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 | 196.79 | 196.79 | 196.79 | 0.0 | 99.90 Neigh | 0.045474 | 0.045474 | 0.045474 | 0.0 | 0.02 Comm | 0.006444 | 0.006444 | 0.006444 | 0.0 | 0.00 Output | 0.00021861 | 0.00021861 | 0.00021861 | 0.0 | 0.00 Modify | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.06 Other | | 0.01123 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1566 ave 1566 max 1566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1566 Ave neighs/atom = 0.3915 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 332.987342277579, Press = 48.7448236526843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 66 66 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.87 | 4.87 | 4.87 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -585.11018 -585.11018 -749.85711 -749.85711 318.71411 318.71411 6763873.8 6763873.8 -0.50975601 -0.50975601 26000 -585.45995 -585.45995 -757.85142 -757.85142 333.503 333.503 7145532 7145532 -7.6380516 -7.6380516 Loop time of 197.203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.779 hours/ns, 5.071 timesteps/s, 20.284 katom-step/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 | 197.02 | 197.02 | 197.02 | 0.0 | 99.91 Neigh | 0.041374 | 0.041374 | 0.041374 | 0.0 | 0.02 Comm | 0.0059318 | 0.0059318 | 0.0059318 | 0.0 | 0.00 Output | 5.6536e-05 | 5.6536e-05 | 5.6536e-05 | 0.0 | 0.00 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 0.06 Other | | 0.009059 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 749 ave 749 max 749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1404 ave 1404 max 1404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404 Ave neighs/atom = 0.351 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 333.021442120297, Press = 47.1823001211212 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 67 67 67 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.928 | 4.928 | 4.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -585.45995 -585.45995 -757.85142 -757.85142 333.503 333.503 7145532 7145532 -7.6380516 -7.6380516 27000 -589.88555 -589.88555 -766.29918 -766.29918 341.28413 341.28413 7548847.7 7548847.7 13.790456 13.790456 Loop time of 197.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.772 hours/ns, 5.072 timesteps/s, 20.286 katom-step/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 | 197 | 197 | 197 | 0.0 | 99.91 Neigh | 0.041308 | 0.041308 | 0.041308 | 0.0 | 0.02 Comm | 0.0051878 | 0.0051878 | 0.0051878 | 0.0 | 0.00 Output | 7.2717e-05 | 7.2717e-05 | 7.2717e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.06 Other | | 0.008962 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1322 ave 1322 max 1322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322 Ave neighs/atom = 0.3305 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 333.027363045414, Press = 45.7207620007744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -589.88555 -589.88555 -766.29918 -766.29918 341.28413 341.28413 7548847.7 7548847.7 13.790456 13.790456 28000 -582.73784 -582.73784 -749.78947 -749.78947 323.17271 323.17271 7979286.3 7979286.3 -1.5364195 -1.5364195 Loop time of 197.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.771 hours/ns, 5.072 timesteps/s, 20.286 katom-step/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 | 197 | 197 | 197 | 0.0 | 99.91 Neigh | 0.042973 | 0.042973 | 0.042973 | 0.0 | 0.02 Comm | 0.0051705 | 0.0051705 | 0.0051705 | 0.0 | 0.00 Output | 7.1324e-05 | 7.1324e-05 | 7.1324e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.06 Other | | 0.009008 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 719 ave 719 max 719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1322 ave 1322 max 1322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322 Ave neighs/atom = 0.3305 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 333.007493321525, Press = 44.3645257296396 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 69 69 69 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.05 | 5.05 | 5.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -582.73784 -582.73784 -749.78947 -749.78947 323.17271 323.17271 7979286.3 7979286.3 -1.5364195 -1.5364195 29000 -594.76574 -594.76574 -765.22049 -765.22049 329.75627 329.75627 8435741.7 8435741.7 17.602768 17.602768 Loop time of 197.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.771 hours/ns, 5.072 timesteps/s, 20.287 katom-step/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 | 197 | 197 | 197 | 0.0 | 99.91 Neigh | 0.042946 | 0.042946 | 0.042946 | 0.0 | 0.02 Comm | 0.0050301 | 0.0050301 | 0.0050301 | 0.0 | 0.00 Output | 5.5825e-05 | 5.5825e-05 | 5.5825e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.06 Other | | 0.009001 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 692 ave 692 max 692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1210 ave 1210 max 1210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210 Ave neighs/atom = 0.3025 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 333.01078164204, Press = 43.0837168141246 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 71 71 71 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.178 | 5.178 | 5.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -594.76574 -594.76574 -765.22049 -765.22049 329.75627 329.75627 8435741.7 8435741.7 17.602768 17.602768 30000 -589.06783 -589.06783 -758.73915 -758.73915 328.24066 328.24066 8909028 8909028 8.4490803 8.4490803 Loop time of 197.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.767 hours/ns, 5.072 timesteps/s, 20.288 katom-step/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 | 196.98 | 196.98 | 196.98 | 0.0 | 99.91 Neigh | 0.044506 | 0.044506 | 0.044506 | 0.0 | 0.02 Comm | 0.0057254 | 0.0057254 | 0.0057254 | 0.0 | 0.00 Output | 6.5623e-05 | 6.5623e-05 | 6.5623e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.06 Other | | 0.008955 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1126 ave 1126 max 1126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1126 Ave neighs/atom = 0.2815 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 333.014302130873, Press = 41.8665023440859 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 72 72 72 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.245 | 5.245 | 5.245 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -589.06783 -589.06783 -758.73915 -758.73915 328.24066 328.24066 8909028 8909028 8.4490803 8.4490803 31000 -586.22395 -586.22395 -763.91659 -763.91659 343.75845 343.75845 9412554 9412554 2.14901 2.14901 Loop time of 197.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.767 hours/ns, 5.072 timesteps/s, 20.288 katom-step/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 | 196.98 | 196.98 | 196.98 | 0.0 | 99.91 Neigh | 0.046162 | 0.046162 | 0.046162 | 0.0 | 0.02 Comm | 0.0048076 | 0.0048076 | 0.0048076 | 0.0 | 0.00 Output | 0.00016049 | 0.00016049 | 0.00016049 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.06 Other | | 0.008983 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060 Ave neighs/atom = 0.265 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 333.00762536973, Press = 40.722469970569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 73 73 73 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.314 | 5.314 | 5.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -586.22395 -586.22395 -763.91659 -763.91659 343.75845 343.75845 9412554 9412554 2.14901 2.14901 32000 -588.37065 -588.37065 -757.71648 -757.71648 327.611 327.611 9932707.7 9932707.7 13.421313 13.421313 Loop time of 197.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.755 hours/ns, 5.073 timesteps/s, 20.292 katom-step/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 | 196.94 | 196.94 | 196.94 | 0.0 | 99.91 Neigh | 0.048871 | 0.048871 | 0.048871 | 0.0 | 0.02 Comm | 0.0047978 | 0.0047978 | 0.0047978 | 0.0 | 0.00 Output | 6.1846e-05 | 6.1846e-05 | 6.1846e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.06 Other | | 0.009019 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1002 ave 1002 max 1002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1002 Ave neighs/atom = 0.2505 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 333.011230146497, Press = 39.6305374329157 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 75 75 75 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.456 | 5.456 | 5.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -588.37065 -588.37065 -757.71648 -757.71648 327.611 327.611 9932707.7 9932707.7 13.421313 13.421313 33000 -587.08144 -587.08144 -760.35382 -760.35382 335.20718 335.20718 10476442 10476442 4.0185143 4.0185143 Loop time of 196.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.673 hours/ns, 5.081 timesteps/s, 20.323 katom-step/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 | 196.64 | 196.64 | 196.64 | 0.0 | 99.90 Neigh | 0.050503 | 0.050503 | 0.050503 | 0.0 | 0.03 Comm | 0.0049423 | 0.0049423 | 0.0049423 | 0.0 | 0.00 Output | 6.5233e-05 | 6.5233e-05 | 6.5233e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.06 Other | | 0.009447 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 627 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 990 ave 990 max 990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 990 Ave neighs/atom = 0.2475 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 332.982487796478, Press = 38.5976660069155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 76 76 76 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.531 | 5.531 | 5.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -587.08144 -587.08144 -760.35382 -760.35382 335.20718 335.20718 10476442 10476442 4.0185143 4.0185143 34000 -588.63782 -588.63782 -770.94964 -770.94964 352.69458 352.69458 11039926 11039926 -0.51254796 -0.51254796 Loop time of 196.575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.604 hours/ns, 5.087 timesteps/s, 20.348 katom-step/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 | 196.39 | 196.39 | 196.39 | 0.0 | 99.91 Neigh | 0.05046 | 0.05046 | 0.05046 | 0.0 | 0.03 Comm | 0.0049262 | 0.0049262 | 0.0049262 | 0.0 | 0.00 Output | 7.5482e-05 | 7.5482e-05 | 7.5482e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.06 Other | | 0.009057 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 634 ave 634 max 634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874 Ave neighs/atom = 0.2185 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 332.992024396631, Press = 37.6096645084619 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 77 77 77 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.607 | 5.607 | 5.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -588.63782 -588.63782 -770.94964 -770.94964 352.69458 352.69458 11039926 11039926 -0.51254796 -0.51254796 35000 -587.34565 -587.34565 -760.28781 -760.28781 334.56835 334.56835 11622191 11622191 1.5936742 1.5936742 Loop time of 196.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.596 hours/ns, 5.088 timesteps/s, 20.351 katom-step/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 | 196.36 | 196.36 | 196.36 | 0.0 | 99.91 Neigh | 0.050711 | 0.050711 | 0.050711 | 0.0 | 0.03 Comm | 0.0049449 | 0.0049449 | 0.0049449 | 0.0 | 0.00 Output | 7.2055e-05 | 7.2055e-05 | 7.2055e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.06 Other | | 0.009127 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 625 ave 625 max 625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 840 Ave neighs/atom = 0.21 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 333.002819740136, Press = 36.6695555203911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 79 79 79 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.764 | 5.764 | 5.764 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -587.34565 -587.34565 -760.28781 -760.28781 334.56835 334.56835 11622191 11622191 1.5936742 1.5936742 36000 -584.40936 -584.40936 -756.63957 -756.63957 333.19102 333.19102 12225171 12225171 5.3594802 5.3594802 Loop time of 196.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.602 hours/ns, 5.087 timesteps/s, 20.349 katom-step/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 | 196.38 | 196.38 | 196.38 | 0.0 | 99.90 Neigh | 0.052855 | 0.052855 | 0.052855 | 0.0 | 0.03 Comm | 0.0049357 | 0.0049357 | 0.0049357 | 0.0 | 0.00 Output | 7.1685e-05 | 7.1685e-05 | 7.1685e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.06 Other | | 0.009084 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 607 ave 607 max 607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 884 Ave neighs/atom = 0.221 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 333.003121737743, Press = 35.7734482823233 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 80 80 80 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.846 | 5.846 | 5.846 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -584.40936 -584.40936 -756.63957 -756.63957 333.19102 333.19102 12225171 12225171 5.3594802 5.3594802 37000 -589.48046 -589.48046 -769.28406 -769.28406 347.84226 347.84226 12860469 12860469 0.077104767 0.077104767 Loop time of 196.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.597 hours/ns, 5.088 timesteps/s, 20.351 katom-step/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 | 196.36 | 196.36 | 196.36 | 0.0 | 99.90 Neigh | 0.05422 | 0.05422 | 0.05422 | 0.0 | 0.03 Comm | 0.0049852 | 0.0049852 | 0.0049852 | 0.0 | 0.00 Output | 7.4781e-05 | 7.4781e-05 | 7.4781e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.06 Other | | 0.009146 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 602 ave 602 max 602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 838 Ave neighs/atom = 0.2095 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 333.018727169927, Press = 34.920064092017 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 81 81 81 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.93 | 5.93 | 5.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -589.48046 -589.48046 -769.28406 -769.28406 347.84226 347.84226 12860469 12860469 0.077104767 0.077104767 38000 -588.23799 -588.23799 -758.28173 -758.28173 328.96114 328.96114 13509221 13509221 0.79648316 0.79648316 Loop time of 196.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.596 hours/ns, 5.088 timesteps/s, 20.351 katom-step/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 | 196.35 | 196.35 | 196.35 | 0.0 | 99.90 Neigh | 0.057275 | 0.057275 | 0.057275 | 0.0 | 0.03 Comm | 0.0049448 | 0.0049448 | 0.0049448 | 0.0 | 0.00 Output | 6.4671e-05 | 6.4671e-05 | 6.4671e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.06 Other | | 0.00915 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 774 ave 774 max 774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774 Ave neighs/atom = 0.1935 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 333.003772106971, Press = 34.1025492925464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 83 83 83 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 6.103 | 6.103 | 6.103 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -588.23799 -588.23799 -758.28173 -758.28173 328.96114 328.96114 13509221 13509221 0.79648316 0.79648316 39000 -581.96712 -581.96712 -765.75047 -765.75047 355.54136 355.54136 14174696 14174696 0.37232769 0.37232769 Loop time of 196.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.599 hours/ns, 5.088 timesteps/s, 20.351 katom-step/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 | 196.36 | 196.36 | 196.36 | 0.0 | 99.90 Neigh | 0.057782 | 0.057782 | 0.057782 | 0.0 | 0.03 Comm | 0.0048266 | 0.0048266 | 0.0048266 | 0.0 | 0.00 Output | 7.0382e-05 | 7.0382e-05 | 7.0382e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.06 Other | | 0.009147 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714 Ave neighs/atom = 0.1785 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 333.019639117734, Press = 33.3193469498972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 84 84 84 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 6.192 | 6.192 | 6.192 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -581.96712 -581.96712 -765.75047 -765.75047 355.54136 355.54136 14174696 14174696 0.37232769 0.37232769 40000 -584.41173 -584.41173 -763.82292 -763.82292 347.08312 347.08312 14866512 14866512 4.7467633 4.7467633 Loop time of 196.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.604 hours/ns, 5.087 timesteps/s, 20.349 katom-step/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 | 196.38 | 196.38 | 196.38 | 0.0 | 99.90 Neigh | 0.056453 | 0.056453 | 0.056453 | 0.0 | 0.03 Comm | 0.0050665 | 0.0050665 | 0.0050665 | 0.0 | 0.00 Output | 7.7656e-05 | 7.7656e-05 | 7.7656e-05 | 0.0 | 0.00 Modify | 0.12293 | 0.12293 | 0.12293 | 0.0 | 0.06 Other | | 0.009484 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 577 ave 577 max 577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716 ave 716 max 716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716 Ave neighs/atom = 0.179 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 333.008774410251, Press = 32.5719006000022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 85 85 85 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -584.41173 -584.41173 -763.82292 -763.82292 347.08312 347.08312 14866512 14866512 4.7467633 4.7467633 41000 -583.78712 -583.78712 -752.92304 -752.92304 327.2049 327.2049 15586083 15586083 7.9855212 7.9855212 Loop time of 196.636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.621 hours/ns, 5.086 timesteps/s, 20.342 katom-step/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 | 196.43 | 196.43 | 196.43 | 0.0 | 99.90 Neigh | 0.05988 | 0.05988 | 0.05988 | 0.0 | 0.03 Comm | 0.0059335 | 0.0059335 | 0.0059335 | 0.0 | 0.00 Output | 7.3047e-05 | 7.3047e-05 | 7.3047e-05 | 0.0 | 0.00 Modify | 0.12881 | 0.12881 | 0.12881 | 0.0 | 0.07 Other | | 0.01086 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750 Ave neighs/atom = 0.1875 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 333.00756083888, Press = 31.8553387806615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 87 87 87 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 6.473 | 6.473 | 6.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -583.78712 -583.78712 -752.92304 -752.92304 327.2049 327.2049 15586083 15586083 7.9855212 7.9855212 42000 -578.76409 -578.76409 -752.09753 -752.09753 335.3253 335.3253 16329456 16329456 4.2128297 4.2128297 Loop time of 196.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.608 hours/ns, 5.087 timesteps/s, 20.347 katom-step/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 | 196.38 | 196.38 | 196.38 | 0.0 | 99.90 Neigh | 0.06028 | 0.06028 | 0.06028 | 0.0 | 0.03 Comm | 0.0060107 | 0.0060107 | 0.0060107 | 0.0 | 0.00 Output | 8.2395e-05 | 8.2395e-05 | 8.2395e-05 | 0.0 | 0.00 Modify | 0.12903 | 0.12903 | 0.12903 | 0.0 | 0.07 Other | | 0.01084 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 579 ave 579 max 579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700 Ave neighs/atom = 0.175 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 333.011756391552, Press = 31.1670425257781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 88 88 88 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 6.571 | 6.571 | 6.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -578.76409 -578.76409 -752.09753 -752.09753 335.3253 335.3253 16329456 16329456 4.2128297 4.2128297 43000 -583.5399 -583.5399 -753.0041 -753.0041 327.83998 327.83998 17090881 17090881 3.3820667 3.3820667 Loop time of 196.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.610 hours/ns, 5.087 timesteps/s, 20.346 katom-step/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 | 196.39 | 196.39 | 196.39 | 0.0 | 99.89 Neigh | 0.061142 | 0.061142 | 0.061142 | 0.0 | 0.03 Comm | 0.0061352 | 0.0061352 | 0.0061352 | 0.0 | 0.00 Output | 8.1774e-05 | 8.1774e-05 | 8.1774e-05 | 0.0 | 0.00 Modify | 0.13005 | 0.13005 | 0.13005 | 0.0 | 0.07 Other | | 0.01111 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 638 ave 638 max 638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638 Ave neighs/atom = 0.1595 Neighbor list builds = 38 Dangerous builds = 0 ERROR: System volume 17090881.1394506 A^3 has become larger than 17077482.2901977 A^3. Aborting calculation. Total wall time: 2:21:29