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 = 3.7423393 3.7423393 3.7423393 Created orthogonal box = (0 0 0) to (37.423393 37.423393 37.423393) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (37.423393 37.423393 37.423393) create_atoms CPU = 0.000 seconds Initial system volume: 52411.848285638 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.04 | 17.04 | 17.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -63653.157 -63653.157 -63734.072 -63734.072 313.15 313.15 52411.848 52411.848 1648.7383 1648.7383 1000 -64816.26 -64816.26 -64896.648 -64896.648 311.1104 311.1104 52020.506 52020.506 -803.07754 -803.07754 Loop time of 12.1125 on 1 procs for 1000 steps with 2000 atoms Performance: 7.133 ns/day, 3.365 hours/ns, 82.560 timesteps/s, 165.119 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.786 | 11.786 | 11.786 | 0.0 | 97.30 Neigh | 0.17112 | 0.17112 | 0.17112 | 0.0 | 1.41 Comm | 0.064767 | 0.064767 | 0.064767 | 0.0 | 0.53 Output | 0.00010099 | 0.00010099 | 0.00010099 | 0.0 | 0.00 Modify | 0.072557 | 0.072557 | 0.072557 | 0.0 | 0.60 Other | | 0.01799 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79046e+06 ave 2.79046e+06 max 2.79046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790460 Ave neighs/atom = 1395.23 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 325.50727077039, Press = 56.131793645743 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -64816.26 -64816.26 -64896.648 -64896.648 311.1104 311.1104 52020.506 52020.506 -803.07754 -803.07754 2000 -64951.473 -64951.473 -65022.797 -65022.797 276.03163 276.03163 51972.364 51972.364 -8182.3635 -8182.3635 Loop time of 11.344 on 1 procs for 1000 steps with 2000 atoms Performance: 7.616 ns/day, 3.151 hours/ns, 88.152 timesteps/s, 176.304 katom-step/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 | 11.015 | 11.015 | 11.015 | 0.0 | 97.10 Neigh | 0.16872 | 0.16872 | 0.16872 | 0.0 | 1.49 Comm | 0.062577 | 0.062577 | 0.062577 | 0.0 | 0.55 Output | 4.9392e-05 | 4.9392e-05 | 4.9392e-05 | 0.0 | 0.00 Modify | 0.077731 | 0.077731 | 0.077731 | 0.0 | 0.69 Other | | 0.01983 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79399e+06 ave 2.79399e+06 max 2.79399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793994 Ave neighs/atom = 1396.997 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 316.755859637283, Press = -19.9520435560995 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -64951.473 -64951.473 -65022.797 -65022.797 276.03163 276.03163 51972.364 51972.364 -8182.3635 -8182.3635 3000 -64978.602 -64978.602 -65058.887 -65058.887 310.71191 310.71191 51942.55 51942.55 -1756.2719 -1756.2719 Loop time of 11.0568 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.071 hours/ns, 90.442 timesteps/s, 180.885 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 | 10.907 | 10.907 | 10.907 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060625 | 0.060625 | 0.060625 | 0.0 | 0.55 Output | 4.9612e-05 | 4.9612e-05 | 4.9612e-05 | 0.0 | 0.00 Modify | 0.070091 | 0.070091 | 0.070091 | 0.0 | 0.63 Other | | 0.01902 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79156e+06 ave 2.79156e+06 max 2.79156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791564 Ave neighs/atom = 1395.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.419481125986, Press = -2.92151622642749 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delas, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -64991.107 -64991.107 -65062.931 -65062.931 277.9659 277.9659 51916.771 51916.771 4211.3885 4211.3885 4000 -64980.801 -64980.801 -65053.838 -65053.838 282.66079 282.66079 51914.68 51914.68 6555.8558 6555.8558 Loop time of 11.4573 on 1 procs for 1000 steps with 2000 atoms Performance: 7.541 ns/day, 3.183 hours/ns, 87.280 timesteps/s, 174.561 katom-step/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 | 11.318 | 11.318 | 11.318 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058341 | 0.058341 | 0.058341 | 0.0 | 0.51 Output | 5.1997e-05 | 5.1997e-05 | 5.1997e-05 | 0.0 | 0.00 Modify | 0.066029 | 0.066029 | 0.066029 | 0.0 | 0.58 Other | | 0.01533 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79409e+06 ave 2.79409e+06 max 2.79409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794092 Ave neighs/atom = 1397.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.377669791067, Press = -12.4720912542431 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -64980.801 -64980.801 -65053.838 -65053.838 282.66079 282.66079 51914.68 51914.68 6555.8558 6555.8558 5000 -64969.166 -64969.166 -65043.184 -65043.184 286.45899 286.45899 51923.097 51923.097 5257.2188 5257.2188 Loop time of 11.0705 on 1 procs for 1000 steps with 2000 atoms Performance: 7.804 ns/day, 3.075 hours/ns, 90.330 timesteps/s, 180.660 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0585 | 0.0585 | 0.0585 | 0.0 | 0.53 Output | 4.8842e-05 | 4.8842e-05 | 4.8842e-05 | 0.0 | 0.00 Modify | 0.066308 | 0.066308 | 0.066308 | 0.0 | 0.60 Other | | 0.01726 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79468e+06 ave 2.79468e+06 max 2.79468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794676 Ave neighs/atom = 1397.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.896943720823, Press = -6.94500635312722 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -64969.166 -64969.166 -65043.184 -65043.184 286.45899 286.45899 51923.097 51923.097 5257.2188 5257.2188 6000 -64974.558 -64974.558 -65046.633 -65046.633 278.93791 278.93791 51929.375 51929.375 3140.7524 3140.7524 Loop time of 11.0958 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.124 timesteps/s, 180.248 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.954 | 10.954 | 10.954 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058264 | 0.058264 | 0.058264 | 0.0 | 0.53 Output | 3.192e-05 | 3.192e-05 | 3.192e-05 | 0.0 | 0.00 Modify | 0.06718 | 0.06718 | 0.06718 | 0.0 | 0.61 Other | | 0.01673 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79322e+06 ave 2.79322e+06 max 2.79322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793222 Ave neighs/atom = 1396.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.710898332156, Press = -7.70821322503651 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -64974.558 -64974.558 -65046.633 -65046.633 278.93791 278.93791 51929.375 51929.375 3140.7524 3140.7524 7000 -64988.482 -64988.482 -65057.86 -65057.86 268.49958 271.39102 51898.106 51898.106 11270.199 11270.199 Loop time of 11.1089 on 1 procs for 1000 steps with 2000 atoms Performance: 7.778 ns/day, 3.086 hours/ns, 90.018 timesteps/s, 180.035 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.966 | 10.966 | 10.966 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058158 | 0.058158 | 0.058158 | 0.0 | 0.52 Output | 7.5601e-05 | 7.5601e-05 | 7.5601e-05 | 0.0 | 0.00 Modify | 0.067786 | 0.067786 | 0.067786 | 0.0 | 0.61 Other | | 0.01669 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79275e+06 ave 2.79275e+06 max 2.79275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792748 Ave neighs/atom = 1396.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.868472188229, Press = 1159.98747194275 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -64993.07 -64993.07 -65063.195 -65063.195 271.39102 271.39102 51898.106 51898.106 11270.199 11270.199 8000 -64990.727 -64990.727 -65055.893 -65055.893 252.19938 252.19938 51885.558 51885.558 15843.204 15843.204 Loop time of 11.231 on 1 procs for 1000 steps with 2000 atoms Performance: 7.693 ns/day, 3.120 hours/ns, 89.039 timesteps/s, 178.078 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.089 | 11.089 | 11.089 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058062 | 0.058062 | 0.058062 | 0.0 | 0.52 Output | 7.2325e-05 | 7.2325e-05 | 7.2325e-05 | 0.0 | 0.00 Modify | 0.067467 | 0.067467 | 0.067467 | 0.0 | 0.60 Other | | 0.01644 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79392e+06 ave 2.79392e+06 max 2.79392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793920 Ave neighs/atom = 1396.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.735727021787, Press = 1426.76210218973 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -64990.727 -64990.727 -65055.893 -65055.893 252.19938 252.19938 51885.558 51885.558 15843.204 15843.204 9000 -64993.971 -64993.971 -65063.395 -65063.395 268.67924 268.67924 51910.963 51910.963 6459.1974 6459.1974 Loop time of 11.2135 on 1 procs for 1000 steps with 2000 atoms Performance: 7.705 ns/day, 3.115 hours/ns, 89.179 timesteps/s, 178.357 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057604 | 0.057604 | 0.057604 | 0.0 | 0.51 Output | 3.2611e-05 | 3.2611e-05 | 3.2611e-05 | 0.0 | 0.00 Modify | 0.068522 | 0.068522 | 0.068522 | 0.0 | 0.61 Other | | 0.01637 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79391e+06 ave 2.79391e+06 max 2.79391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793906 Ave neighs/atom = 1396.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.724254977021, Press = 1210.98274515033 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -64993.971 -64993.971 -65063.395 -65063.395 268.67924 268.67924 51910.963 51910.963 6459.1974 6459.1974 10000 -64991.052 -64991.052 -65056.052 -65056.052 251.55615 251.55615 51903.788 51903.788 9700.742 9700.742 Loop time of 11.4373 on 1 procs for 1000 steps with 2000 atoms Performance: 7.554 ns/day, 3.177 hours/ns, 87.433 timesteps/s, 174.867 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0621 | 0.0621 | 0.0621 | 0.0 | 0.54 Output | 3.8632e-05 | 3.8632e-05 | 3.8632e-05 | 0.0 | 0.00 Modify | 0.072141 | 0.072141 | 0.072141 | 0.0 | 0.63 Other | | 0.01844 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79396e+06 ave 2.79396e+06 max 2.79396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793964 Ave neighs/atom = 1396.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.614445737848, Press = 1196.4311376269 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -64991.052 -64991.052 -65056.052 -65056.052 251.55615 251.55615 51903.788 51903.788 9700.742 9700.742 11000 -64993.571 -64993.571 -65059.285 -65059.285 254.32246 254.32246 51906.979 51906.979 8358.7616 8358.7616 Loop time of 11.2479 on 1 procs for 1000 steps with 2000 atoms Performance: 7.681 ns/day, 3.124 hours/ns, 88.906 timesteps/s, 177.811 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062597 | 0.062597 | 0.062597 | 0.0 | 0.56 Output | 3.8221e-05 | 3.8221e-05 | 3.8221e-05 | 0.0 | 0.00 Modify | 0.072421 | 0.072421 | 0.072421 | 0.0 | 0.64 Other | | 0.01932 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79458e+06 ave 2.79458e+06 max 2.79458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794576 Ave neighs/atom = 1397.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.56371150793, Press = 1084.17876202471 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -64993.571 -64993.571 -65059.285 -65059.285 254.32246 254.32246 51906.979 51906.979 8358.7616 8358.7616 12000 -64988.683 -64988.683 -65057.237 -65057.237 265.31259 265.31259 51974.002 51974.002 -12660.019 -12660.019 Loop time of 11.0822 on 1 procs for 1000 steps with 2000 atoms Performance: 7.796 ns/day, 3.078 hours/ns, 90.235 timesteps/s, 180.469 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055986 | 0.055986 | 0.055986 | 0.0 | 0.51 Output | 5.1246e-05 | 5.1246e-05 | 5.1246e-05 | 0.0 | 0.00 Modify | 0.063831 | 0.063831 | 0.063831 | 0.0 | 0.58 Other | | 0.01404 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79401e+06 ave 2.79401e+06 max 2.79401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794014 Ave neighs/atom = 1397.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.5187821499, Press = 922.427780429586 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -64988.683 -64988.683 -65057.237 -65057.237 265.31259 265.31259 51974.002 51974.002 -12660.019 -12660.019 13000 -64991.344 -64991.344 -65054.278 -65054.278 243.56103 243.56103 51960.1 51960.1 -7323.9562 -7323.9562 Loop time of 10.9823 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.056 timesteps/s, 182.111 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05291 | 0.05291 | 0.05291 | 0.0 | 0.48 Output | 4.4082e-05 | 4.4082e-05 | 4.4082e-05 | 0.0 | 0.00 Modify | 0.06047 | 0.06047 | 0.06047 | 0.0 | 0.55 Other | | 0.01135 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7912e+06 ave 2.7912e+06 max 2.7912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791198 Ave neighs/atom = 1395.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.485667622748, Press = 984.873934976629 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -64991.344 -64991.344 -65054.278 -65054.278 243.56103 243.56103 51960.1 51960.1 -7323.9562 -7323.9562 14000 -64997.37 -64997.37 -65060.617 -65060.617 244.77245 244.77245 51939.808 51939.808 -2412.8777 -2412.8777 Loop time of 11.4193 on 1 procs for 1000 steps with 2000 atoms Performance: 7.566 ns/day, 3.172 hours/ns, 87.571 timesteps/s, 175.142 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.28 | 11.28 | 11.28 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058051 | 0.058051 | 0.058051 | 0.0 | 0.51 Output | 3.9184e-05 | 3.9184e-05 | 3.9184e-05 | 0.0 | 0.00 Modify | 0.066473 | 0.066473 | 0.066473 | 0.0 | 0.58 Other | | 0.01458 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79227e+06 ave 2.79227e+06 max 2.79227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792272 Ave neighs/atom = 1396.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446407974115, Press = 1160.4521873897 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -64997.37 -64997.37 -65060.617 -65060.617 244.77245 244.77245 51939.808 51939.808 -2412.8777 -2412.8777 15000 -64991.43 -64991.43 -65058.027 -65058.027 257.73801 257.73801 51977.429 51977.429 -13511.237 -13511.237 Loop time of 11.2207 on 1 procs for 1000 steps with 2000 atoms Performance: 7.700 ns/day, 3.117 hours/ns, 89.121 timesteps/s, 178.242 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.068 | 11.068 | 11.068 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062672 | 0.062672 | 0.062672 | 0.0 | 0.56 Output | 4.2279e-05 | 4.2279e-05 | 4.2279e-05 | 0.0 | 0.00 Modify | 0.071078 | 0.071078 | 0.071078 | 0.0 | 0.63 Other | | 0.01931 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79222e+06 ave 2.79222e+06 max 2.79222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792220 Ave neighs/atom = 1396.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415541861582, Press = 1279.81854810127 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -64991.43 -64991.43 -65058.027 -65058.027 257.73801 257.73801 51977.429 51977.429 -13511.237 -13511.237 16000 -64989.728 -64989.728 -65053.996 -65053.996 248.7245 248.7245 51945.916 51945.916 -2141.1053 -2141.1053 Loop time of 11.3046 on 1 procs for 1000 steps with 2000 atoms Performance: 7.643 ns/day, 3.140 hours/ns, 88.459 timesteps/s, 176.919 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064072 | 0.064072 | 0.064072 | 0.0 | 0.57 Output | 3.755e-05 | 3.755e-05 | 3.755e-05 | 0.0 | 0.00 Modify | 0.071689 | 0.071689 | 0.071689 | 0.0 | 0.63 Other | | 0.01966 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78988e+06 ave 2.78988e+06 max 2.78988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789876 Ave neighs/atom = 1394.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396076674209, Press = 1171.73760328783 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -64989.728 -64989.728 -65053.996 -65053.996 248.7245 248.7245 51945.916 51945.916 -2141.1053 -2141.1053 17000 -64999.744 -64999.744 -65061.778 -65061.778 240.0776 240.0776 51916.456 51916.456 5250.9796 5250.9796 Loop time of 11.1861 on 1 procs for 1000 steps with 2000 atoms Performance: 7.724 ns/day, 3.107 hours/ns, 89.396 timesteps/s, 178.793 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.031 | 11.031 | 11.031 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063003 | 0.063003 | 0.063003 | 0.0 | 0.56 Output | 0.00019361 | 0.00019361 | 0.00019361 | 0.0 | 0.00 Modify | 0.071858 | 0.071858 | 0.071858 | 0.0 | 0.64 Other | | 0.01958 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79158e+06 ave 2.79158e+06 max 2.79158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791580 Ave neighs/atom = 1395.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.345034961641, Press = 1072.23798335302 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -64999.744 -64999.744 -65061.778 -65061.778 240.0776 240.0776 51916.456 51916.456 5250.9796 5250.9796 18000 -64995.595 -64995.595 -65063.629 -65063.629 263.29981 263.29981 51911.377 51911.377 6757.6095 6757.6095 Loop time of 11.3181 on 1 procs for 1000 steps with 2000 atoms Performance: 7.634 ns/day, 3.144 hours/ns, 88.354 timesteps/s, 176.709 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063416 | 0.063416 | 0.063416 | 0.0 | 0.56 Output | 5.0775e-05 | 5.0775e-05 | 5.0775e-05 | 0.0 | 0.00 Modify | 0.072484 | 0.072484 | 0.072484 | 0.0 | 0.64 Other | | 0.01986 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79386e+06 ave 2.79386e+06 max 2.79386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793856 Ave neighs/atom = 1396.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.316753278719, Press = 1004.69417243499 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -64995.595 -64995.595 -65063.629 -65063.629 263.29981 263.29981 51911.377 51911.377 6757.6095 6757.6095 19000 -64993.289 -64993.289 -65059.199 -65059.199 255.07775 255.07775 51927.661 51927.661 1795.3138 1795.3138 Loop time of 11.3964 on 1 procs for 1000 steps with 2000 atoms Performance: 7.581 ns/day, 3.166 hours/ns, 87.747 timesteps/s, 175.494 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06314 | 0.06314 | 0.06314 | 0.0 | 0.55 Output | 4.2279e-05 | 4.2279e-05 | 4.2279e-05 | 0.0 | 0.00 Modify | 0.072382 | 0.072382 | 0.072382 | 0.0 | 0.64 Other | | 0.01968 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79439e+06 ave 2.79439e+06 max 2.79439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794390 Ave neighs/atom = 1397.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.290636196895, Press = 779.946898994998 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -64993.289 -64993.289 -65059.199 -65059.199 255.07775 255.07775 51927.661 51927.661 1795.3138 1795.3138 20000 -64992.292 -64992.292 -65060.859 -65060.859 265.36233 265.36233 51925.107 51925.107 1974.3784 1974.3784 Loop time of 11.6134 on 1 procs for 1000 steps with 2000 atoms Performance: 7.440 ns/day, 3.226 hours/ns, 86.108 timesteps/s, 172.215 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064172 | 0.064172 | 0.064172 | 0.0 | 0.55 Output | 4.2219e-05 | 4.2219e-05 | 4.2219e-05 | 0.0 | 0.00 Modify | 0.073672 | 0.073672 | 0.073672 | 0.0 | 0.63 Other | | 0.01914 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79263e+06 ave 2.79263e+06 max 2.79263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792630 Ave neighs/atom = 1396.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.29219692904, Press = 953.510336317304 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -64992.292 -64992.292 -65060.859 -65060.859 265.36233 265.36233 51925.107 51925.107 1974.3784 1974.3784 21000 -64991.427 -64991.427 -65057.369 -65057.369 255.20359 255.20359 51938.304 51938.304 -1067.2698 -1067.2698 Loop time of 11.6801 on 1 procs for 1000 steps with 2000 atoms Performance: 7.397 ns/day, 3.244 hours/ns, 85.616 timesteps/s, 171.231 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063888 | 0.063888 | 0.063888 | 0.0 | 0.55 Output | 5.2859e-05 | 5.2859e-05 | 5.2859e-05 | 0.0 | 0.00 Modify | 0.073652 | 0.073652 | 0.073652 | 0.0 | 0.63 Other | | 0.01969 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79379e+06 ave 2.79379e+06 max 2.79379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793792 Ave neighs/atom = 1396.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.289773497213, Press = 995.247442832865 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -64991.427 -64991.427 -65057.369 -65057.369 255.20359 255.20359 51938.304 51938.304 -1067.2698 -1067.2698 22000 -64992.407 -64992.407 -65057.991 -65057.991 253.81403 253.81403 51937.371 51937.371 -623.19421 -623.19421 Loop time of 11.3214 on 1 procs for 1000 steps with 2000 atoms Performance: 7.632 ns/day, 3.145 hours/ns, 88.329 timesteps/s, 176.657 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062824 | 0.062824 | 0.062824 | 0.0 | 0.55 Output | 4.1327e-05 | 4.1327e-05 | 4.1327e-05 | 0.0 | 0.00 Modify | 0.071896 | 0.071896 | 0.071896 | 0.0 | 0.64 Other | | 0.01932 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7925e+06 ave 2.7925e+06 max 2.7925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792496 Ave neighs/atom = 1396.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.262287169361, Press = 833.72218289449 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -64992.407 -64992.407 -65057.991 -65057.991 253.81403 253.81403 51937.371 51937.371 -623.19421 -623.19421 23000 -64991.427 -64991.427 -65055.574 -65055.574 248.25641 248.25641 51970.813 51970.813 -11139.751 -11139.751 Loop time of 11.1058 on 1 procs for 1000 steps with 2000 atoms Performance: 7.780 ns/day, 3.085 hours/ns, 90.043 timesteps/s, 180.086 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061933 | 0.061933 | 0.061933 | 0.0 | 0.56 Output | 3.6849e-05 | 3.6849e-05 | 3.6849e-05 | 0.0 | 0.00 Modify | 0.069492 | 0.069492 | 0.069492 | 0.0 | 0.63 Other | | 0.01893 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79256e+06 ave 2.79256e+06 max 2.79256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792562 Ave neighs/atom = 1396.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.261899371641, Press = 789.987361732508 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -64991.427 -64991.427 -65055.574 -65055.574 248.25641 248.25641 51970.813 51970.813 -11139.751 -11139.751 24000 -64993.265 -64993.265 -65059.074 -65059.074 254.68593 254.68593 51947.786 51947.786 -4310.3132 -4310.3132 Loop time of 11.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.217 timesteps/s, 180.434 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058696 | 0.058696 | 0.058696 | 0.0 | 0.53 Output | 8.6472e-05 | 8.6472e-05 | 8.6472e-05 | 0.0 | 0.00 Modify | 0.06885 | 0.06885 | 0.06885 | 0.0 | 0.62 Other | | 0.01711 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7915e+06 ave 2.7915e+06 max 2.7915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791498 Ave neighs/atom = 1395.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264353874501, Press = 849.461696045258 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -64993.265 -64993.265 -65059.074 -65059.074 254.68593 254.68593 51947.786 51947.786 -4310.3132 -4310.3132 25000 -64990.391 -64990.391 -65053.806 -65053.806 245.42369 245.42369 51937.606 51937.606 -231.31234 -231.31234 Loop time of 11.2681 on 1 procs for 1000 steps with 2000 atoms Performance: 7.668 ns/day, 3.130 hours/ns, 88.746 timesteps/s, 177.493 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.128 | 11.128 | 11.128 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058227 | 0.058227 | 0.058227 | 0.0 | 0.52 Output | 3.9634e-05 | 3.9634e-05 | 3.9634e-05 | 0.0 | 0.00 Modify | 0.066274 | 0.066274 | 0.066274 | 0.0 | 0.59 Other | | 0.0151 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792458 Ave neighs/atom = 1396.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.237373079056, Press = 940.705395280925 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -64990.391 -64990.391 -65053.806 -65053.806 245.42369 245.42369 51937.606 51937.606 -231.31234 -231.31234 26000 -64993.68 -64993.68 -65059.355 -65059.355 254.17024 254.17024 51939.742 51939.742 -2118.2406 -2118.2406 Loop time of 11.1261 on 1 procs for 1000 steps with 2000 atoms Performance: 7.766 ns/day, 3.091 hours/ns, 89.879 timesteps/s, 179.758 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063697 | 0.063697 | 0.063697 | 0.0 | 0.57 Output | 4.0335e-05 | 4.0335e-05 | 4.0335e-05 | 0.0 | 0.00 Modify | 0.070238 | 0.070238 | 0.070238 | 0.0 | 0.63 Other | | 0.02018 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79244e+06 ave 2.79244e+06 max 2.79244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792444 Ave neighs/atom = 1396.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.270131768391, Press = 810.613841888044 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -64993.68 -64993.68 -65059.355 -65059.355 254.17024 254.17024 51939.742 51939.742 -2118.2406 -2118.2406 27000 -64992.421 -64992.421 -65057.037 -65057.037 250.07127 250.07127 51920.034 51920.034 4842.3748 4842.3748 Loop time of 11.1521 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.669 timesteps/s, 179.339 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065137 | 0.065137 | 0.065137 | 0.0 | 0.58 Output | 3.9074e-05 | 3.9074e-05 | 3.9074e-05 | 0.0 | 0.00 Modify | 0.070948 | 0.070948 | 0.070948 | 0.0 | 0.64 Other | | 0.02054 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79227e+06 ave 2.79227e+06 max 2.79227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792272 Ave neighs/atom = 1396.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.266951695484, Press = 736.884573652652 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -64992.421 -64992.421 -65057.037 -65057.037 250.07127 250.07127 51920.034 51920.034 4842.3748 4842.3748 28000 -64991.759 -64991.759 -65058.276 -65058.276 257.42805 257.42805 51929.041 51929.041 1520.3754 1520.3754 Loop time of 11.129 on 1 procs for 1000 steps with 2000 atoms Performance: 7.764 ns/day, 3.091 hours/ns, 89.856 timesteps/s, 179.711 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.973 | 10.973 | 10.973 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064509 | 0.064509 | 0.064509 | 0.0 | 0.58 Output | 3.721e-05 | 3.721e-05 | 3.721e-05 | 0.0 | 0.00 Modify | 0.071015 | 0.071015 | 0.071015 | 0.0 | 0.64 Other | | 0.02027 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79381e+06 ave 2.79381e+06 max 2.79381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793814 Ave neighs/atom = 1396.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.265371283679, Press = 627.943589576605 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -64991.759 -64991.759 -65058.276 -65058.276 257.42805 257.42805 51929.041 51929.041 1520.3754 1520.3754 29000 -64990.026 -64990.026 -65059.648 -65059.648 269.44275 269.44275 51915.359 51915.359 5728.1562 5728.1562 Loop time of 11.147 on 1 procs for 1000 steps with 2000 atoms Performance: 7.751 ns/day, 3.096 hours/ns, 89.710 timesteps/s, 179.421 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065546 | 0.065546 | 0.065546 | 0.0 | 0.59 Output | 5.2509e-05 | 5.2509e-05 | 5.2509e-05 | 0.0 | 0.00 Modify | 0.071077 | 0.071077 | 0.071077 | 0.0 | 0.64 Other | | 0.02045 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79327e+06 ave 2.79327e+06 max 2.79327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793266 Ave neighs/atom = 1396.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.250224132371, Press = 625.924402380878 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -64990.026 -64990.026 -65059.648 -65059.648 269.44275 269.44275 51915.359 51915.359 5728.1562 5728.1562 30000 -64992.452 -64992.452 -65058.542 -65058.542 255.77229 255.77229 51895.389 51895.389 12064.653 12064.653 Loop time of 11.1257 on 1 procs for 1000 steps with 2000 atoms Performance: 7.766 ns/day, 3.090 hours/ns, 89.882 timesteps/s, 179.765 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063634 | 0.063634 | 0.063634 | 0.0 | 0.57 Output | 3.9113e-05 | 3.9113e-05 | 3.9113e-05 | 0.0 | 0.00 Modify | 0.071133 | 0.071133 | 0.071133 | 0.0 | 0.64 Other | | 0.01992 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79372e+06 ave 2.79372e+06 max 2.79372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793724 Ave neighs/atom = 1396.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.247652548146, Press = 586.035886759948 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -64992.452 -64992.452 -65058.542 -65058.542 255.77229 255.77229 51895.389 51895.389 12064.653 12064.653 31000 -64994.906 -64994.906 -65057.957 -65057.957 244.01496 244.01496 51921.866 51921.866 3723.937 3723.937 Loop time of 11.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 7.810 ns/day, 3.073 hours/ns, 90.389 timesteps/s, 180.778 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058353 | 0.058353 | 0.058353 | 0.0 | 0.53 Output | 3.1849e-05 | 3.1849e-05 | 3.1849e-05 | 0.0 | 0.00 Modify | 0.068635 | 0.068635 | 0.068635 | 0.0 | 0.62 Other | | 0.01682 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79502e+06 ave 2.79502e+06 max 2.79502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795024 Ave neighs/atom = 1397.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.236531709198, Press = 676.444360844607 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -64994.906 -64994.906 -65057.957 -65057.957 244.01496 244.01496 51921.866 51921.866 3723.937 3723.937 32000 -64988.67 -64988.67 -65054.999 -65054.999 256.69637 256.69637 51948.005 51948.005 -3421.6034 -3421.6034 Loop time of 11.2214 on 1 procs for 1000 steps with 2000 atoms Performance: 7.700 ns/day, 3.117 hours/ns, 89.116 timesteps/s, 178.232 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.074 | 11.074 | 11.074 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060337 | 0.060337 | 0.060337 | 0.0 | 0.54 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.069585 | 0.069585 | 0.069585 | 0.0 | 0.62 Other | | 0.01762 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79394e+06 ave 2.79394e+06 max 2.79394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793944 Ave neighs/atom = 1396.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.250172041137, Press = 677.769478941298 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -64988.67 -64988.67 -65054.999 -65054.999 256.69637 256.69637 51948.005 51948.005 -3421.6034 -3421.6034 33000 -64991.309 -64991.309 -65055.428 -65055.428 248.15039 248.15039 51962.047 51962.047 -8261.2403 -8261.2403 Loop time of 11.0557 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.451 timesteps/s, 180.902 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058327 | 0.058327 | 0.058327 | 0.0 | 0.53 Output | 3.5085e-05 | 3.5085e-05 | 3.5085e-05 | 0.0 | 0.00 Modify | 0.068276 | 0.068276 | 0.068276 | 0.0 | 0.62 Other | | 0.01658 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7918e+06 ave 2.7918e+06 max 2.7918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791800 Ave neighs/atom = 1395.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.250065179653, Press = 603.473419999264 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -64991.309 -64991.309 -65055.428 -65055.428 248.15039 248.15039 51962.047 51962.047 -8261.2403 -8261.2403 34000 -64991.28 -64991.28 -65057.982 -65057.982 258.14628 258.14628 51957.561 51957.561 -6800.1694 -6800.1694 Loop time of 11.3672 on 1 procs for 1000 steps with 2000 atoms Performance: 7.601 ns/day, 3.158 hours/ns, 87.973 timesteps/s, 175.945 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.216 | 11.216 | 11.216 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.54 Output | 5.3841e-05 | 5.3841e-05 | 5.3841e-05 | 0.0 | 0.00 Modify | 0.070584 | 0.070584 | 0.070584 | 0.0 | 0.62 Other | | 0.0182 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79135e+06 ave 2.79135e+06 max 2.79135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791348 Ave neighs/atom = 1395.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.257894911168, Press = 617.187911451781 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -64991.28 -64991.28 -65057.982 -65057.982 258.14628 258.14628 51957.561 51957.561 -6800.1694 -6800.1694 35000 -64991.713 -64991.713 -65056.236 -65056.236 249.712 249.712 52010.352 52010.352 -23410.934 -23410.934 Loop time of 11.0685 on 1 procs for 1000 steps with 2000 atoms Performance: 7.806 ns/day, 3.075 hours/ns, 90.347 timesteps/s, 180.693 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05859 | 0.05859 | 0.05859 | 0.0 | 0.53 Output | 3.7641e-05 | 3.7641e-05 | 3.7641e-05 | 0.0 | 0.00 Modify | 0.067923 | 0.067923 | 0.067923 | 0.0 | 0.61 Other | | 0.01697 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79162e+06 ave 2.79162e+06 max 2.79162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791618 Ave neighs/atom = 1395.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.258686889583, Press = 625.376135361718 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -64991.713 -64991.713 -65056.236 -65056.236 249.712 249.712 52010.352 52010.352 -23410.934 -23410.934 36000 -64990.522 -64990.522 -65056.737 -65056.737 256.25888 256.25888 51948.114 51948.114 -4175.0696 -4175.0696 Loop time of 11.1623 on 1 procs for 1000 steps with 2000 atoms Performance: 7.740 ns/day, 3.101 hours/ns, 89.587 timesteps/s, 179.175 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.014 | 11.014 | 11.014 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060032 | 0.060032 | 0.060032 | 0.0 | 0.54 Output | 4.1287e-05 | 4.1287e-05 | 4.1287e-05 | 0.0 | 0.00 Modify | 0.070093 | 0.070093 | 0.070093 | 0.0 | 0.63 Other | | 0.01776 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78908e+06 ave 2.78908e+06 max 2.78908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789080 Ave neighs/atom = 1394.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.253401157122, Press = 534.966411195042 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -64990.522 -64990.522 -65056.737 -65056.737 256.25888 256.25888 51948.114 51948.114 -4175.0696 -4175.0696 37000 -64992.62 -64992.62 -65057.361 -65057.361 250.55309 250.55309 51941.044 51941.044 -1744.4537 -1744.4537 Loop time of 11.2059 on 1 procs for 1000 steps with 2000 atoms Performance: 7.710 ns/day, 3.113 hours/ns, 89.238 timesteps/s, 178.477 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062656 | 0.062656 | 0.062656 | 0.0 | 0.56 Output | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.00 Modify | 0.070478 | 0.070478 | 0.070478 | 0.0 | 0.63 Other | | 0.01911 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79271e+06 ave 2.79271e+06 max 2.79271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792710 Ave neighs/atom = 1396.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.258446955326, Press = 621.951856689747 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -64992.62 -64992.62 -65057.361 -65057.361 250.55309 250.55309 51941.044 51941.044 -1744.4537 -1744.4537 38000 -64993.338 -64993.338 -65055.314 -65055.314 239.8549 239.8549 51901.707 51901.707 10491.501 10491.501 Loop time of 11.2275 on 1 procs for 1000 steps with 2000 atoms Performance: 7.695 ns/day, 3.119 hours/ns, 89.067 timesteps/s, 178.134 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.079 | 11.079 | 11.079 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060319 | 0.060319 | 0.060319 | 0.0 | 0.54 Output | 3.8873e-05 | 3.8873e-05 | 3.8873e-05 | 0.0 | 0.00 Modify | 0.070087 | 0.070087 | 0.070087 | 0.0 | 0.62 Other | | 0.01791 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7927e+06 ave 2.7927e+06 max 2.7927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792700 Ave neighs/atom = 1396.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.250997430433, Press = 680.090259186977 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -64993.338 -64993.338 -65055.314 -65055.314 239.8549 239.8549 51901.707 51901.707 10491.501 10491.501 39000 -64990.562 -64990.562 -65057.899 -65057.899 260.60244 260.60244 51911.452 51911.452 6758.8636 6758.8636 Loop time of 11.4266 on 1 procs for 1000 steps with 2000 atoms Performance: 7.561 ns/day, 3.174 hours/ns, 87.515 timesteps/s, 175.030 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.28 | 11.28 | 11.28 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059788 | 0.059788 | 0.059788 | 0.0 | 0.52 Output | 3.8402e-05 | 3.8402e-05 | 3.8402e-05 | 0.0 | 0.00 Modify | 0.06988 | 0.06988 | 0.06988 | 0.0 | 0.61 Other | | 0.01714 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79447e+06 ave 2.79447e+06 max 2.79447e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794468 Ave neighs/atom = 1397.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.26415117024, Press = 627.764260440473 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -64990.562 -64990.562 -65057.899 -65057.899 260.60244 260.60244 51911.452 51911.452 6758.8636 6758.8636 40000 -64991.863 -64991.863 -65057.772 -65057.772 255.0766 255.0766 51884.594 51884.594 16089.761 16089.761 Loop time of 10.9753 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.114 timesteps/s, 182.227 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053548 | 0.053548 | 0.053548 | 0.0 | 0.49 Output | 4.8401e-05 | 4.8401e-05 | 4.8401e-05 | 0.0 | 0.00 Modify | 0.060571 | 0.060571 | 0.060571 | 0.0 | 0.55 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79419e+06 ave 2.79419e+06 max 2.79419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794190 Ave neighs/atom = 1397.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.260362602491, Press = 611.884642737914 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -64991.863 -64991.863 -65057.772 -65057.772 255.0766 255.0766 51884.594 51884.594 16089.761 16089.761 41000 -64993.419 -64993.419 -65058.577 -65058.577 252.16758 252.16758 51912.695 51912.695 6876.9366 6876.9366 Loop time of 11.4143 on 1 procs for 1000 steps with 2000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.609 timesteps/s, 175.219 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057202 | 0.057202 | 0.057202 | 0.0 | 0.50 Output | 9.7372e-05 | 9.7372e-05 | 9.7372e-05 | 0.0 | 0.00 Modify | 0.064199 | 0.064199 | 0.064199 | 0.0 | 0.56 Other | | 0.01333 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79497e+06 ave 2.79497e+06 max 2.79497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794966 Ave neighs/atom = 1397.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.247926250406, Press = 669.568915352636 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -64993.419 -64993.419 -65058.577 -65058.577 252.16758 252.16758 51912.695 51912.695 6876.9366 6876.9366 42000 -64993.578 -64993.578 -65059.089 -65059.089 253.53442 253.53442 51911.005 51911.005 7246.1665 7246.1665 Loop time of 11.1511 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.677 timesteps/s, 179.355 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11 | 11 | 11 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.55 Output | 3.9403e-05 | 3.9403e-05 | 3.9403e-05 | 0.0 | 0.00 Modify | 0.070167 | 0.070167 | 0.070167 | 0.0 | 0.63 Other | | 0.0188 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79395e+06 ave 2.79395e+06 max 2.79395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793950 Ave neighs/atom = 1396.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239515500391, Press = 634.343473265293 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -64993.578 -64993.578 -65059.089 -65059.089 253.53442 253.53442 51911.005 51911.005 7246.1665 7246.1665 43000 -64992.756 -64992.756 -65056.844 -65056.844 248.02734 248.02734 51959.352 51959.352 -7263.3485 -7263.3485 Loop time of 11.4041 on 1 procs for 1000 steps with 2000 atoms Performance: 7.576 ns/day, 3.168 hours/ns, 87.688 timesteps/s, 175.375 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.252 | 11.252 | 11.252 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062234 | 0.062234 | 0.062234 | 0.0 | 0.55 Output | 3.5797e-05 | 3.5797e-05 | 3.5797e-05 | 0.0 | 0.00 Modify | 0.071703 | 0.071703 | 0.071703 | 0.0 | 0.63 Other | | 0.01851 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79388e+06 ave 2.79388e+06 max 2.79388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793876 Ave neighs/atom = 1396.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.229214007619, Press = 598.234115677611 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -64992.756 -64992.756 -65056.844 -65056.844 248.02734 248.02734 51959.352 51959.352 -7263.3485 -7263.3485 44000 -64990.724 -64990.724 -65057.727 -65057.727 259.30895 259.30895 51968.242 51968.242 -10547.779 -10547.779 Loop time of 11.205 on 1 procs for 1000 steps with 2000 atoms Performance: 7.711 ns/day, 3.112 hours/ns, 89.246 timesteps/s, 178.492 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.05 | 11.05 | 11.05 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06399 | 0.06399 | 0.06399 | 0.0 | 0.57 Output | 3.5226e-05 | 3.5226e-05 | 3.5226e-05 | 0.0 | 0.00 Modify | 0.07081 | 0.07081 | 0.07081 | 0.0 | 0.63 Other | | 0.01992 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7914e+06 ave 2.7914e+06 max 2.7914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791396 Ave neighs/atom = 1395.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.22430072294, Press = 592.272590495198 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -64990.724 -64990.724 -65057.727 -65057.727 259.30895 259.30895 51968.242 51968.242 -10547.779 -10547.779 45000 -64993.306 -64993.306 -65058.757 -65058.757 253.30457 253.30457 51967.147 51967.147 -10211.589 -10211.589 Loop time of 11.2172 on 1 procs for 1000 steps with 2000 atoms Performance: 7.702 ns/day, 3.116 hours/ns, 89.149 timesteps/s, 178.297 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.07 | 11.07 | 11.07 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060014 | 0.060014 | 0.060014 | 0.0 | 0.54 Output | 5.8971e-05 | 5.8971e-05 | 5.8971e-05 | 0.0 | 0.00 Modify | 0.069829 | 0.069829 | 0.069829 | 0.0 | 0.62 Other | | 0.01772 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79121e+06 ave 2.79121e+06 max 2.79121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791210 Ave neighs/atom = 1395.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.226628938683, Press = 507.576319263608 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -64993.306 -64993.306 -65058.757 -65058.757 253.30457 253.30457 51967.147 51967.147 -10211.589 -10211.589 46000 -64991.11 -64991.11 -65056.849 -65056.849 254.41636 254.41636 51997.149 51997.149 -19816.183 -19816.183 Loop time of 11.108 on 1 procs for 1000 steps with 2000 atoms Performance: 7.778 ns/day, 3.086 hours/ns, 90.026 timesteps/s, 180.051 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060931 | 0.060931 | 0.060931 | 0.0 | 0.55 Output | 3.8301e-05 | 3.8301e-05 | 3.8301e-05 | 0.0 | 0.00 Modify | 0.070074 | 0.070074 | 0.070074 | 0.0 | 0.63 Other | | 0.01823 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79118e+06 ave 2.79118e+06 max 2.79118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791176 Ave neighs/atom = 1395.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215309325179, Press = 486.425974030763 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -64991.11 -64991.11 -65056.849 -65056.849 254.41636 254.41636 51997.149 51997.149 -19816.183 -19816.183 47000 -64991.888 -64991.888 -65057.141 -65057.141 252.53574 252.53574 51965.917 51965.917 -9704.9725 -9704.9725 Loop time of 11.083 on 1 procs for 1000 steps with 2000 atoms Performance: 7.796 ns/day, 3.079 hours/ns, 90.228 timesteps/s, 180.457 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059032 | 0.059032 | 0.059032 | 0.0 | 0.53 Output | 3.747e-05 | 3.747e-05 | 3.747e-05 | 0.0 | 0.00 Modify | 0.068457 | 0.068457 | 0.068457 | 0.0 | 0.62 Other | | 0.01731 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16516 ave 16516 max 16516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79044e+06 ave 2.79044e+06 max 2.79044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790442 Ave neighs/atom = 1395.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.225727938617, Press = 522.1691137994 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -64991.888 -64991.888 -65057.141 -65057.141 252.53574 252.53574 51965.917 51965.917 -9704.9725 -9704.9725 48000 -64989.956 -64989.956 -65057.06 -65057.06 259.70215 259.70215 51934.564 51934.564 194.50758 194.50758 Loop time of 11.0878 on 1 procs for 1000 steps with 2000 atoms Performance: 7.792 ns/day, 3.080 hours/ns, 90.189 timesteps/s, 180.379 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.937 | 10.937 | 10.937 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062105 | 0.062105 | 0.062105 | 0.0 | 0.56 Output | 3.9062e-05 | 3.9062e-05 | 3.9062e-05 | 0.0 | 0.00 Modify | 0.069629 | 0.069629 | 0.069629 | 0.0 | 0.63 Other | | 0.01903 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79154e+06 ave 2.79154e+06 max 2.79154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791536 Ave neighs/atom = 1395.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215064657632, Press = 471.425662509522 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -64989.956 -64989.956 -65057.06 -65057.06 259.70215 259.70215 51934.564 51934.564 194.50758 194.50758 49000 -64989.919 -64989.919 -65056.874 -65056.874 259.12349 259.12349 51913.708 51913.708 6450.253 6450.253 Loop time of 11.1067 on 1 procs for 1000 steps with 2000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.036 timesteps/s, 180.071 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060696 | 0.060696 | 0.060696 | 0.0 | 0.55 Output | 4.835e-05 | 4.835e-05 | 4.835e-05 | 0.0 | 0.00 Modify | 0.070694 | 0.070694 | 0.070694 | 0.0 | 0.64 Other | | 0.01868 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792796 Ave neighs/atom = 1396.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.214981255626, Press = 500.656376782474 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -64989.919 -64989.919 -65056.874 -65056.874 259.12349 259.12349 51913.708 51913.708 6450.253 6450.253 50000 -64993.108 -64993.108 -65057.856 -65057.856 250.5797 250.5797 51921.39 51921.39 4276.738 4276.738 Loop time of 11.5797 on 1 procs for 1000 steps with 2000 atoms Performance: 7.461 ns/day, 3.217 hours/ns, 86.358 timesteps/s, 172.716 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.428 | 11.428 | 11.428 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062171 | 0.062171 | 0.062171 | 0.0 | 0.54 Output | 6.2778e-05 | 6.2778e-05 | 6.2778e-05 | 0.0 | 0.00 Modify | 0.071427 | 0.071427 | 0.071427 | 0.0 | 0.62 Other | | 0.01798 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79416e+06 ave 2.79416e+06 max 2.79416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794156 Ave neighs/atom = 1397.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215157770532, Press = 478.1660607899 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -64993.108 -64993.108 -65057.856 -65057.856 250.5797 250.5797 51921.39 51921.39 4276.738 4276.738 51000 -64988.807 -64988.807 -65056.414 -65056.414 261.64349 261.64349 51892.026 51892.026 13491.355 13491.355 Loop time of 11.0766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.800 ns/day, 3.077 hours/ns, 90.280 timesteps/s, 180.561 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061245 | 0.061245 | 0.061245 | 0.0 | 0.55 Output | 3.8542e-05 | 3.8542e-05 | 3.8542e-05 | 0.0 | 0.00 Modify | 0.069331 | 0.069331 | 0.069331 | 0.0 | 0.63 Other | | 0.01848 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7932e+06 ave 2.7932e+06 max 2.7932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793196 Ave neighs/atom = 1396.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.220421475438, Press = 463.078280509196 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -64988.807 -64988.807 -65056.414 -65056.414 261.64349 261.64349 51892.026 51892.026 13491.355 13491.355 52000 -64991.621 -64991.621 -65058.003 -65058.003 256.90635 256.90635 51909.689 51909.689 7688.6844 7688.6844 Loop time of 11.1156 on 1 procs for 1000 steps with 2000 atoms Performance: 7.773 ns/day, 3.088 hours/ns, 89.964 timesteps/s, 179.928 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061941 | 0.061941 | 0.061941 | 0.0 | 0.56 Output | 4.1698e-05 | 4.1698e-05 | 4.1698e-05 | 0.0 | 0.00 Modify | 0.070902 | 0.070902 | 0.070902 | 0.0 | 0.64 Other | | 0.01911 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79481e+06 ave 2.79481e+06 max 2.79481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794806 Ave neighs/atom = 1397.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.213162179374, Press = 543.296837039031 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -64991.621 -64991.621 -65058.003 -65058.003 256.90635 256.90635 51909.689 51909.689 7688.6844 7688.6844 53000 -64992.799 -64992.799 -65058.781 -65058.781 255.35941 255.35941 51925.08 51925.08 2852.8377 2852.8377 Loop time of 11.1515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.674 timesteps/s, 179.348 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.999 | 10.999 | 10.999 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062932 | 0.062932 | 0.062932 | 0.0 | 0.56 Output | 4.0646e-05 | 4.0646e-05 | 4.0646e-05 | 0.0 | 0.00 Modify | 0.070677 | 0.070677 | 0.070677 | 0.0 | 0.63 Other | | 0.01927 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79408e+06 ave 2.79408e+06 max 2.79408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794080 Ave neighs/atom = 1397.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.202655292799, Press = 579.547835841134 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -64992.799 -64992.799 -65058.781 -65058.781 255.35941 255.35941 51925.08 51925.08 2852.8377 2852.8377 54000 -64990.634 -64990.634 -65056.001 -65056.001 252.97535 252.97535 51944.983 51944.983 -3023.769 -3023.769 Loop time of 11.2982 on 1 procs for 1000 steps with 2000 atoms Performance: 7.647 ns/day, 3.138 hours/ns, 88.510 timesteps/s, 177.019 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.142 | 11.142 | 11.142 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062858 | 0.062858 | 0.062858 | 0.0 | 0.56 Output | 5.6867e-05 | 5.6867e-05 | 5.6867e-05 | 0.0 | 0.00 Modify | 0.073307 | 0.073307 | 0.073307 | 0.0 | 0.65 Other | | 0.01975 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79328e+06 ave 2.79328e+06 max 2.79328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793282 Ave neighs/atom = 1396.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.194420559461, Press = 546.003781980285 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -64990.634 -64990.634 -65056.001 -65056.001 252.97535 252.97535 51944.983 51944.983 -3023.769 -3023.769 55000 -64991.386 -64991.386 -65058.257 -65058.257 258.79818 258.79818 51983.451 51983.451 -15139.374 -15139.374 Loop time of 11.1809 on 1 procs for 1000 steps with 2000 atoms Performance: 7.727 ns/day, 3.106 hours/ns, 89.438 timesteps/s, 178.877 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.028 | 11.028 | 11.028 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062847 | 0.062847 | 0.062847 | 0.0 | 0.56 Output | 4.3251e-05 | 4.3251e-05 | 4.3251e-05 | 0.0 | 0.00 Modify | 0.070471 | 0.070471 | 0.070471 | 0.0 | 0.63 Other | | 0.01944 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79254e+06 ave 2.79254e+06 max 2.79254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792538 Ave neighs/atom = 1396.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.190274001574, Press = 534.395716720678 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -64991.386 -64991.386 -65058.257 -65058.257 258.79818 258.79818 51983.451 51983.451 -15139.374 -15139.374 56000 -64994.326 -64994.326 -65058.036 -65058.036 246.56455 246.56455 51989.158 51989.158 -17212.332 -17212.332 Loop time of 11.1449 on 1 procs for 1000 steps with 2000 atoms Performance: 7.752 ns/day, 3.096 hours/ns, 89.727 timesteps/s, 179.454 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061356 | 0.061356 | 0.061356 | 0.0 | 0.55 Output | 5.2438e-05 | 5.2438e-05 | 5.2438e-05 | 0.0 | 0.00 Modify | 0.070059 | 0.070059 | 0.070059 | 0.0 | 0.63 Other | | 0.0188 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79039e+06 ave 2.79039e+06 max 2.79039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790394 Ave neighs/atom = 1395.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.196530475422, Press = 557.279266757281 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -64994.326 -64994.326 -65058.036 -65058.036 246.56455 246.56455 51989.158 51989.158 -17212.332 -17212.332 57000 -64990.589 -64990.589 -65056.666 -65056.666 255.72603 255.72603 51971.583 51971.583 -11411.156 -11411.156 Loop time of 11.1722 on 1 procs for 1000 steps with 2000 atoms Performance: 7.734 ns/day, 3.103 hours/ns, 89.508 timesteps/s, 179.016 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064017 | 0.064017 | 0.064017 | 0.0 | 0.57 Output | 3.2261e-05 | 3.2261e-05 | 3.2261e-05 | 0.0 | 0.00 Modify | 0.071045 | 0.071045 | 0.071045 | 0.0 | 0.64 Other | | 0.01989 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79018e+06 ave 2.79018e+06 max 2.79018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790178 Ave neighs/atom = 1395.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.194595252959, Press = 534.825580340229 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -64990.589 -64990.589 -65056.666 -65056.666 255.72603 255.72603 51971.583 51971.583 -11411.156 -11411.156 58000 -64994.903 -64994.903 -65057.979 -65057.979 244.10857 244.10857 51990.074 51990.074 -17507.015 -17507.015 Loop time of 11.1699 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.526 timesteps/s, 179.053 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.02 | 11.02 | 11.02 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060984 | 0.060984 | 0.060984 | 0.0 | 0.55 Output | 8.0761e-05 | 8.0761e-05 | 8.0761e-05 | 0.0 | 0.00 Modify | 0.069833 | 0.069833 | 0.069833 | 0.0 | 0.63 Other | | 0.01864 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.791e+06 ave 2.791e+06 max 2.791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791000 Ave neighs/atom = 1395.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.190036317937, Press = 551.717416179274 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -64994.903 -64994.903 -65057.979 -65057.979 244.10857 244.10857 51990.074 51990.074 -17507.015 -17507.015 59000 -64992.519 -64992.519 -65058.145 -65058.145 253.97627 253.97627 51961.556 51961.556 -8571.5548 -8571.5548 Loop time of 11.3735 on 1 procs for 1000 steps with 2000 atoms Performance: 7.597 ns/day, 3.159 hours/ns, 87.924 timesteps/s, 175.847 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.215 | 11.215 | 11.215 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065202 | 0.065202 | 0.065202 | 0.0 | 0.57 Output | 3.732e-05 | 3.732e-05 | 3.732e-05 | 0.0 | 0.00 Modify | 0.072654 | 0.072654 | 0.072654 | 0.0 | 0.64 Other | | 0.02018 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7903e+06 ave 2.7903e+06 max 2.7903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790296 Ave neighs/atom = 1395.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.190348488358, Press = 494.131305799927 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -64992.519 -64992.519 -65058.145 -65058.145 253.97627 253.97627 51961.556 51961.556 -8571.5548 -8571.5548 60000 -64991.109 -64991.109 -65056.804 -65056.804 254.24437 254.24437 51953.628 51953.628 -5894.4853 -5894.4853 Loop time of 11.1902 on 1 procs for 1000 steps with 2000 atoms Performance: 7.721 ns/day, 3.108 hours/ns, 89.364 timesteps/s, 178.727 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.039 | 11.039 | 11.039 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061832 | 0.061832 | 0.061832 | 0.0 | 0.55 Output | 3.5486e-05 | 3.5486e-05 | 3.5486e-05 | 0.0 | 0.00 Modify | 0.070322 | 0.070322 | 0.070322 | 0.0 | 0.63 Other | | 0.01924 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79172e+06 ave 2.79172e+06 max 2.79172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791722 Ave neighs/atom = 1395.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.190426259594, Press = 519.622968096236 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -64991.109 -64991.109 -65056.804 -65056.804 254.24437 254.24437 51953.628 51953.628 -5894.4853 -5894.4853 61000 -64993.519 -64993.519 -65057.214 -65057.214 246.50488 246.50488 51926.555 51926.555 2351.1723 2351.1723 Loop time of 11.1508 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.097 hours/ns, 89.680 timesteps/s, 179.360 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.997 | 10.997 | 10.997 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063131 | 0.063131 | 0.063131 | 0.0 | 0.57 Output | 5.4813e-05 | 5.4813e-05 | 5.4813e-05 | 0.0 | 0.00 Modify | 0.070687 | 0.070687 | 0.070687 | 0.0 | 0.63 Other | | 0.01955 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7916e+06 ave 2.7916e+06 max 2.7916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791596 Ave neighs/atom = 1395.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189499614197, Press = 520.580354180045 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -64993.519 -64993.519 -65057.214 -65057.214 246.50488 246.50488 51926.555 51926.555 2351.1723 2351.1723 62000 -64990.961 -64990.961 -65058.278 -65058.278 260.52549 260.52549 51908.067 51908.067 8241.8812 8241.8812 Loop time of 11.1174 on 1 procs for 1000 steps with 2000 atoms Performance: 7.772 ns/day, 3.088 hours/ns, 89.949 timesteps/s, 179.898 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.967 | 10.967 | 10.967 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060803 | 0.060803 | 0.060803 | 0.0 | 0.55 Output | 3.9804e-05 | 3.9804e-05 | 3.9804e-05 | 0.0 | 0.00 Modify | 0.070426 | 0.070426 | 0.070426 | 0.0 | 0.63 Other | | 0.01862 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79313e+06 ave 2.79313e+06 max 2.79313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793130 Ave neighs/atom = 1396.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189529316078, Press = 505.085507850159 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -64990.961 -64990.961 -65058.278 -65058.278 260.52549 260.52549 51908.067 51908.067 8241.8812 8241.8812 63000 -64989.854 -64989.854 -65056.051 -65056.051 256.18615 256.18615 51909.336 51909.336 7930.8023 7930.8023 Loop time of 11.1353 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.804 timesteps/s, 179.608 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.984 | 10.984 | 10.984 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062197 | 0.062197 | 0.062197 | 0.0 | 0.56 Output | 4.5976e-05 | 4.5976e-05 | 4.5976e-05 | 0.0 | 0.00 Modify | 0.070103 | 0.070103 | 0.070103 | 0.0 | 0.63 Other | | 0.01909 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79433e+06 ave 2.79433e+06 max 2.79433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794330 Ave neighs/atom = 1397.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.188799902247, Press = 493.105696266619 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -64989.854 -64989.854 -65056.051 -65056.051 256.18615 256.18615 51909.336 51909.336 7930.8023 7930.8023 64000 -64992.725 -64992.725 -65057.43 -65057.43 250.41538 250.41538 51898.536 51898.536 10948.367 10948.367 Loop time of 11.2235 on 1 procs for 1000 steps with 2000 atoms Performance: 7.698 ns/day, 3.118 hours/ns, 89.099 timesteps/s, 178.198 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.069 | 11.069 | 11.069 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063457 | 0.063457 | 0.063457 | 0.0 | 0.57 Output | 3.5577e-05 | 3.5577e-05 | 3.5577e-05 | 0.0 | 0.00 Modify | 0.071133 | 0.071133 | 0.071133 | 0.0 | 0.63 Other | | 0.01986 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79404e+06 ave 2.79404e+06 max 2.79404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794036 Ave neighs/atom = 1397.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.190485227357, Press = 516.135016437774 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -64992.725 -64992.725 -65057.43 -65057.43 250.41538 250.41538 51898.536 51898.536 10948.367 10948.367 65000 -64993.742 -64993.742 -65057.997 -65057.997 248.67327 248.67327 51879.518 51879.518 17252.006 17252.006 Loop time of 11.1164 on 1 procs for 1000 steps with 2000 atoms Performance: 7.772 ns/day, 3.088 hours/ns, 89.957 timesteps/s, 179.914 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.965 | 10.965 | 10.965 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062195 | 0.062195 | 0.062195 | 0.0 | 0.56 Output | 4.1979e-05 | 4.1979e-05 | 4.1979e-05 | 0.0 | 0.00 Modify | 0.069966 | 0.069966 | 0.069966 | 0.0 | 0.63 Other | | 0.01901 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.795e+06 ave 2.795e+06 max 2.795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795002 Ave neighs/atom = 1397.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187008037259, Press = 482.620025436069 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -64993.742 -64993.742 -65057.997 -65057.997 248.67327 248.67327 51879.518 51879.518 17252.006 17252.006 66000 -64994.224 -64994.224 -65058.087 -65058.087 247.15379 247.15379 51918.677 51918.677 4891.5877 4891.5877 Loop time of 11.1117 on 1 procs for 1000 steps with 2000 atoms Performance: 7.776 ns/day, 3.087 hours/ns, 89.995 timesteps/s, 179.991 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063316 | 0.063316 | 0.063316 | 0.0 | 0.57 Output | 4.8331e-05 | 4.8331e-05 | 4.8331e-05 | 0.0 | 0.00 Modify | 0.070064 | 0.070064 | 0.070064 | 0.0 | 0.63 Other | | 0.01951 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79574e+06 ave 2.79574e+06 max 2.79574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795744 Ave neighs/atom = 1397.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180573990838, Press = 534.743403263718 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -64994.224 -64994.224 -65058.087 -65058.087 247.15379 247.15379 51918.677 51918.677 4891.5877 4891.5877 67000 -64989.088 -64989.088 -65055.397 -65055.397 256.62181 256.62181 51913.508 51913.508 7051.1339 7051.1339 Loop time of 11.2269 on 1 procs for 1000 steps with 2000 atoms Performance: 7.696 ns/day, 3.119 hours/ns, 89.072 timesteps/s, 178.144 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.076 | 11.076 | 11.076 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061725 | 0.061725 | 0.061725 | 0.0 | 0.55 Output | 3.6398e-05 | 3.6398e-05 | 3.6398e-05 | 0.0 | 0.00 Modify | 0.070165 | 0.070165 | 0.070165 | 0.0 | 0.62 Other | | 0.01856 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793420 Ave neighs/atom = 1396.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.184296833285, Press = 513.738352729398 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -64989.088 -64989.088 -65055.397 -65055.397 256.62181 256.62181 51913.508 51913.508 7051.1339 7051.1339 68000 -64991.367 -64991.367 -65057.538 -65057.538 256.09015 256.09015 51956.129 51956.129 -6851.6042 -6851.6042 Loop time of 11.1186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.771 ns/day, 3.089 hours/ns, 89.939 timesteps/s, 179.878 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.967 | 10.967 | 10.967 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062246 | 0.062246 | 0.062246 | 0.0 | 0.56 Output | 4.6096e-05 | 4.6096e-05 | 4.6096e-05 | 0.0 | 0.00 Modify | 0.069974 | 0.069974 | 0.069974 | 0.0 | 0.63 Other | | 0.01915 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79415e+06 ave 2.79415e+06 max 2.79415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794148 Ave neighs/atom = 1397.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.186019802961, Press = 520.781849437672 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -64991.367 -64991.367 -65057.538 -65057.538 256.09015 256.09015 51956.129 51956.129 -6851.6042 -6851.6042 69000 -64992.401 -64992.401 -65057.585 -65057.585 252.26901 252.26901 51962.767 51962.767 -8847.248 -8847.248 Loop time of 11.0789 on 1 procs for 1000 steps with 2000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.262 timesteps/s, 180.524 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06089 | 0.06089 | 0.06089 | 0.0 | 0.55 Output | 3.8041e-05 | 3.8041e-05 | 3.8041e-05 | 0.0 | 0.00 Modify | 0.069001 | 0.069001 | 0.069001 | 0.0 | 0.62 Other | | 0.01853 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79178e+06 ave 2.79178e+06 max 2.79178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791776 Ave neighs/atom = 1395.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180447817256, Press = 524.094879959212 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -64992.401 -64992.401 -65057.585 -65057.585 252.26901 252.26901 51962.767 51962.767 -8847.248 -8847.248 70000 -64992.181 -64992.181 -65058.005 -65058.005 254.74668 254.74668 51980.39 51980.39 -14576.345 -14576.345 Loop time of 11.3034 on 1 procs for 1000 steps with 2000 atoms Performance: 7.644 ns/day, 3.140 hours/ns, 88.469 timesteps/s, 176.938 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.148 | 11.148 | 11.148 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063224 | 0.063224 | 0.063224 | 0.0 | 0.56 Output | 5.2198e-05 | 5.2198e-05 | 5.2198e-05 | 0.0 | 0.00 Modify | 0.071888 | 0.071888 | 0.071888 | 0.0 | 0.64 Other | | 0.01993 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79131e+06 ave 2.79131e+06 max 2.79131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791312 Ave neighs/atom = 1395.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.181727191718, Press = 478.718128354574 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -64992.181 -64992.181 -65058.005 -65058.005 254.74668 254.74668 51980.39 51980.39 -14576.345 -14576.345 71000 -64989.2 -64989.2 -65056.061 -65056.061 258.76135 258.76135 51963.532 51963.532 -8790.8077 -8790.8077 Loop time of 11.1593 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.611 timesteps/s, 179.222 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061768 | 0.061768 | 0.061768 | 0.0 | 0.55 Output | 3.9795e-05 | 3.9795e-05 | 3.9795e-05 | 0.0 | 0.00 Modify | 0.070599 | 0.070599 | 0.070599 | 0.0 | 0.63 Other | | 0.01903 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79046e+06 ave 2.79046e+06 max 2.79046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790460 Ave neighs/atom = 1395.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.184590666012, Press = 463.366901046468 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -64989.2 -64989.2 -65056.061 -65056.061 258.76135 258.76135 51963.532 51963.532 -8790.8077 -8790.8077 72000 -64988.174 -64988.174 -65056.074 -65056.074 262.78106 262.78106 51971.717 51971.717 -11547.655 -11547.655 Loop time of 11.3734 on 1 procs for 1000 steps with 2000 atoms Performance: 7.597 ns/day, 3.159 hours/ns, 87.925 timesteps/s, 175.849 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.216 | 11.216 | 11.216 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064412 | 0.064412 | 0.064412 | 0.0 | 0.57 Output | 7.7285e-05 | 7.7285e-05 | 7.7285e-05 | 0.0 | 0.00 Modify | 0.073111 | 0.073111 | 0.073111 | 0.0 | 0.64 Other | | 0.02026 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79148e+06 ave 2.79148e+06 max 2.79148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791476 Ave neighs/atom = 1395.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178280039041, Press = 419.646976709815 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -64988.174 -64988.174 -65056.074 -65056.074 262.78106 262.78106 51971.717 51971.717 -11547.655 -11547.655 73000 -64992.524 -64992.524 -65058.702 -65058.702 256.116 256.116 51944.841 51944.841 -3394.6843 -3394.6843 Loop time of 11.5028 on 1 procs for 1000 steps with 2000 atoms Performance: 7.511 ns/day, 3.195 hours/ns, 86.935 timesteps/s, 173.871 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.346 | 11.346 | 11.346 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063638 | 0.063638 | 0.063638 | 0.0 | 0.55 Output | 3.6489e-05 | 3.6489e-05 | 3.6489e-05 | 0.0 | 0.00 Modify | 0.073551 | 0.073551 | 0.073551 | 0.0 | 0.64 Other | | 0.01994 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79127e+06 ave 2.79127e+06 max 2.79127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791270 Ave neighs/atom = 1395.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175895994293, Press = 408.125736900511 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -64992.524 -64992.524 -65058.702 -65058.702 256.116 256.116 51944.841 51944.841 -3394.6843 -3394.6843 74000 -64992.755 -64992.755 -65058.517 -65058.517 254.50716 254.50716 51929.53 51929.53 1382.4812 1382.4812 Loop time of 11.1399 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.094 hours/ns, 89.767 timesteps/s, 179.535 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.987 | 10.987 | 10.987 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062823 | 0.062823 | 0.062823 | 0.0 | 0.56 Output | 4.1949e-05 | 4.1949e-05 | 4.1949e-05 | 0.0 | 0.00 Modify | 0.07044 | 0.07044 | 0.07044 | 0.0 | 0.63 Other | | 0.01963 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79251e+06 ave 2.79251e+06 max 2.79251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792506 Ave neighs/atom = 1396.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168595779569, Press = 385.978981162115 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -64992.755 -64992.755 -65058.517 -65058.517 254.50716 254.50716 51929.53 51929.53 1382.4812 1382.4812 75000 -64993.028 -64993.028 -65058.403 -65058.403 253.01052 253.01052 51920.481 51920.481 4306.8979 4306.8979 Loop time of 11.1408 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.760 timesteps/s, 179.521 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.988 | 10.988 | 10.988 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062798 | 0.062798 | 0.062798 | 0.0 | 0.56 Output | 7.4059e-05 | 7.4059e-05 | 7.4059e-05 | 0.0 | 0.00 Modify | 0.070452 | 0.070452 | 0.070452 | 0.0 | 0.63 Other | | 0.01955 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79314e+06 ave 2.79314e+06 max 2.79314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793144 Ave neighs/atom = 1396.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165588520609, Press = 387.849673488914 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -64993.028 -64993.028 -65058.403 -65058.403 253.01052 253.01052 51920.481 51920.481 4306.8979 4306.8979 76000 -64993.311 -64993.311 -65056.366 -65056.366 244.02863 244.02863 51890.704 51890.704 13994.432 13994.432 Loop time of 11.0885 on 1 procs for 1000 steps with 2000 atoms Performance: 7.792 ns/day, 3.080 hours/ns, 90.184 timesteps/s, 180.367 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059904 | 0.059904 | 0.059904 | 0.0 | 0.54 Output | 3.8742e-05 | 3.8742e-05 | 3.8742e-05 | 0.0 | 0.00 Modify | 0.068818 | 0.068818 | 0.068818 | 0.0 | 0.62 Other | | 0.0178 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79359e+06 ave 2.79359e+06 max 2.79359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793594 Ave neighs/atom = 1396.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162815998788, Press = 411.97557160815 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -64993.311 -64993.311 -65056.366 -65056.366 244.02863 244.02863 51890.704 51890.704 13994.432 13994.432 77000 -64990.43 -64990.43 -65056.247 -65056.247 254.72152 254.72152 51917.012 51917.012 5604.874 5604.874 Loop time of 11.1523 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.668 timesteps/s, 179.336 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.998 | 10.998 | 10.998 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063875 | 0.063875 | 0.063875 | 0.0 | 0.57 Output | 5.3509e-05 | 5.3509e-05 | 5.3509e-05 | 0.0 | 0.00 Modify | 0.070602 | 0.070602 | 0.070602 | 0.0 | 0.63 Other | | 0.01992 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7946e+06 ave 2.7946e+06 max 2.7946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794600 Ave neighs/atom = 1397.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166767401259, Press = 394.390490218588 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -64990.43 -64990.43 -65056.247 -65056.247 254.72152 254.72152 51917.012 51917.012 5604.874 5604.874 78000 -64994.137 -64994.137 -65058.198 -65058.198 247.92193 247.92193 51904.553 51904.553 9367.8094 9367.8094 Loop time of 11.2454 on 1 procs for 1000 steps with 2000 atoms Performance: 7.683 ns/day, 3.124 hours/ns, 88.926 timesteps/s, 177.851 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062287 | 0.062287 | 0.062287 | 0.0 | 0.55 Output | 3.7319e-05 | 3.7319e-05 | 3.7319e-05 | 0.0 | 0.00 Modify | 0.070582 | 0.070582 | 0.070582 | 0.0 | 0.63 Other | | 0.01875 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.794e+06 ave 2.794e+06 max 2.794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793998 Ave neighs/atom = 1396.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167667403076, Press = 422.509854599534 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -64994.137 -64994.137 -65058.198 -65058.198 247.92193 247.92193 51904.553 51904.553 9367.8094 9367.8094 79000 -64990.702 -64990.702 -65056.16 -65056.16 253.331 253.331 51903.224 51903.224 10263.407 10263.407 Loop time of 11.1291 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.091 hours/ns, 89.855 timesteps/s, 179.710 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062691 | 0.062691 | 0.062691 | 0.0 | 0.56 Output | 3.751e-05 | 3.751e-05 | 3.751e-05 | 0.0 | 0.00 Modify | 0.070312 | 0.070312 | 0.070312 | 0.0 | 0.63 Other | | 0.01942 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79422e+06 ave 2.79422e+06 max 2.79422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794220 Ave neighs/atom = 1397.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168626770525, Press = 419.591629667922 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -64990.702 -64990.702 -65056.16 -65056.16 253.331 253.331 51903.224 51903.224 10263.407 10263.407 80000 -64992.946 -64992.946 -65058.585 -65058.585 254.03032 254.03032 51900.846 51900.846 10196.906 10196.906 Loop time of 11.0981 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.106 timesteps/s, 180.211 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.95 | 10.95 | 10.95 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060193 | 0.060193 | 0.060193 | 0.0 | 0.54 Output | 3.7129e-05 | 3.7129e-05 | 3.7129e-05 | 0.0 | 0.00 Modify | 0.069212 | 0.069212 | 0.069212 | 0.0 | 0.62 Other | | 0.0183 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79408e+06 ave 2.79408e+06 max 2.79408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794076 Ave neighs/atom = 1397.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16765561932, Press = 392.940412712099 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -64992.946 -64992.946 -65058.585 -65058.585 254.03032 254.03032 51900.846 51900.846 10196.906 10196.906 81000 -64990.414 -64990.414 -65056.035 -65056.035 253.95979 253.95979 51936.423 51936.423 -174.71348 -174.71348 Loop time of 11.2104 on 1 procs for 1000 steps with 2000 atoms Performance: 7.707 ns/day, 3.114 hours/ns, 89.203 timesteps/s, 178.406 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.06 | 11.06 | 11.06 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061562 | 0.061562 | 0.061562 | 0.0 | 0.55 Output | 3.5667e-05 | 3.5667e-05 | 3.5667e-05 | 0.0 | 0.00 Modify | 0.070322 | 0.070322 | 0.070322 | 0.0 | 0.63 Other | | 0.01868 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79459e+06 ave 2.79459e+06 max 2.79459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794590 Ave neighs/atom = 1397.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163909148602, Press = 397.076755564081 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -64990.414 -64990.414 -65056.035 -65056.035 253.95979 253.95979 51936.423 51936.423 -174.71348 -174.71348 82000 -64991.207 -64991.207 -65055.189 -65055.189 247.61865 247.61865 51959.648 51959.648 -7995.9552 -7995.9552 Loop time of 11.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.315 timesteps/s, 180.630 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057667 | 0.057667 | 0.057667 | 0.0 | 0.52 Output | 5.6736e-05 | 5.6736e-05 | 5.6736e-05 | 0.0 | 0.00 Modify | 0.06869 | 0.06869 | 0.06869 | 0.0 | 0.62 Other | | 0.01653 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79239e+06 ave 2.79239e+06 max 2.79239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792394 Ave neighs/atom = 1396.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163463273955, Press = 393.918303904651 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -64991.207 -64991.207 -65055.189 -65055.189 247.61865 247.61865 51959.648 51959.648 -7995.9552 -7995.9552 83000 -64990.195 -64990.195 -65055.786 -65055.786 253.84546 253.84546 51990.517 51990.517 -17145.515 -17145.515 Loop time of 11.075 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.076 hours/ns, 90.293 timesteps/s, 180.586 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060607 | 0.060607 | 0.060607 | 0.0 | 0.55 Output | 3.8462e-05 | 3.8462e-05 | 3.8462e-05 | 0.0 | 0.00 Modify | 0.069246 | 0.069246 | 0.069246 | 0.0 | 0.63 Other | | 0.01808 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79141e+06 ave 2.79141e+06 max 2.79141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791414 Ave neighs/atom = 1395.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167707259262, Press = 334.177523007761 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -64990.195 -64990.195 -65055.786 -65055.786 253.84546 253.84546 51990.517 51990.517 -17145.515 -17145.515 84000 -64992.181 -64992.181 -65057.451 -65057.451 252.60073 252.60073 51967.98 51967.98 -10531.061 -10531.061 Loop time of 11.2226 on 1 procs for 1000 steps with 2000 atoms Performance: 7.699 ns/day, 3.117 hours/ns, 89.106 timesteps/s, 178.212 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.083 | 11.083 | 11.083 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058266 | 0.058266 | 0.058266 | 0.0 | 0.52 Output | 3.6097e-05 | 3.6097e-05 | 3.6097e-05 | 0.0 | 0.00 Modify | 0.066465 | 0.066465 | 0.066465 | 0.0 | 0.59 Other | | 0.01527 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79017e+06 ave 2.79017e+06 max 2.79017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790174 Ave neighs/atom = 1395.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171431707659, Press = 338.530126500038 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -64992.181 -64992.181 -65057.451 -65057.451 252.60073 252.60073 51967.98 51967.98 -10531.061 -10531.061 85000 -64991.515 -64991.515 -65057.305 -65057.305 254.61554 254.61554 51980.371 51980.371 -14270.026 -14270.026 Loop time of 10.9655 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.195 timesteps/s, 182.390 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053093 | 0.053093 | 0.053093 | 0.0 | 0.48 Output | 3.2771e-05 | 3.2771e-05 | 3.2771e-05 | 0.0 | 0.00 Modify | 0.060457 | 0.060457 | 0.060457 | 0.0 | 0.55 Other | | 0.01138 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79121e+06 ave 2.79121e+06 max 2.79121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791212 Ave neighs/atom = 1395.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173057201281, Press = 298.211631562595 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -64991.515 -64991.515 -65057.305 -65057.305 254.61554 254.61554 51980.371 51980.371 -14270.026 -14270.026 86000 -64990.708 -64990.708 -65057.332 -65057.332 257.84299 257.84299 51940.528 51940.528 -1690.746 -1690.746 Loop time of 10.955 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.282 timesteps/s, 182.565 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052966 | 0.052966 | 0.052966 | 0.0 | 0.48 Output | 3.1549e-05 | 3.1549e-05 | 3.1549e-05 | 0.0 | 0.00 Modify | 0.060422 | 0.060422 | 0.060422 | 0.0 | 0.55 Other | | 0.01135 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79087e+06 ave 2.79087e+06 max 2.79087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790870 Ave neighs/atom = 1395.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171994412822, Press = 305.983230647516 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -64990.708 -64990.708 -65057.332 -65057.332 257.84299 257.84299 51940.528 51940.528 -1690.746 -1690.746 87000 -64994.343 -64994.343 -65060.23 -65060.23 254.99099 254.99099 51941.453 51941.453 -2564.9375 -2564.9375 Loop time of 10.9953 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.948 timesteps/s, 181.897 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 | 10.87 | 10.87 | 10.87 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053204 | 0.053204 | 0.053204 | 0.0 | 0.48 Output | 3.2401e-05 | 3.2401e-05 | 3.2401e-05 | 0.0 | 0.00 Modify | 0.060438 | 0.060438 | 0.060438 | 0.0 | 0.55 Other | | 0.01146 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79183e+06 ave 2.79183e+06 max 2.79183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791828 Ave neighs/atom = 1395.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171807555849, Press = 310.637723106307 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -64994.343 -64994.343 -65060.23 -65060.23 254.99099 254.99099 51941.453 51941.453 -2564.9375 -2564.9375 88000 -64991.418 -64991.418 -65058.31 -65058.31 258.8794 258.8794 51923.148 51923.148 3530.3933 3530.3933 Loop time of 10.9994 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.914 timesteps/s, 181.828 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052917 | 0.052917 | 0.052917 | 0.0 | 0.48 Output | 6.5372e-05 | 6.5372e-05 | 6.5372e-05 | 0.0 | 0.00 Modify | 0.060723 | 0.060723 | 0.060723 | 0.0 | 0.55 Other | | 0.01147 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79247e+06 ave 2.79247e+06 max 2.79247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792466 Ave neighs/atom = 1396.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169090351567, Press = 338.135812028554 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -64991.418 -64991.418 -65058.31 -65058.31 258.8794 258.8794 51923.148 51923.148 3530.3933 3530.3933 89000 -64996.401 -64996.401 -65058.467 -65058.467 240.20151 240.20151 51904.488 51904.488 9377.7438 9377.7438 Loop time of 10.9999 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.056 hours/ns, 90.910 timesteps/s, 181.820 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053643 | 0.053643 | 0.053643 | 0.0 | 0.49 Output | 2.9786e-05 | 2.9786e-05 | 2.9786e-05 | 0.0 | 0.00 Modify | 0.060883 | 0.060883 | 0.060883 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7933e+06 ave 2.7933e+06 max 2.7933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793304 Ave neighs/atom = 1396.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169263413919, Press = 337.437154388872 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -64996.401 -64996.401 -65058.467 -65058.467 240.20151 240.20151 51904.488 51904.488 9377.7438 9377.7438 90000 -64993.451 -64993.451 -65057.698 -65057.698 248.64105 248.64105 51927.702 51927.702 2134.7984 2134.7984 Loop time of 10.9749 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.049 hours/ns, 91.117 timesteps/s, 182.234 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053618 | 0.053618 | 0.053618 | 0.0 | 0.49 Output | 3.2691e-05 | 3.2691e-05 | 3.2691e-05 | 0.0 | 0.00 Modify | 0.060649 | 0.060649 | 0.060649 | 0.0 | 0.55 Other | | 0.01158 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.794e+06 ave 2.794e+06 max 2.794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794004 Ave neighs/atom = 1397.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170178018781, Press = 305.09964972167 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -64993.451 -64993.451 -65057.698 -65057.698 248.64105 248.64105 51927.702 51927.702 2134.7984 2134.7984 91000 -64988.613 -64988.613 -65057.539 -65057.539 266.75208 266.75208 51874.454 51874.454 18762.269 18762.269 Loop time of 10.9689 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.167 timesteps/s, 182.333 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053355 | 0.053355 | 0.053355 | 0.0 | 0.49 Output | 3.732e-05 | 3.732e-05 | 3.732e-05 | 0.0 | 0.00 Modify | 0.06067 | 0.06067 | 0.06067 | 0.0 | 0.55 Other | | 0.01159 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79323e+06 ave 2.79323e+06 max 2.79323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793230 Ave neighs/atom = 1396.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171103589962, Press = 320.189635422162 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -64988.613 -64988.613 -65057.539 -65057.539 266.75208 266.75208 51874.454 51874.454 18762.269 18762.269 92000 -64992.776 -64992.776 -65057.85 -65057.85 251.84088 251.84088 51923.707 51923.707 3628.864 3628.864 Loop time of 10.9724 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.138 timesteps/s, 182.275 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053044 | 0.053044 | 0.053044 | 0.0 | 0.48 Output | 5.7978e-05 | 5.7978e-05 | 5.7978e-05 | 0.0 | 0.00 Modify | 0.060634 | 0.060634 | 0.060634 | 0.0 | 0.55 Other | | 0.01157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79549e+06 ave 2.79549e+06 max 2.79549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795486 Ave neighs/atom = 1397.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.179231506996, Press = 323.158733292604 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -64992.776 -64992.776 -65057.85 -65057.85 251.84088 251.84088 51923.707 51923.707 3628.864 3628.864 93000 -64991.816 -64991.816 -65057.1 -65057.1 252.65741 252.65741 51905.901 51905.901 8821.873 8821.873 Loop time of 10.9616 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.227 timesteps/s, 182.455 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053269 | 0.053269 | 0.053269 | 0.0 | 0.49 Output | 4.6366e-05 | 4.6366e-05 | 4.6366e-05 | 0.0 | 0.00 Modify | 0.060579 | 0.060579 | 0.060579 | 0.0 | 0.55 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79324e+06 ave 2.79324e+06 max 2.79324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793244 Ave neighs/atom = 1396.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176867059793, Press = 287.61493288623 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -64991.816 -64991.816 -65057.1 -65057.1 252.65741 252.65741 51905.901 51905.901 8821.873 8821.873 94000 -64991.214 -64991.214 -65057.561 -65057.561 256.76804 256.76804 51927.978 51927.978 2209.2082 2209.2082 Loop time of 10.9652 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.198 timesteps/s, 182.395 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053373 | 0.053373 | 0.053373 | 0.0 | 0.49 Output | 3.3332e-05 | 3.3332e-05 | 3.3332e-05 | 0.0 | 0.00 Modify | 0.060628 | 0.060628 | 0.060628 | 0.0 | 0.55 Other | | 0.01154 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79443e+06 ave 2.79443e+06 max 2.79443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794432 Ave neighs/atom = 1397.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177661126581, Press = 304.443463029849 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -64991.214 -64991.214 -65057.561 -65057.561 256.76804 256.76804 51927.978 51927.978 2209.2082 2209.2082 95000 -64990.572 -64990.572 -65055.756 -65055.756 252.26629 252.26629 51943.606 51943.606 -2520.7103 -2520.7103 Loop time of 10.9523 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.305 timesteps/s, 182.610 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053674 | 0.053674 | 0.053674 | 0.0 | 0.49 Output | 3.181e-05 | 3.181e-05 | 3.181e-05 | 0.0 | 0.00 Modify | 0.060575 | 0.060575 | 0.060575 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7931e+06 ave 2.7931e+06 max 2.7931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793104 Ave neighs/atom = 1396.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177405565432, Press = 313.297287296807 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -64990.572 -64990.572 -65055.756 -65055.756 252.26629 252.26629 51943.606 51943.606 -2520.7103 -2520.7103 96000 -64992.754 -64992.754 -65057.761 -65057.761 251.58455 251.58455 51949.211 51949.211 -4317.9464 -4317.9464 Loop time of 10.9657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.193 timesteps/s, 182.387 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053673 | 0.053673 | 0.053673 | 0.0 | 0.49 Output | 3.0688e-05 | 3.0688e-05 | 3.0688e-05 | 0.0 | 0.00 Modify | 0.060605 | 0.060605 | 0.060605 | 0.0 | 0.55 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792448 Ave neighs/atom = 1396.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176424436932, Press = 296.673314298778 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -64992.754 -64992.754 -65057.761 -65057.761 251.58455 251.58455 51949.211 51949.211 -4317.9464 -4317.9464 97000 -64992.728 -64992.728 -65057.574 -65057.574 250.95928 250.95928 51983.322 51983.322 -15398.249 -15398.249 Loop time of 11.1718 on 1 procs for 1000 steps with 2000 atoms Performance: 7.734 ns/day, 3.103 hours/ns, 89.511 timesteps/s, 179.022 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054384 | 0.054384 | 0.054384 | 0.0 | 0.49 Output | 5.3871e-05 | 5.3871e-05 | 5.3871e-05 | 0.0 | 0.00 Modify | 0.063524 | 0.063524 | 0.063524 | 0.0 | 0.57 Other | | 0.01261 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79235e+06 ave 2.79235e+06 max 2.79235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792348 Ave neighs/atom = 1396.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175060665341, Press = 285.963038361378 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -64992.728 -64992.728 -65057.574 -65057.574 250.95928 250.95928 51983.322 51983.322 -15398.249 -15398.249 98000 -64991.23 -64991.23 -65055.188 -65055.188 247.52314 247.52314 51984.909 51984.909 -15450.11 -15450.11 Loop time of 11.0558 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.451 timesteps/s, 180.901 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053575 | 0.053575 | 0.053575 | 0.0 | 0.48 Output | 7.474e-05 | 7.474e-05 | 7.474e-05 | 0.0 | 0.00 Modify | 0.061448 | 0.061448 | 0.061448 | 0.0 | 0.56 Other | | 0.01199 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79052e+06 ave 2.79052e+06 max 2.79052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790520 Ave neighs/atom = 1395.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17905051494, Press = 296.517064002935 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -64991.23 -64991.23 -65055.188 -65055.188 247.52314 247.52314 51984.909 51984.909 -15450.11 -15450.11 99000 -64991.753 -64991.753 -65057.18 -65057.18 253.20859 253.20859 51972.208 51972.208 -11633.602 -11633.602 Loop time of 11.0098 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.829 timesteps/s, 181.657 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053414 | 0.053414 | 0.053414 | 0.0 | 0.49 Output | 3.0617e-05 | 3.0617e-05 | 3.0617e-05 | 0.0 | 0.00 Modify | 0.060735 | 0.060735 | 0.060735 | 0.0 | 0.55 Other | | 0.01147 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7904e+06 ave 2.7904e+06 max 2.7904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790398 Ave neighs/atom = 1395.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.181307806039, Press = 258.318364003187 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -64991.753 -64991.753 -65057.18 -65057.18 253.20859 253.20859 51972.208 51972.208 -11633.602 -11633.602 100000 -64993.148 -64993.148 -65057.578 -65057.578 249.34986 249.34986 51987.603 51987.603 -16649.702 -16649.702 Loop time of 10.9787 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.050 hours/ns, 91.085 timesteps/s, 182.170 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053182 | 0.053182 | 0.053182 | 0.0 | 0.48 Output | 3.779e-05 | 3.779e-05 | 3.779e-05 | 0.0 | 0.00 Modify | 0.06063 | 0.06063 | 0.06063 | 0.0 | 0.55 Other | | 0.01158 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79088e+06 ave 2.79088e+06 max 2.79088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790880 Ave neighs/atom = 1395.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.184106186289, Press = 268.351997590814 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -64993.148 -64993.148 -65057.578 -65057.578 249.34986 249.34986 51987.603 51987.603 -16649.702 -16649.702 101000 -64992.232 -64992.232 -65058.644 -65058.644 257.02178 257.02178 51954.052 51954.052 -6150.7692 -6150.7692 Loop time of 10.9696 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.161 timesteps/s, 182.322 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052683 | 0.052683 | 0.052683 | 0.0 | 0.48 Output | 3.1058e-05 | 3.1058e-05 | 3.1058e-05 | 0.0 | 0.00 Modify | 0.060657 | 0.060657 | 0.060657 | 0.0 | 0.55 Other | | 0.01144 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79054e+06 ave 2.79054e+06 max 2.79054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790538 Ave neighs/atom = 1395.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17858256419, Press = 221.097600133583 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -64992.232 -64992.232 -65058.644 -65058.644 257.02178 257.02178 51954.052 51954.052 -6150.7692 -6150.7692 102000 -64990.218 -64990.218 -65056.558 -65056.558 256.74288 256.74288 51933.779 51933.779 433.1372 433.1372 Loop time of 10.9499 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.042 hours/ns, 91.325 timesteps/s, 182.651 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052951 | 0.052951 | 0.052951 | 0.0 | 0.48 Output | 3.2742e-05 | 3.2742e-05 | 3.2742e-05 | 0.0 | 0.00 Modify | 0.060478 | 0.060478 | 0.060478 | 0.0 | 0.55 Other | | 0.01146 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79172e+06 ave 2.79172e+06 max 2.79172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791724 Ave neighs/atom = 1395.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175695163375, Press = 214.486583456788 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -64990.218 -64990.218 -65056.558 -65056.558 256.74288 256.74288 51933.779 51933.779 433.1372 433.1372 103000 -64989.201 -64989.201 -65055.713 -65055.713 257.4096 257.4096 51928.405 51928.405 2314.2171 2314.2171 Loop time of 10.958 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.257 timesteps/s, 182.514 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053268 | 0.053268 | 0.053268 | 0.0 | 0.49 Output | 3.5676e-05 | 3.5676e-05 | 3.5676e-05 | 0.0 | 0.00 Modify | 0.060509 | 0.060509 | 0.060509 | 0.0 | 0.55 Other | | 0.0115 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79283e+06 ave 2.79283e+06 max 2.79283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792826 Ave neighs/atom = 1396.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.174484516248, Press = 178.127749885919 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -64989.201 -64989.201 -65055.713 -65055.713 257.4096 257.4096 51928.405 51928.405 2314.2171 2314.2171 104000 -64989.047 -64989.047 -65055.964 -65055.964 258.97674 258.97674 51893.593 51893.593 13308.38 13308.38 Loop time of 11.1292 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.091 hours/ns, 89.854 timesteps/s, 179.708 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053885 | 0.053885 | 0.053885 | 0.0 | 0.48 Output | 7.3547e-05 | 7.3547e-05 | 7.3547e-05 | 0.0 | 0.00 Modify | 0.062095 | 0.062095 | 0.062095 | 0.0 | 0.56 Other | | 0.012 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79337e+06 ave 2.79337e+06 max 2.79337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793372 Ave neighs/atom = 1396.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.172037816494, Press = 199.705066937037 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -64989.047 -64989.047 -65055.964 -65055.964 258.97674 258.97674 51893.593 51893.593 13308.38 13308.38 105000 -64993.399 -64993.399 -65057.287 -65057.287 247.2554 247.2554 51908.04 51908.04 8317.3485 8317.3485 Loop time of 10.9891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.999 timesteps/s, 181.998 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053101 | 0.053101 | 0.053101 | 0.0 | 0.48 Output | 3.1078e-05 | 3.1078e-05 | 3.1078e-05 | 0.0 | 0.00 Modify | 0.061162 | 0.061162 | 0.061162 | 0.0 | 0.56 Other | | 0.01197 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79473e+06 ave 2.79473e+06 max 2.79473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794734 Ave neighs/atom = 1397.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171863093208, Press = 219.028320294776 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -64993.399 -64993.399 -65057.287 -65057.287 247.2554 247.2554 51908.04 51908.04 8317.3485 8317.3485 106000 -64993.218 -64993.218 -65057.777 -65057.777 249.84937 249.84937 51898.402 51898.402 11357.675 11357.675 Loop time of 11.0025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.888 timesteps/s, 181.777 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053098 | 0.053098 | 0.053098 | 0.0 | 0.48 Output | 3.1359e-05 | 3.1359e-05 | 3.1359e-05 | 0.0 | 0.00 Modify | 0.060857 | 0.060857 | 0.060857 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79435e+06 ave 2.79435e+06 max 2.79435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794346 Ave neighs/atom = 1397.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175719246257, Press = 237.73309695994 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -64993.218 -64993.218 -65057.777 -65057.777 249.84937 249.84937 51898.402 51898.402 11357.675 11357.675 107000 -64992.504 -64992.504 -65058.049 -65058.049 253.66771 253.66771 51913.821 51913.821 6605.4797 6605.4797 Loop time of 11.1412 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.757 timesteps/s, 179.513 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.014 | 11.014 | 11.014 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053653 | 0.053653 | 0.053653 | 0.0 | 0.48 Output | 3.6157e-05 | 3.6157e-05 | 3.6157e-05 | 0.0 | 0.00 Modify | 0.06159 | 0.06159 | 0.06159 | 0.0 | 0.55 Other | | 0.01165 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.795e+06 ave 2.795e+06 max 2.795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795002 Ave neighs/atom = 1397.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1753745442, Press = 244.450787423653 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -64992.504 -64992.504 -65058.049 -65058.049 253.66771 253.66771 51913.821 51913.821 6605.4797 6605.4797 108000 -64993.71 -64993.71 -65057.857 -65057.857 248.25885 248.25885 51916.841 51916.841 5453.2256 5453.2256 Loop time of 11.0934 on 1 procs for 1000 steps with 2000 atoms Performance: 7.788 ns/day, 3.081 hours/ns, 90.144 timesteps/s, 180.288 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054534 | 0.054534 | 0.054534 | 0.0 | 0.49 Output | 3.5236e-05 | 3.5236e-05 | 3.5236e-05 | 0.0 | 0.00 Modify | 0.064246 | 0.064246 | 0.064246 | 0.0 | 0.58 Other | | 0.01314 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79359e+06 ave 2.79359e+06 max 2.79359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793588 Ave neighs/atom = 1396.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175726291048, Press = 243.8540153298 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -64993.71 -64993.71 -65057.857 -65057.857 248.25885 248.25885 51916.841 51916.841 5453.2256 5453.2256 109000 -64992.712 -64992.712 -65056.802 -65056.802 248.03675 248.03675 51938.697 51938.697 -1133.0895 -1133.0895 Loop time of 10.9795 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.079 timesteps/s, 182.158 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053388 | 0.053388 | 0.053388 | 0.0 | 0.49 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.061305 | 0.061305 | 0.061305 | 0.0 | 0.56 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79366e+06 ave 2.79366e+06 max 2.79366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793660 Ave neighs/atom = 1396.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17182376486, Press = 232.018580728562 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -64992.712 -64992.712 -65056.802 -65056.802 248.03675 248.03675 51938.697 51938.697 -1133.0895 -1133.0895 110000 -64991.262 -64991.262 -65058.047 -65058.047 258.46455 258.46455 51949.947 51949.947 -4949.5248 -4949.5248 Loop time of 11.1408 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.760 timesteps/s, 179.521 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.999 | 10.999 | 10.999 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058887 | 0.058887 | 0.058887 | 0.0 | 0.53 Output | 3.715e-05 | 3.715e-05 | 3.715e-05 | 0.0 | 0.00 Modify | 0.06707 | 0.06707 | 0.06707 | 0.0 | 0.60 Other | | 0.016 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79258e+06 ave 2.79258e+06 max 2.79258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792576 Ave neighs/atom = 1396.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170292032619, Press = 231.886106643724 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -64991.262 -64991.262 -65058.047 -65058.047 258.46455 258.46455 51949.947 51949.947 -4949.5248 -4949.5248 111000 -64989.502 -64989.502 -65056.995 -65056.995 261.20414 261.20414 51963.93 51963.93 -9165.2579 -9165.2579 Loop time of 11.257 on 1 procs for 1000 steps with 2000 atoms Performance: 7.675 ns/day, 3.127 hours/ns, 88.834 timesteps/s, 177.667 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061977 | 0.061977 | 0.061977 | 0.0 | 0.55 Output | 3.8031e-05 | 3.8031e-05 | 3.8031e-05 | 0.0 | 0.00 Modify | 0.070669 | 0.070669 | 0.070669 | 0.0 | 0.63 Other | | 0.0186 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79209e+06 ave 2.79209e+06 max 2.79209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792090 Ave neighs/atom = 1396.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168228632704, Press = 224.517111010652 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -64989.502 -64989.502 -65056.995 -65056.995 261.20414 261.20414 51963.93 51963.93 -9165.2579 -9165.2579 112000 -64992.802 -64992.802 -65058.402 -65058.402 253.87608 253.87608 51960.294 51960.294 -7993.95 -7993.95 Loop time of 11.2628 on 1 procs for 1000 steps with 2000 atoms Performance: 7.671 ns/day, 3.129 hours/ns, 88.787 timesteps/s, 177.575 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.114 | 11.114 | 11.114 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060673 | 0.060673 | 0.060673 | 0.0 | 0.54 Output | 5.0655e-05 | 5.0655e-05 | 5.0655e-05 | 0.0 | 0.00 Modify | 0.070398 | 0.070398 | 0.070398 | 0.0 | 0.63 Other | | 0.01769 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79158e+06 ave 2.79158e+06 max 2.79158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791576 Ave neighs/atom = 1395.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166474182025, Press = 211.330079783309 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -64992.802 -64992.802 -65058.402 -65058.402 253.87608 253.87608 51960.294 51960.294 -7993.95 -7993.95 113000 -64992.413 -64992.413 -65058.08 -65058.08 254.13928 254.13928 51980.416 51980.416 -14823.582 -14823.582 Loop time of 11.4951 on 1 procs for 1000 steps with 2000 atoms Performance: 7.516 ns/day, 3.193 hours/ns, 86.994 timesteps/s, 173.987 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062745 | 0.062745 | 0.062745 | 0.0 | 0.55 Output | 5.7127e-05 | 5.7127e-05 | 5.7127e-05 | 0.0 | 0.00 Modify | 0.073204 | 0.073204 | 0.073204 | 0.0 | 0.64 Other | | 0.01977 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79163e+06 ave 2.79163e+06 max 2.79163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791634 Ave neighs/atom = 1395.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162694025642, Press = 190.115141842883 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -64992.413 -64992.413 -65058.08 -65058.08 254.13928 254.13928 51980.416 51980.416 -14823.582 -14823.582 114000 -64991.724 -64991.724 -65057.704 -65057.704 255.34916 255.34916 51945.418 51945.418 -3318.7173 -3318.7173 Loop time of 11.281 on 1 procs for 1000 steps with 2000 atoms Performance: 7.659 ns/day, 3.134 hours/ns, 88.644 timesteps/s, 177.289 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.134 | 11.134 | 11.134 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058893 | 0.058893 | 0.058893 | 0.0 | 0.52 Output | 5.1937e-05 | 5.1937e-05 | 5.1937e-05 | 0.0 | 0.00 Modify | 0.070837 | 0.070837 | 0.070837 | 0.0 | 0.63 Other | | 0.01742 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79086e+06 ave 2.79086e+06 max 2.79086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790864 Ave neighs/atom = 1395.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160085763463, Press = 199.167798205853 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -64991.724 -64991.724 -65057.704 -65057.704 255.34916 255.34916 51945.418 51945.418 -3318.7173 -3318.7173 115000 -64991.212 -64991.212 -65057.654 -65057.654 257.13812 257.13812 51943.869 51943.869 -2894.803 -2894.803 Loop time of 11.4998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.513 ns/day, 3.194 hours/ns, 86.958 timesteps/s, 173.916 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062797 | 0.062797 | 0.062797 | 0.0 | 0.55 Output | 8.2364e-05 | 8.2364e-05 | 8.2364e-05 | 0.0 | 0.00 Modify | 0.072649 | 0.072649 | 0.072649 | 0.0 | 0.63 Other | | 0.01937 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79238e+06 ave 2.79238e+06 max 2.79238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792380 Ave neighs/atom = 1396.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158612110574, Press = 218.105924787784 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -64991.212 -64991.212 -65057.654 -65057.654 257.13812 257.13812 51943.869 51943.869 -2894.803 -2894.803 116000 -64993.124 -64993.124 -65058.904 -65058.904 254.57648 254.57648 51926.939 51926.939 2142.6663 2142.6663 Loop time of 11.2857 on 1 procs for 1000 steps with 2000 atoms Performance: 7.656 ns/day, 3.135 hours/ns, 88.608 timesteps/s, 177.215 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060331 | 0.060331 | 0.060331 | 0.0 | 0.53 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.070567 | 0.070567 | 0.070567 | 0.0 | 0.63 Other | | 0.01811 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79238e+06 ave 2.79238e+06 max 2.79238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792376 Ave neighs/atom = 1396.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158762646362, Press = 243.21066758848 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -64993.124 -64993.124 -65058.904 -65058.904 254.57648 254.57648 51926.939 51926.939 2142.6663 2142.6663 117000 -64992.111 -64992.111 -65057.883 -65057.883 254.54299 254.54299 51912.614 51912.614 7028.2012 7028.2012 Loop time of 11.1751 on 1 procs for 1000 steps with 2000 atoms Performance: 7.731 ns/day, 3.104 hours/ns, 89.485 timesteps/s, 178.969 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06118 | 0.06118 | 0.06118 | 0.0 | 0.55 Output | 3.7621e-05 | 3.7621e-05 | 3.7621e-05 | 0.0 | 0.00 Modify | 0.07032 | 0.07032 | 0.07032 | 0.0 | 0.63 Other | | 0.01854 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79335e+06 ave 2.79335e+06 max 2.79335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793352 Ave neighs/atom = 1396.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154852501004, Press = 253.357990973078 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -64992.111 -64992.111 -65057.883 -65057.883 254.54299 254.54299 51912.614 51912.614 7028.2012 7028.2012 118000 -64990.308 -64990.308 -65057.345 -65057.345 259.4388 259.4388 51900.366 51900.366 10813.951 10813.951 Loop time of 11.1625 on 1 procs for 1000 steps with 2000 atoms Performance: 7.740 ns/day, 3.101 hours/ns, 89.585 timesteps/s, 179.171 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.015 | 11.015 | 11.015 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060261 | 0.060261 | 0.060261 | 0.0 | 0.54 Output | 4.269e-05 | 4.269e-05 | 4.269e-05 | 0.0 | 0.00 Modify | 0.069641 | 0.069641 | 0.069641 | 0.0 | 0.62 Other | | 0.01791 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79369e+06 ave 2.79369e+06 max 2.79369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793690 Ave neighs/atom = 1396.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155457571096, Press = 256.791176367559 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -64990.308 -64990.308 -65057.345 -65057.345 259.4388 259.4388 51900.366 51900.366 10813.951 10813.951 119000 -64990.004 -64990.004 -65057.101 -65057.101 259.66938 259.66938 51914.303 51914.303 6464.7761 6464.7761 Loop time of 11.3715 on 1 procs for 1000 steps with 2000 atoms Performance: 7.598 ns/day, 3.159 hours/ns, 87.939 timesteps/s, 175.878 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.216 | 11.216 | 11.216 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063779 | 0.063779 | 0.063779 | 0.0 | 0.56 Output | 3.6568e-05 | 3.6568e-05 | 3.6568e-05 | 0.0 | 0.00 Modify | 0.071993 | 0.071993 | 0.071993 | 0.0 | 0.63 Other | | 0.01957 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79465e+06 ave 2.79465e+06 max 2.79465e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794654 Ave neighs/atom = 1397.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153354288892, Press = 243.183798721125 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -64990.004 -64990.004 -65057.101 -65057.101 259.66938 259.66938 51914.303 51914.303 6464.7761 6464.7761 120000 -64993.439 -64993.439 -65059.03 -65059.03 253.84519 253.84519 51923.475 51923.475 3169.8475 3169.8475 Loop time of 11.1522 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.668 timesteps/s, 179.336 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060501 | 0.060501 | 0.060501 | 0.0 | 0.54 Output | 7.1253e-05 | 7.1253e-05 | 7.1253e-05 | 0.0 | 0.00 Modify | 0.070826 | 0.070826 | 0.070826 | 0.0 | 0.64 Other | | 0.01877 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79388e+06 ave 2.79388e+06 max 2.79388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793880 Ave neighs/atom = 1396.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151576517992, Press = 212.840900315556 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -64993.439 -64993.439 -65059.03 -65059.03 253.84519 253.84519 51923.475 51923.475 3169.8475 3169.8475 121000 -64995.298 -64995.298 -65058.506 -65058.506 244.62261 244.62261 51894.394 51894.394 12424.967 12424.967 Loop time of 11.0959 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.123 timesteps/s, 180.246 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060988 | 0.060988 | 0.060988 | 0.0 | 0.55 Output | 3.9374e-05 | 3.9374e-05 | 3.9374e-05 | 0.0 | 0.00 Modify | 0.070954 | 0.070954 | 0.070954 | 0.0 | 0.64 Other | | 0.01853 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793316 Ave neighs/atom = 1396.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148645212955, Press = 199.413327333712 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -64995.298 -64995.298 -65058.506 -65058.506 244.62261 244.62261 51894.394 51894.394 12424.967 12424.967 122000 -64990.413 -64990.413 -65056.049 -65056.049 254.01744 254.01744 51930.591 51930.591 1486.382 1486.382 Loop time of 11.103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.066 timesteps/s, 180.132 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061005 | 0.061005 | 0.061005 | 0.0 | 0.55 Output | 3.9313e-05 | 3.9313e-05 | 3.9313e-05 | 0.0 | 0.00 Modify | 0.070009 | 0.070009 | 0.070009 | 0.0 | 0.63 Other | | 0.01863 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7948e+06 ave 2.7948e+06 max 2.7948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794800 Ave neighs/atom = 1397.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151677766858, Press = 205.378664844792 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -64990.413 -64990.413 -65056.049 -65056.049 254.01744 254.01744 51930.591 51930.591 1486.382 1486.382 123000 -64992.712 -64992.712 -65058.104 -65058.104 253.07584 253.07584 51947.49 51947.49 -3930.5341 -3930.5341 Loop time of 11.0991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.098 timesteps/s, 180.195 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.949 | 10.949 | 10.949 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061239 | 0.061239 | 0.061239 | 0.0 | 0.55 Output | 3.6257e-05 | 3.6257e-05 | 3.6257e-05 | 0.0 | 0.00 Modify | 0.070287 | 0.070287 | 0.070287 | 0.0 | 0.63 Other | | 0.01885 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79283e+06 ave 2.79283e+06 max 2.79283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792832 Ave neighs/atom = 1396.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15032140139, Press = 211.103738282297 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -64992.712 -64992.712 -65058.104 -65058.104 253.07584 253.07584 51947.49 51947.49 -3930.5341 -3930.5341 124000 -64991.233 -64991.233 -65057.039 -65057.039 254.67825 254.67825 51950.608 51950.608 -4982.398 -4982.398 Loop time of 11.2602 on 1 procs for 1000 steps with 2000 atoms Performance: 7.673 ns/day, 3.128 hours/ns, 88.808 timesteps/s, 177.617 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.105 | 11.105 | 11.105 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063841 | 0.063841 | 0.063841 | 0.0 | 0.57 Output | 0.0001285 | 0.0001285 | 0.0001285 | 0.0 | 0.00 Modify | 0.071539 | 0.071539 | 0.071539 | 0.0 | 0.64 Other | | 0.01993 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792462 Ave neighs/atom = 1396.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148342372908, Press = 236.845090385631 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -64991.233 -64991.233 -65057.039 -65057.039 254.67825 254.67825 51950.608 51950.608 -4982.398 -4982.398 125000 -64991.418 -64991.418 -65056.263 -65056.263 250.95394 250.95394 51941.566 51941.566 -1905.463 -1905.463 Loop time of 11.2934 on 1 procs for 1000 steps with 2000 atoms Performance: 7.650 ns/day, 3.137 hours/ns, 88.547 timesteps/s, 177.095 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06448 | 0.06448 | 0.06448 | 0.0 | 0.57 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.071591 | 0.071591 | 0.071591 | 0.0 | 0.63 Other | | 0.02 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7917e+06 ave 2.7917e+06 max 2.7917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791704 Ave neighs/atom = 1395.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14515680881, Press = 242.495568395924 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -64991.418 -64991.418 -65056.263 -65056.263 250.95394 250.95394 51941.566 51941.566 -1905.463 -1905.463 126000 -64991.405 -64991.405 -65055.283 -65055.283 247.21246 247.21246 51994.968 51994.968 -18636.905 -18636.905 Loop time of 11.5766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.463 ns/day, 3.216 hours/ns, 86.381 timesteps/s, 172.762 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.41 | 11.41 | 11.41 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068279 | 0.068279 | 0.068279 | 0.0 | 0.59 Output | 3.8282e-05 | 3.8282e-05 | 3.8282e-05 | 0.0 | 0.00 Modify | 0.076519 | 0.076519 | 0.076519 | 0.0 | 0.66 Other | | 0.02167 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79216e+06 ave 2.79216e+06 max 2.79216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792160 Ave neighs/atom = 1396.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145054079566, Press = 256.471696628994 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -64991.405 -64991.405 -65055.283 -65055.283 247.21246 247.21246 51994.968 51994.968 -18636.905 -18636.905 127000 -64992.108 -64992.108 -65056.852 -65056.852 250.56601 250.56601 51981.282 51981.282 -14373.515 -14373.515 Loop time of 11.1186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.771 ns/day, 3.088 hours/ns, 89.940 timesteps/s, 179.879 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063453 | 0.063453 | 0.063453 | 0.0 | 0.57 Output | 4.1237e-05 | 4.1237e-05 | 4.1237e-05 | 0.0 | 0.00 Modify | 0.070956 | 0.070956 | 0.070956 | 0.0 | 0.64 Other | | 0.01983 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79002e+06 ave 2.79002e+06 max 2.79002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790020 Ave neighs/atom = 1395.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148757897403, Press = 227.883022635415 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -64992.108 -64992.108 -65056.852 -65056.852 250.56601 250.56601 51981.282 51981.282 -14373.515 -14373.515 128000 -64993.315 -64993.315 -65059.044 -65059.044 254.37797 254.37797 51947.419 51947.419 -4130.2685 -4130.2685 Loop time of 11.1497 on 1 procs for 1000 steps with 2000 atoms Performance: 7.749 ns/day, 3.097 hours/ns, 89.689 timesteps/s, 179.378 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065161 | 0.065161 | 0.065161 | 0.0 | 0.58 Output | 3.771e-05 | 3.771e-05 | 3.771e-05 | 0.0 | 0.00 Modify | 0.071542 | 0.071542 | 0.071542 | 0.0 | 0.64 Other | | 0.02078 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16517 ave 16517 max 16517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79014e+06 ave 2.79014e+06 max 2.79014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790144 Ave neighs/atom = 1395.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150096503258, Press = 207.966008432685 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -64993.315 -64993.315 -65059.044 -65059.044 254.37797 254.37797 51947.419 51947.419 -4130.2685 -4130.2685 129000 -64990.494 -64990.494 -65057.973 -65057.973 261.1499 261.1499 51938.438 51938.438 -1251.9626 -1251.9626 Loop time of 11.3249 on 1 procs for 1000 steps with 2000 atoms Performance: 7.629 ns/day, 3.146 hours/ns, 88.301 timesteps/s, 176.602 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.166 | 11.166 | 11.166 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065282 | 0.065282 | 0.065282 | 0.0 | 0.58 Output | 3.8082e-05 | 3.8082e-05 | 3.8082e-05 | 0.0 | 0.00 Modify | 0.072821 | 0.072821 | 0.072821 | 0.0 | 0.64 Other | | 0.02041 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79225e+06 ave 2.79225e+06 max 2.79225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792246 Ave neighs/atom = 1396.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150798973895, Press = 214.802820066172 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -64990.494 -64990.494 -65057.973 -65057.973 261.1499 261.1499 51938.438 51938.438 -1251.9626 -1251.9626 130000 -64991.182 -64991.182 -65057.597 -65057.597 257.03201 257.03201 51918.243 51918.243 5088.4627 5088.4627 Loop time of 11.205 on 1 procs for 1000 steps with 2000 atoms Performance: 7.711 ns/day, 3.112 hours/ns, 89.246 timesteps/s, 178.492 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.049 | 11.049 | 11.049 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064176 | 0.064176 | 0.064176 | 0.0 | 0.57 Output | 6.2156e-05 | 6.2156e-05 | 6.2156e-05 | 0.0 | 0.00 Modify | 0.072019 | 0.072019 | 0.072019 | 0.0 | 0.64 Other | | 0.01985 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7926e+06 ave 2.7926e+06 max 2.7926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792604 Ave neighs/atom = 1396.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148630162163, Press = 212.757294754898 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -64991.182 -64991.182 -65057.597 -65057.597 257.03201 257.03201 51918.243 51918.243 5088.4627 5088.4627 131000 -64994.049 -64994.049 -65058.525 -65058.525 249.5278 249.5278 51897.636 51897.636 11114.207 11114.207 Loop time of 11.1759 on 1 procs for 1000 steps with 2000 atoms Performance: 7.731 ns/day, 3.104 hours/ns, 89.479 timesteps/s, 178.957 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063537 | 0.063537 | 0.063537 | 0.0 | 0.57 Output | 3.7751e-05 | 3.7751e-05 | 3.7751e-05 | 0.0 | 0.00 Modify | 0.072777 | 0.072777 | 0.072777 | 0.0 | 0.65 Other | | 0.02011 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79344e+06 ave 2.79344e+06 max 2.79344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793436 Ave neighs/atom = 1396.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147546555556, Press = 204.103985491776 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -64994.049 -64994.049 -65058.525 -65058.525 249.5278 249.5278 51897.636 51897.636 11114.207 11114.207 132000 -64993.717 -64993.717 -65056.464 -65056.464 242.83784 242.83784 51902.37 51902.37 10067.732 10067.732 Loop time of 11.1024 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.070 timesteps/s, 180.140 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061354 | 0.061354 | 0.061354 | 0.0 | 0.55 Output | 3.8292e-05 | 3.8292e-05 | 3.8292e-05 | 0.0 | 0.00 Modify | 0.069876 | 0.069876 | 0.069876 | 0.0 | 0.63 Other | | 0.01862 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79472e+06 ave 2.79472e+06 max 2.79472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794716 Ave neighs/atom = 1397.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149973475182, Press = 219.973323398284 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -64993.717 -64993.717 -65056.464 -65056.464 242.83784 242.83784 51902.37 51902.37 10067.732 10067.732 133000 -64994.055 -64994.055 -65057.852 -65057.852 246.9014 246.9014 51929.352 51929.352 1372.1689 1372.1689 Loop time of 11.2179 on 1 procs for 1000 steps with 2000 atoms Performance: 7.702 ns/day, 3.116 hours/ns, 89.143 timesteps/s, 178.286 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.064 | 11.064 | 11.064 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063517 | 0.063517 | 0.063517 | 0.0 | 0.57 Output | 6.0904e-05 | 6.0904e-05 | 6.0904e-05 | 0.0 | 0.00 Modify | 0.071288 | 0.071288 | 0.071288 | 0.0 | 0.64 Other | | 0.01938 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79428e+06 ave 2.79428e+06 max 2.79428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794282 Ave neighs/atom = 1397.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150733485508, Press = 191.916337807143 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -64994.055 -64994.055 -65057.852 -65057.852 246.9014 246.9014 51929.352 51929.352 1372.1689 1372.1689 134000 -64991.72 -64991.72 -65058.034 -65058.034 256.64136 256.64136 51913.71 51913.71 6337.3435 6337.3435 Loop time of 11.6785 on 1 procs for 1000 steps with 2000 atoms Performance: 7.398 ns/day, 3.244 hours/ns, 85.627 timesteps/s, 171.254 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.524 | 11.524 | 11.524 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062937 | 0.062937 | 0.062937 | 0.0 | 0.54 Output | 3.5817e-05 | 3.5817e-05 | 3.5817e-05 | 0.0 | 0.00 Modify | 0.073463 | 0.073463 | 0.073463 | 0.0 | 0.63 Other | | 0.01838 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79304e+06 ave 2.79304e+06 max 2.79304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793036 Ave neighs/atom = 1396.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15040513333, Press = 170.055214044577 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -64991.72 -64991.72 -65058.034 -65058.034 256.64136 256.64136 51913.71 51913.71 6337.3435 6337.3435 135000 -64990.323 -64990.323 -65056.379 -65056.379 255.64546 255.64546 51909.78 51909.78 8169.459 8169.459 Loop time of 11.13 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.848 timesteps/s, 179.695 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.979 | 10.979 | 10.979 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061845 | 0.061845 | 0.061845 | 0.0 | 0.56 Output | 3.9023e-05 | 3.9023e-05 | 3.9023e-05 | 0.0 | 0.00 Modify | 0.070419 | 0.070419 | 0.070419 | 0.0 | 0.63 Other | | 0.01883 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79384e+06 ave 2.79384e+06 max 2.79384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793840 Ave neighs/atom = 1396.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152733316365, Press = 170.714310348924 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -64990.323 -64990.323 -65056.379 -65056.379 255.64546 255.64546 51909.78 51909.78 8169.459 8169.459 136000 -64996.913 -64996.913 -65058.577 -65058.577 238.64694 238.64694 51932.548 51932.548 410.78952 410.78952 Loop time of 11.2152 on 1 procs for 1000 steps with 2000 atoms Performance: 7.704 ns/day, 3.115 hours/ns, 89.165 timesteps/s, 178.329 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.068 | 11.068 | 11.068 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05974 | 0.05974 | 0.05974 | 0.0 | 0.53 Output | 5.4131e-05 | 5.4131e-05 | 5.4131e-05 | 0.0 | 0.00 Modify | 0.06991 | 0.06991 | 0.06991 | 0.0 | 0.62 Other | | 0.01758 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79388e+06 ave 2.79388e+06 max 2.79388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793882 Ave neighs/atom = 1396.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151240687255, Press = 188.305739268993 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -64996.913 -64996.913 -65058.577 -65058.577 238.64694 238.64694 51932.548 51932.548 410.78952 410.78952 137000 -64993.515 -64993.515 -65058.52 -65058.52 251.5784 251.5784 51944.947 51944.947 -3311.4529 -3311.4529 Loop time of 11.2461 on 1 procs for 1000 steps with 2000 atoms Performance: 7.683 ns/day, 3.124 hours/ns, 88.919 timesteps/s, 177.839 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.091 | 11.091 | 11.091 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063606 | 0.063606 | 0.063606 | 0.0 | 0.57 Output | 3.749e-05 | 3.749e-05 | 3.749e-05 | 0.0 | 0.00 Modify | 0.071918 | 0.071918 | 0.071918 | 0.0 | 0.64 Other | | 0.01941 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79298e+06 ave 2.79298e+06 max 2.79298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792984 Ave neighs/atom = 1396.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149196736878, Press = 210.691606565325 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -64993.515 -64993.515 -65058.52 -65058.52 251.5784 251.5784 51944.947 51944.947 -3311.4529 -3311.4529 138000 -64991.272 -64991.272 -65057.215 -65057.215 255.20487 255.20487 51939.583 51939.583 -1425.1879 -1425.1879 Loop time of 11.2465 on 1 procs for 1000 steps with 2000 atoms Performance: 7.682 ns/day, 3.124 hours/ns, 88.916 timesteps/s, 177.833 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062956 | 0.062956 | 0.062956 | 0.0 | 0.56 Output | 3.7791e-05 | 3.7791e-05 | 3.7791e-05 | 0.0 | 0.00 Modify | 0.070722 | 0.070722 | 0.070722 | 0.0 | 0.63 Other | | 0.01928 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79207e+06 ave 2.79207e+06 max 2.79207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792072 Ave neighs/atom = 1396.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148453229309, Press = 217.306734772699 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -64991.272 -64991.272 -65057.215 -65057.215 255.20487 255.20487 51939.583 51939.583 -1425.1879 -1425.1879 139000 -64992.756 -64992.756 -65059.664 -65059.664 258.9432 258.9432 51951.724 51951.724 -5856.9687 -5856.9687 Loop time of 11.1229 on 1 procs for 1000 steps with 2000 atoms Performance: 7.768 ns/day, 3.090 hours/ns, 89.904 timesteps/s, 179.809 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06175 | 0.06175 | 0.06175 | 0.0 | 0.56 Output | 3.8532e-05 | 3.8532e-05 | 3.8532e-05 | 0.0 | 0.00 Modify | 0.070408 | 0.070408 | 0.070408 | 0.0 | 0.63 Other | | 0.01877 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79265e+06 ave 2.79265e+06 max 2.79265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792652 Ave neighs/atom = 1396.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148791065911, Press = 235.789519147026 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -64992.756 -64992.756 -65059.664 -65059.664 258.9432 258.9432 51951.724 51951.724 -5856.9687 -5856.9687 140000 -64991.608 -64991.608 -65056.526 -65056.526 251.24292 251.24292 51951.886 51951.886 -5022.384 -5022.384 Loop time of 11.4036 on 1 procs for 1000 steps with 2000 atoms Performance: 7.577 ns/day, 3.168 hours/ns, 87.692 timesteps/s, 175.383 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.244 | 11.244 | 11.244 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065135 | 0.065135 | 0.065135 | 0.0 | 0.57 Output | 3.7851e-05 | 3.7851e-05 | 3.7851e-05 | 0.0 | 0.00 Modify | 0.074136 | 0.074136 | 0.074136 | 0.0 | 0.65 Other | | 0.0205 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79184e+06 ave 2.79184e+06 max 2.79184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791844 Ave neighs/atom = 1395.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148508185905, Press = 247.948224825508 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -64991.608 -64991.608 -65056.526 -65056.526 251.24292 251.24292 51951.886 51951.886 -5022.384 -5022.384 141000 -64991.74 -64991.74 -65057.141 -65057.141 253.10886 253.10886 51989.392 51989.392 -17217.055 -17217.055 Loop time of 11.3984 on 1 procs for 1000 steps with 2000 atoms Performance: 7.580 ns/day, 3.166 hours/ns, 87.732 timesteps/s, 175.463 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.248 | 11.248 | 11.248 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06116 | 0.06116 | 0.06116 | 0.0 | 0.54 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.071253 | 0.071253 | 0.071253 | 0.0 | 0.63 Other | | 0.0181 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79188e+06 ave 2.79188e+06 max 2.79188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791880 Ave neighs/atom = 1395.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150866475686, Press = 246.237805178816 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -64991.74 -64991.74 -65057.141 -65057.141 253.10886 253.10886 51989.392 51989.392 -17217.055 -17217.055 142000 -64991.554 -64991.554 -65056.649 -65056.649 251.92551 251.92551 51975.317 51975.317 -12551.772 -12551.772 Loop time of 11.1622 on 1 procs for 1000 steps with 2000 atoms Performance: 7.740 ns/day, 3.101 hours/ns, 89.588 timesteps/s, 179.177 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.012 | 11.012 | 11.012 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06096 | 0.06096 | 0.06096 | 0.0 | 0.55 Output | 3.727e-05 | 3.727e-05 | 3.727e-05 | 0.0 | 0.00 Modify | 0.070221 | 0.070221 | 0.070221 | 0.0 | 0.63 Other | | 0.01853 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79033e+06 ave 2.79033e+06 max 2.79033e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790326 Ave neighs/atom = 1395.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150937799535, Press = 215.967629381932 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -64991.554 -64991.554 -65056.649 -65056.649 251.92551 251.92551 51975.317 51975.317 -12551.772 -12551.772 143000 -64990.661 -64990.661 -65056.594 -65056.594 255.16721 255.16721 51936.218 51936.218 -334.42823 -334.42823 Loop time of 11.5838 on 1 procs for 1000 steps with 2000 atoms Performance: 7.459 ns/day, 3.218 hours/ns, 86.327 timesteps/s, 172.655 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.428 | 11.428 | 11.428 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062412 | 0.062412 | 0.062412 | 0.0 | 0.54 Output | 3.7881e-05 | 3.7881e-05 | 3.7881e-05 | 0.0 | 0.00 Modify | 0.074821 | 0.074821 | 0.074821 | 0.0 | 0.65 Other | | 0.01881 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79063e+06 ave 2.79063e+06 max 2.79063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790626 Ave neighs/atom = 1395.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149526323736, Press = 197.54601346204 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -64990.661 -64990.661 -65056.594 -65056.594 255.16721 255.16721 51936.218 51936.218 -334.42823 -334.42823 144000 -64992.024 -64992.024 -65057.113 -65057.113 251.8986 251.8986 51900.01 51900.01 10776.152 10776.152 Loop time of 11.1838 on 1 procs for 1000 steps with 2000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.415 timesteps/s, 178.830 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060353 | 0.060353 | 0.060353 | 0.0 | 0.54 Output | 3.9103e-05 | 3.9103e-05 | 3.9103e-05 | 0.0 | 0.00 Modify | 0.071565 | 0.071565 | 0.071565 | 0.0 | 0.64 Other | | 0.01814 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79285e+06 ave 2.79285e+06 max 2.79285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792846 Ave neighs/atom = 1396.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155882312182, Press = 210.853889998853 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -64992.024 -64992.024 -65057.113 -65057.113 251.8986 251.8986 51900.01 51900.01 10776.152 10776.152 145000 -64992.615 -64992.615 -65057.558 -65057.558 251.33679 251.33679 51882.32 51882.32 16563.54 16563.54 Loop time of 11.409 on 1 procs for 1000 steps with 2000 atoms Performance: 7.573 ns/day, 3.169 hours/ns, 87.650 timesteps/s, 175.299 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.257 | 11.257 | 11.257 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060988 | 0.060988 | 0.060988 | 0.0 | 0.53 Output | 4.1347e-05 | 4.1347e-05 | 4.1347e-05 | 0.0 | 0.00 Modify | 0.072729 | 0.072729 | 0.072729 | 0.0 | 0.64 Other | | 0.0184 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7944e+06 ave 2.7944e+06 max 2.7944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794396 Ave neighs/atom = 1397.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157038927104, Press = 197.756896107074 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -64992.615 -64992.615 -65057.558 -65057.558 251.33679 251.33679 51882.32 51882.32 16563.54 16563.54 146000 -64991.491 -64991.491 -65057.763 -65057.763 256.47753 256.47753 51884.268 51884.268 15742.578 15742.578 Loop time of 11.4433 on 1 procs for 1000 steps with 2000 atoms Performance: 7.550 ns/day, 3.179 hours/ns, 87.388 timesteps/s, 174.775 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062491 | 0.062491 | 0.062491 | 0.0 | 0.55 Output | 5.363e-05 | 5.363e-05 | 5.363e-05 | 0.0 | 0.00 Modify | 0.072231 | 0.072231 | 0.072231 | 0.0 | 0.63 Other | | 0.0188 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7954e+06 ave 2.7954e+06 max 2.7954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795396 Ave neighs/atom = 1397.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161286128345, Press = 204.69814701712 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -64991.491 -64991.491 -65057.763 -65057.763 256.47753 256.47753 51884.268 51884.268 15742.578 15742.578 147000 -64994.783 -64994.783 -65057.215 -65057.215 241.61892 241.61892 51890.84 51890.84 13687.465 13687.465 Loop time of 11.6692 on 1 procs for 1000 steps with 2000 atoms Performance: 7.404 ns/day, 3.241 hours/ns, 85.695 timesteps/s, 171.391 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064016 | 0.064016 | 0.064016 | 0.0 | 0.55 Output | 4.795e-05 | 4.795e-05 | 4.795e-05 | 0.0 | 0.00 Modify | 0.074073 | 0.074073 | 0.074073 | 0.0 | 0.63 Other | | 0.01961 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16558 ave 16558 max 16558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79526e+06 ave 2.79526e+06 max 2.79526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795262 Ave neighs/atom = 1397.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162313543591, Press = 221.943565673104 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -64994.783 -64994.783 -65057.215 -65057.215 241.61892 241.61892 51890.84 51890.84 13687.465 13687.465 148000 -64992.714 -64992.714 -65057.021 -65057.021 248.87263 248.87263 51860.676 51860.676 23592.404 23592.404 Loop time of 11.4037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.577 ns/day, 3.168 hours/ns, 87.691 timesteps/s, 175.382 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.25 | 11.25 | 11.25 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061432 | 0.061432 | 0.061432 | 0.0 | 0.54 Output | 5.5344e-05 | 5.5344e-05 | 5.5344e-05 | 0.0 | 0.00 Modify | 0.07298 | 0.07298 | 0.07298 | 0.0 | 0.64 Other | | 0.01881 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79476e+06 ave 2.79476e+06 max 2.79476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794762 Ave neighs/atom = 1397.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162939228813, Press = 220.663585951197 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -64992.714 -64992.714 -65057.021 -65057.021 248.87263 248.87263 51860.676 51860.676 23592.404 23592.404 149000 -64990.964 -64990.964 -65056.713 -65056.713 254.45602 254.45602 51907.181 51907.181 8631.5584 8631.5584 Loop time of 11.2167 on 1 procs for 1000 steps with 2000 atoms Performance: 7.703 ns/day, 3.116 hours/ns, 89.152 timesteps/s, 178.305 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.069 | 11.069 | 11.069 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06014 | 0.06014 | 0.06014 | 0.0 | 0.54 Output | 4.4043e-05 | 4.4043e-05 | 4.4043e-05 | 0.0 | 0.00 Modify | 0.07007 | 0.07007 | 0.07007 | 0.0 | 0.62 Other | | 0.01788 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79656e+06 ave 2.79656e+06 max 2.79656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796558 Ave neighs/atom = 1398.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162709901075, Press = 226.238317692389 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -64990.964 -64990.964 -65056.713 -65056.713 254.45602 254.45602 51907.181 51907.181 8631.5584 8631.5584 150000 -64989.371 -64989.371 -65057.158 -65057.158 262.34207 262.34207 51925.641 51925.641 2888.5526 2888.5526 Loop time of 11.5382 on 1 procs for 1000 steps with 2000 atoms Performance: 7.488 ns/day, 3.205 hours/ns, 86.669 timesteps/s, 173.337 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.386 | 11.386 | 11.386 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061981 | 0.061981 | 0.061981 | 0.0 | 0.54 Output | 3.752e-05 | 3.752e-05 | 3.752e-05 | 0.0 | 0.00 Modify | 0.072253 | 0.072253 | 0.072253 | 0.0 | 0.63 Other | | 0.01793 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79422e+06 ave 2.79422e+06 max 2.79422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794216 Ave neighs/atom = 1397.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165167754882, Press = 234.043569119418 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -64989.371 -64989.371 -65057.158 -65057.158 262.34207 262.34207 51925.641 51925.641 2888.5526 2888.5526 151000 -64994.441 -64994.441 -65059.262 -65059.262 250.86328 250.86328 51953.981 51953.981 -6398.5165 -6398.5165 Loop time of 11.3368 on 1 procs for 1000 steps with 2000 atoms Performance: 7.621 ns/day, 3.149 hours/ns, 88.208 timesteps/s, 176.417 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.184 | 11.184 | 11.184 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06189 | 0.06189 | 0.06189 | 0.0 | 0.55 Output | 3.7781e-05 | 3.7781e-05 | 3.7781e-05 | 0.0 | 0.00 Modify | 0.07185 | 0.07185 | 0.07185 | 0.0 | 0.63 Other | | 0.01873 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79305e+06 ave 2.79305e+06 max 2.79305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793046 Ave neighs/atom = 1396.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164688321274, Press = 219.385997810641 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -64994.441 -64994.441 -65059.262 -65059.262 250.86328 250.86328 51953.981 51953.981 -6398.5165 -6398.5165 152000 -64994.562 -64994.562 -65058.846 -65058.846 248.78654 248.78654 51949.787 51949.787 -4873.3097 -4873.3097 Loop time of 11.4799 on 1 procs for 1000 steps with 2000 atoms Performance: 7.526 ns/day, 3.189 hours/ns, 87.109 timesteps/s, 174.217 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060901 | 0.060901 | 0.060901 | 0.0 | 0.53 Output | 5.5023e-05 | 5.5023e-05 | 5.5023e-05 | 0.0 | 0.00 Modify | 0.072177 | 0.072177 | 0.072177 | 0.0 | 0.63 Other | | 0.0183 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79199e+06 ave 2.79199e+06 max 2.79199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791990 Ave neighs/atom = 1395.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16173439741, Press = 228.83942129085 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -64994.562 -64994.562 -65058.846 -65058.846 248.78654 248.78654 51949.787 51949.787 -4873.3097 -4873.3097 153000 -64991.134 -64991.134 -65056.047 -65056.047 251.22298 251.22298 51969.777 51969.777 -10742.357 -10742.357 Loop time of 12.1155 on 1 procs for 1000 steps with 2000 atoms Performance: 7.131 ns/day, 3.365 hours/ns, 82.539 timesteps/s, 165.078 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.954 | 11.954 | 11.954 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064486 | 0.064486 | 0.064486 | 0.0 | 0.53 Output | 5.4191e-05 | 5.4191e-05 | 5.4191e-05 | 0.0 | 0.00 Modify | 0.076936 | 0.076936 | 0.076936 | 0.0 | 0.64 Other | | 0.01976 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.792e+06 ave 2.792e+06 max 2.792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792002 Ave neighs/atom = 1396.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159358916186, Press = 220.812814360619 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -64991.134 -64991.134 -65056.047 -65056.047 251.22298 251.22298 51969.777 51969.777 -10742.357 -10742.357 154000 -64991.033 -64991.033 -65056.998 -65056.998 255.2902 255.2902 51967.412 51967.412 -10057.689 -10057.689 Loop time of 11.6693 on 1 procs for 1000 steps with 2000 atoms Performance: 7.404 ns/day, 3.241 hours/ns, 85.695 timesteps/s, 171.390 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.505 | 11.505 | 11.505 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067665 | 0.067665 | 0.067665 | 0.0 | 0.58 Output | 3.6328e-05 | 3.6328e-05 | 3.6328e-05 | 0.0 | 0.00 Modify | 0.075867 | 0.075867 | 0.075867 | 0.0 | 0.65 Other | | 0.02097 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79102e+06 ave 2.79102e+06 max 2.79102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791022 Ave neighs/atom = 1395.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164072055423, Press = 208.848773688706 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -64991.033 -64991.033 -65056.998 -65056.998 255.2902 255.2902 51967.412 51967.412 -10057.689 -10057.689 155000 -64992.263 -64992.263 -65057.354 -65057.354 251.90638 251.90638 51986.598 51986.598 -16251.992 -16251.992 Loop time of 11.393 on 1 procs for 1000 steps with 2000 atoms Performance: 7.584 ns/day, 3.165 hours/ns, 87.773 timesteps/s, 175.546 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.231 | 11.231 | 11.231 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067046 | 0.067046 | 0.067046 | 0.0 | 0.59 Output | 5.6165e-05 | 5.6165e-05 | 5.6165e-05 | 0.0 | 0.00 Modify | 0.073856 | 0.073856 | 0.073856 | 0.0 | 0.65 Other | | 0.02119 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7912e+06 ave 2.7912e+06 max 2.7912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791202 Ave neighs/atom = 1395.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165576343218, Press = 222.335391246324 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -64992.263 -64992.263 -65057.354 -65057.354 251.90638 251.90638 51986.598 51986.598 -16251.992 -16251.992 156000 -64992.397 -64992.397 -65057.646 -65057.646 252.52016 252.52016 51945.311 51945.311 -3408.9667 -3408.9667 Loop time of 11.4022 on 1 procs for 1000 steps with 2000 atoms Performance: 7.578 ns/day, 3.167 hours/ns, 87.703 timesteps/s, 175.405 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.249 | 11.249 | 11.249 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061269 | 0.061269 | 0.061269 | 0.0 | 0.54 Output | 3.6428e-05 | 3.6428e-05 | 3.6428e-05 | 0.0 | 0.00 Modify | 0.073011 | 0.073011 | 0.073011 | 0.0 | 0.64 Other | | 0.0189 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79016e+06 ave 2.79016e+06 max 2.79016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790162 Ave neighs/atom = 1395.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166914513561, Press = 210.469375236963 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -64992.397 -64992.397 -65057.646 -65057.646 252.52016 252.52016 51945.311 51945.311 -3408.9667 -3408.9667 157000 -64993.801 -64993.801 -65058.574 -65058.574 250.68072 250.68072 51951.456 51951.456 -5615.3166 -5615.3166 Loop time of 11.2106 on 1 procs for 1000 steps with 2000 atoms Performance: 7.707 ns/day, 3.114 hours/ns, 89.201 timesteps/s, 178.402 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.062 | 11.062 | 11.062 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059902 | 0.059902 | 0.059902 | 0.0 | 0.53 Output | 5.349e-05 | 5.349e-05 | 5.349e-05 | 0.0 | 0.00 Modify | 0.070408 | 0.070408 | 0.070408 | 0.0 | 0.63 Other | | 0.01781 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792458 Ave neighs/atom = 1396.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168459218108, Press = 225.313752490703 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -64993.801 -64993.801 -65058.574 -65058.574 250.68072 250.68072 51951.456 51951.456 -5615.3166 -5615.3166 158000 -64990.978 -64990.978 -65057.224 -65057.224 256.37852 256.37852 51927.689 51927.689 2135.1532 2135.1532 Loop time of 11.3989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.580 ns/day, 3.166 hours/ns, 87.728 timesteps/s, 175.456 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064953 | 0.064953 | 0.064953 | 0.0 | 0.57 Output | 4.3311e-05 | 4.3311e-05 | 4.3311e-05 | 0.0 | 0.00 Modify | 0.072618 | 0.072618 | 0.072618 | 0.0 | 0.64 Other | | 0.02042 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79198e+06 ave 2.79198e+06 max 2.79198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791984 Ave neighs/atom = 1395.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168903479098, Press = 218.071461086858 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -64990.978 -64990.978 -65057.224 -65057.224 256.37852 256.37852 51927.689 51927.689 2135.1532 2135.1532 159000 -64994.767 -64994.767 -65059.542 -65059.542 250.6855 250.6855 51922.874 51922.874 3438.5406 3438.5406 Loop time of 11.3204 on 1 procs for 1000 steps with 2000 atoms Performance: 7.632 ns/day, 3.145 hours/ns, 88.336 timesteps/s, 176.672 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.165 | 11.165 | 11.165 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063099 | 0.063099 | 0.063099 | 0.0 | 0.56 Output | 3.8512e-05 | 3.8512e-05 | 3.8512e-05 | 0.0 | 0.00 Modify | 0.072005 | 0.072005 | 0.072005 | 0.0 | 0.64 Other | | 0.01984 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79304e+06 ave 2.79304e+06 max 2.79304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793044 Ave neighs/atom = 1396.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165681769366, Press = 197.906571423643 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -64994.767 -64994.767 -65059.542 -65059.542 250.6855 250.6855 51922.874 51922.874 3438.5406 3438.5406 160000 -64991.332 -64991.332 -65057.903 -65057.903 257.63705 257.63705 51909.71 51909.71 7683.4203 7683.4203 Loop time of 11.3057 on 1 procs for 1000 steps with 2000 atoms Performance: 7.642 ns/day, 3.140 hours/ns, 88.451 timesteps/s, 176.902 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.15 | 11.15 | 11.15 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063916 | 0.063916 | 0.063916 | 0.0 | 0.57 Output | 3.5798e-05 | 3.5798e-05 | 3.5798e-05 | 0.0 | 0.00 Modify | 0.07174 | 0.07174 | 0.07174 | 0.0 | 0.63 Other | | 0.01972 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793316 Ave neighs/atom = 1396.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165418830194, Press = 181.826861281257 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -64991.332 -64991.332 -65057.903 -65057.903 257.63705 257.63705 51909.71 51909.71 7683.4203 7683.4203 161000 -64990.031 -64990.031 -65055.32 -65055.32 252.67835 252.67835 51891.165 51891.165 14132.794 14132.794 Loop time of 11.1379 on 1 procs for 1000 steps with 2000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.784 timesteps/s, 179.568 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060046 | 0.060046 | 0.060046 | 0.0 | 0.54 Output | 4.2098e-05 | 4.2098e-05 | 4.2098e-05 | 0.0 | 0.00 Modify | 0.069941 | 0.069941 | 0.069941 | 0.0 | 0.63 Other | | 0.01822 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79389e+06 ave 2.79389e+06 max 2.79389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793894 Ave neighs/atom = 1396.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164269695535, Press = 194.977747596149 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -64990.031 -64990.031 -65055.32 -65055.32 252.67835 252.67835 51891.165 51891.165 14132.794 14132.794 162000 -64991.789 -64991.789 -65059.237 -65059.237 261.03082 261.03082 51858.446 51858.446 23624.453 23624.453 Loop time of 11.1874 on 1 procs for 1000 steps with 2000 atoms Performance: 7.723 ns/day, 3.108 hours/ns, 89.386 timesteps/s, 178.772 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.035 | 11.035 | 11.035 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062197 | 0.062197 | 0.062197 | 0.0 | 0.56 Output | 5.0755e-05 | 5.0755e-05 | 5.0755e-05 | 0.0 | 0.00 Modify | 0.070721 | 0.070721 | 0.070721 | 0.0 | 0.63 Other | | 0.01933 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79514e+06 ave 2.79514e+06 max 2.79514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795142 Ave neighs/atom = 1397.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16250568792, Press = 188.2301844222 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -64991.789 -64991.789 -65059.237 -65059.237 261.03082 261.03082 51858.446 51858.446 23624.453 23624.453 163000 -64992.43 -64992.43 -65059.199 -65059.199 258.40121 258.40121 51898.31 51898.31 11207.996 11207.996 Loop time of 11.1704 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.522 timesteps/s, 179.045 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.02 | 11.02 | 11.02 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061116 | 0.061116 | 0.061116 | 0.0 | 0.55 Output | 3.9754e-05 | 3.9754e-05 | 3.9754e-05 | 0.0 | 0.00 Modify | 0.070404 | 0.070404 | 0.070404 | 0.0 | 0.63 Other | | 0.01921 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79677e+06 ave 2.79677e+06 max 2.79677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796772 Ave neighs/atom = 1398.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160821234958, Press = 192.141496444741 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -64992.43 -64992.43 -65059.199 -65059.199 258.40121 258.40121 51898.31 51898.31 11207.996 11207.996 164000 -64990.048 -64990.048 -65056.275 -65056.275 256.30643 256.30643 51920.198 51920.198 4867.2644 4867.2644 Loop time of 11.5932 on 1 procs for 1000 steps with 2000 atoms Performance: 7.453 ns/day, 3.220 hours/ns, 86.257 timesteps/s, 172.514 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.436 | 11.436 | 11.436 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063804 | 0.063804 | 0.063804 | 0.0 | 0.55 Output | 5.8169e-05 | 5.8169e-05 | 5.8169e-05 | 0.0 | 0.00 Modify | 0.073668 | 0.073668 | 0.073668 | 0.0 | 0.64 Other | | 0.01982 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79446e+06 ave 2.79446e+06 max 2.79446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794458 Ave neighs/atom = 1397.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159508510969, Press = 210.013945768814 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -64990.048 -64990.048 -65056.275 -65056.275 256.30643 256.30643 51920.198 51920.198 4867.2644 4867.2644 165000 -64992.646 -64992.646 -65057.791 -65057.791 252.11564 252.11564 51934.703 51934.703 -17.905907 -17.905907 Loop time of 11.3239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.630 ns/day, 3.146 hours/ns, 88.309 timesteps/s, 176.618 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063367 | 0.063367 | 0.063367 | 0.0 | 0.56 Output | 4.4824e-05 | 4.4824e-05 | 4.4824e-05 | 0.0 | 0.00 Modify | 0.072138 | 0.072138 | 0.072138 | 0.0 | 0.64 Other | | 0.01987 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79351e+06 ave 2.79351e+06 max 2.79351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793514 Ave neighs/atom = 1396.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161266662587, Press = 208.531818853908 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -64992.646 -64992.646 -65057.791 -65057.791 252.11564 252.11564 51934.703 51934.703 -17.905907 -17.905907 166000 -64993.267 -64993.267 -65058.193 -65058.193 251.27012 251.27012 51962.963 51962.963 -8857.4265 -8857.4265 Loop time of 11.4196 on 1 procs for 1000 steps with 2000 atoms Performance: 7.566 ns/day, 3.172 hours/ns, 87.569 timesteps/s, 175.138 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.264 | 11.264 | 11.264 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062662 | 0.062662 | 0.062662 | 0.0 | 0.55 Output | 3.9554e-05 | 3.9554e-05 | 3.9554e-05 | 0.0 | 0.00 Modify | 0.073253 | 0.073253 | 0.073253 | 0.0 | 0.64 Other | | 0.01958 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79279e+06 ave 2.79279e+06 max 2.79279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792792 Ave neighs/atom = 1396.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163119876356, Press = 193.337231540031 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -64993.267 -64993.267 -65058.193 -65058.193 251.27012 251.27012 51962.963 51962.963 -8857.4265 -8857.4265 167000 -64992.575 -64992.575 -65059.175 -65059.175 257.75158 257.75158 51952.808 51952.808 -5869.6362 -5869.6362 Loop time of 11.17 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.525 timesteps/s, 179.051 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061762 | 0.061762 | 0.061762 | 0.0 | 0.55 Output | 5.2669e-05 | 5.2669e-05 | 5.2669e-05 | 0.0 | 0.00 Modify | 0.070033 | 0.070033 | 0.070033 | 0.0 | 0.63 Other | | 0.01908 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79148e+06 ave 2.79148e+06 max 2.79148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791480 Ave neighs/atom = 1395.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162285117369, Press = 195.131657731133 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -64992.575 -64992.575 -65059.175 -65059.175 257.75158 257.75158 51952.808 51952.808 -5869.6362 -5869.6362 168000 -64993.956 -64993.956 -65057.595 -65057.595 246.29106 246.29106 51970.909 51970.909 -11220.766 -11220.766 Loop time of 11.3649 on 1 procs for 1000 steps with 2000 atoms Performance: 7.602 ns/day, 3.157 hours/ns, 87.991 timesteps/s, 175.981 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062492 | 0.062492 | 0.062492 | 0.0 | 0.55 Output | 3.6358e-05 | 3.6358e-05 | 3.6358e-05 | 0.0 | 0.00 Modify | 0.071948 | 0.071948 | 0.071948 | 0.0 | 0.63 Other | | 0.01914 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79231e+06 ave 2.79231e+06 max 2.79231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792308 Ave neighs/atom = 1396.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164282896853, Press = 186.628850878099 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -64993.956 -64993.956 -65057.595 -65057.595 246.29106 246.29106 51970.909 51970.909 -11220.766 -11220.766 169000 -64994.241 -64994.241 -65057.985 -65057.985 246.69401 246.69401 51962.253 51962.253 -8900.1207 -8900.1207 Loop time of 11.1972 on 1 procs for 1000 steps with 2000 atoms Performance: 7.716 ns/day, 3.110 hours/ns, 89.308 timesteps/s, 178.616 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.043 | 11.043 | 11.043 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062962 | 0.062962 | 0.062962 | 0.0 | 0.56 Output | 4.0326e-05 | 4.0326e-05 | 4.0326e-05 | 0.0 | 0.00 Modify | 0.071137 | 0.071137 | 0.071137 | 0.0 | 0.64 Other | | 0.01968 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79107e+06 ave 2.79107e+06 max 2.79107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791072 Ave neighs/atom = 1395.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164994783213, Press = 178.525554132214 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -64994.241 -64994.241 -65057.985 -65057.985 246.69401 246.69401 51962.253 51962.253 -8900.1207 -8900.1207 170000 -64993.525 -64993.525 -65056.952 -65056.952 245.46874 245.46874 51956.38 51956.38 -6700.6672 -6700.6672 Loop time of 11.4978 on 1 procs for 1000 steps with 2000 atoms Performance: 7.515 ns/day, 3.194 hours/ns, 86.973 timesteps/s, 173.947 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.342 | 11.342 | 11.342 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063122 | 0.063122 | 0.063122 | 0.0 | 0.55 Output | 4.2299e-05 | 4.2299e-05 | 4.2299e-05 | 0.0 | 0.00 Modify | 0.073131 | 0.073131 | 0.073131 | 0.0 | 0.64 Other | | 0.01975 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79165e+06 ave 2.79165e+06 max 2.79165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791648 Ave neighs/atom = 1395.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161805166968, Press = 170.124662081527 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -64993.525 -64993.525 -65056.952 -65056.952 245.46874 245.46874 51956.38 51956.38 -6700.6672 -6700.6672 171000 -64990.982 -64990.982 -65056.499 -65056.499 253.55803 253.55803 51942.784 51942.784 -2345.5163 -2345.5163 Loop time of 11.2441 on 1 procs for 1000 steps with 2000 atoms Performance: 7.684 ns/day, 3.123 hours/ns, 88.936 timesteps/s, 177.871 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 | 11.11 | 11.11 | 11.11 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05652 | 0.05652 | 0.05652 | 0.0 | 0.50 Output | 5.0113e-05 | 5.0113e-05 | 5.0113e-05 | 0.0 | 0.00 Modify | 0.06396 | 0.06396 | 0.06396 | 0.0 | 0.57 Other | | 0.01372 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79164e+06 ave 2.79164e+06 max 2.79164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791640 Ave neighs/atom = 1395.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162483663351, Press = 181.844829635247 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -64990.982 -64990.982 -65056.499 -65056.499 253.55803 253.55803 51942.784 51942.784 -2345.5163 -2345.5163 172000 -64995.383 -64995.383 -65058.49 -65058.49 244.23089 244.23089 51944.17 51944.17 -3420.448 -3420.448 Loop time of 10.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.289 timesteps/s, 182.577 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053419 | 0.053419 | 0.053419 | 0.0 | 0.49 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.0605 | 0.0605 | 0.0605 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79189e+06 ave 2.79189e+06 max 2.79189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791888 Ave neighs/atom = 1395.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164947296959, Press = 196.208866454092 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -64995.383 -64995.383 -65058.49 -65058.49 244.23089 244.23089 51944.17 51944.17 -3420.448 -3420.448 173000 -64991.696 -64991.696 -65056.335 -65056.335 250.15962 250.15962 51927.734 51927.734 2308.1511 2308.1511 Loop time of 10.9661 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.190 timesteps/s, 182.380 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052733 | 0.052733 | 0.052733 | 0.0 | 0.48 Output | 4.3452e-05 | 4.3452e-05 | 4.3452e-05 | 0.0 | 0.00 Modify | 0.060463 | 0.060463 | 0.060463 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79258e+06 ave 2.79258e+06 max 2.79258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792584 Ave neighs/atom = 1396.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164978686117, Press = 184.953709730699 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -64991.696 -64991.696 -65056.335 -65056.335 250.15962 250.15962 51927.734 51927.734 2308.1511 2308.1511 174000 -64990.918 -64990.918 -65056.434 -65056.434 253.55472 253.55472 51915.225 51915.225 6247.0997 6247.0997 Loop time of 10.9642 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.206 timesteps/s, 182.412 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052933 | 0.052933 | 0.052933 | 0.0 | 0.48 Output | 3.1229e-05 | 3.1229e-05 | 3.1229e-05 | 0.0 | 0.00 Modify | 0.060598 | 0.060598 | 0.060598 | 0.0 | 0.55 Other | | 0.01152 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79309e+06 ave 2.79309e+06 max 2.79309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793086 Ave neighs/atom = 1396.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166907663943, Press = 173.841551466318 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -64990.918 -64990.918 -65056.434 -65056.434 253.55472 253.55472 51915.225 51915.225 6247.0997 6247.0997 175000 -64994.715 -64994.715 -65057.488 -65057.488 242.94119 242.94119 51883.659 51883.659 15948.69 15948.69 Loop time of 10.9616 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.227 timesteps/s, 182.455 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053096 | 0.053096 | 0.053096 | 0.0 | 0.48 Output | 3.1118e-05 | 3.1118e-05 | 3.1118e-05 | 0.0 | 0.00 Modify | 0.060481 | 0.060481 | 0.060481 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79395e+06 ave 2.79395e+06 max 2.79395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793946 Ave neighs/atom = 1396.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165369405817, Press = 198.197588814318 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -64994.715 -64994.715 -65057.488 -65057.488 242.94119 242.94119 51883.659 51883.659 15948.69 15948.69 176000 -64991.083 -64991.083 -65057.017 -65057.017 255.17367 255.17367 51909.163 51909.163 7905.7585 7905.7585 Loop time of 10.9893 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.997 timesteps/s, 181.995 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053251 | 0.053251 | 0.053251 | 0.0 | 0.48 Output | 3.199e-05 | 3.199e-05 | 3.199e-05 | 0.0 | 0.00 Modify | 0.061166 | 0.061166 | 0.061166 | 0.0 | 0.56 Other | | 0.01199 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79544e+06 ave 2.79544e+06 max 2.79544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795442 Ave neighs/atom = 1397.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164881156278, Press = 213.687436744602 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -64991.083 -64991.083 -65057.017 -65057.017 255.17367 255.17367 51909.163 51909.163 7905.7585 7905.7585 177000 -64991.429 -64991.429 -65057.482 -65057.482 255.62929 255.62929 51902.684 51902.684 9758.7167 9758.7167 Loop time of 10.9648 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.201 timesteps/s, 182.402 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053047 | 0.053047 | 0.053047 | 0.0 | 0.48 Output | 3.214e-05 | 3.214e-05 | 3.214e-05 | 0.0 | 0.00 Modify | 0.060525 | 0.060525 | 0.060525 | 0.0 | 0.55 Other | | 0.01141 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79364e+06 ave 2.79364e+06 max 2.79364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793640 Ave neighs/atom = 1396.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165531659188, Press = 235.752843642974 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -64991.429 -64991.429 -65057.482 -65057.482 255.62929 255.62929 51902.684 51902.684 9758.7167 9758.7167 178000 -64991.895 -64991.895 -65057.312 -65057.312 253.17079 253.17079 51929.769 51929.769 1430.666 1430.666 Loop time of 10.9679 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.047 hours/ns, 91.175 timesteps/s, 182.350 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053056 | 0.053056 | 0.053056 | 0.0 | 0.48 Output | 2.9475e-05 | 2.9475e-05 | 2.9475e-05 | 0.0 | 0.00 Modify | 0.060352 | 0.060352 | 0.060352 | 0.0 | 0.55 Other | | 0.01143 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16579 ave 16579 max 16579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79449e+06 ave 2.79449e+06 max 2.79449e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794486 Ave neighs/atom = 1397.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166968619018, Press = 229.730132870318 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -64991.895 -64991.895 -65057.312 -65057.312 253.17079 253.17079 51929.769 51929.769 1430.666 1430.666 179000 -64991.926 -64991.926 -65055.85 -65055.85 247.39152 247.39152 51946.816 51946.816 -3436.9166 -3436.9166 Loop time of 10.9545 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.287 timesteps/s, 182.574 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053162 | 0.053162 | 0.053162 | 0.0 | 0.49 Output | 3.0978e-05 | 3.0978e-05 | 3.0978e-05 | 0.0 | 0.00 Modify | 0.060726 | 0.060726 | 0.060726 | 0.0 | 0.55 Other | | 0.01141 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79314e+06 ave 2.79314e+06 max 2.79314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793142 Ave neighs/atom = 1396.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165147598507, Press = 219.567185154187 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -64991.926 -64991.926 -65055.85 -65055.85 247.39152 247.39152 51946.816 51946.816 -3436.9166 -3436.9166 180000 -64992.885 -64992.885 -65058.361 -65058.361 253.39911 253.39911 51948.801 51948.801 -4624.9691 -4624.9691 Loop time of 11.1664 on 1 procs for 1000 steps with 2000 atoms Performance: 7.738 ns/day, 3.102 hours/ns, 89.555 timesteps/s, 179.109 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.038 | 11.038 | 11.038 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054303 | 0.054303 | 0.054303 | 0.0 | 0.49 Output | 3.4524e-05 | 3.4524e-05 | 3.4524e-05 | 0.0 | 0.00 Modify | 0.061982 | 0.061982 | 0.061982 | 0.0 | 0.56 Other | | 0.01207 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79238e+06 ave 2.79238e+06 max 2.79238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792382 Ave neighs/atom = 1396.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166644384361, Press = 222.308474270726 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -64992.885 -64992.885 -65058.361 -65058.361 253.39911 253.39911 51948.801 51948.801 -4624.9691 -4624.9691 181000 -64992.687 -64992.687 -65058.686 -65058.686 255.42224 255.42224 51976.679 51976.679 -13327.852 -13327.852 Loop time of 10.9739 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.126 timesteps/s, 182.251 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053518 | 0.053518 | 0.053518 | 0.0 | 0.49 Output | 3.2691e-05 | 3.2691e-05 | 3.2691e-05 | 0.0 | 0.00 Modify | 0.060449 | 0.060449 | 0.060449 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79213e+06 ave 2.79213e+06 max 2.79213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792132 Ave neighs/atom = 1396.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168213214475, Press = 230.389419741936 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -64992.687 -64992.687 -65058.686 -65058.686 255.42224 255.42224 51976.679 51976.679 -13327.852 -13327.852 182000 -64991.509 -64991.509 -65056.335 -65056.335 250.88194 250.88194 51976.28 51976.28 -13034.55 -13034.55 Loop time of 10.9586 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.253 timesteps/s, 182.506 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052782 | 0.052782 | 0.052782 | 0.0 | 0.48 Output | 3.1528e-05 | 3.1528e-05 | 3.1528e-05 | 0.0 | 0.00 Modify | 0.060461 | 0.060461 | 0.060461 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79056e+06 ave 2.79056e+06 max 2.79056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790558 Ave neighs/atom = 1395.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170570727457, Press = 227.395452780337 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -64991.509 -64991.509 -65056.335 -65056.335 250.88194 250.88194 51976.28 51976.28 -13034.55 -13034.55 183000 -64992.518 -64992.518 -65058.291 -65058.291 254.54626 254.54626 51966.922 51966.922 -10237.096 -10237.096 Loop time of 10.9615 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.228 timesteps/s, 182.456 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053524 | 0.053524 | 0.053524 | 0.0 | 0.49 Output | 4.1678e-05 | 4.1678e-05 | 4.1678e-05 | 0.0 | 0.00 Modify | 0.060749 | 0.060749 | 0.060749 | 0.0 | 0.55 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79065e+06 ave 2.79065e+06 max 2.79065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790646 Ave neighs/atom = 1395.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169493312408, Press = 217.612431859462 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -64992.518 -64992.518 -65058.291 -65058.291 254.54626 254.54626 51966.922 51966.922 -10237.096 -10237.096 184000 -64995.682 -64995.682 -65059.044 -65059.044 245.21718 245.21718 51946.407 51946.407 -4200.8613 -4200.8613 Loop time of 10.9703 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.155 timesteps/s, 182.310 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053262 | 0.053262 | 0.053262 | 0.0 | 0.49 Output | 3.2822e-05 | 3.2822e-05 | 3.2822e-05 | 0.0 | 0.00 Modify | 0.060575 | 0.060575 | 0.060575 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79126e+06 ave 2.79126e+06 max 2.79126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791260 Ave neighs/atom = 1395.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166450497065, Press = 213.623011966133 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -64995.682 -64995.682 -65059.044 -65059.044 245.21718 245.21718 51946.407 51946.407 -4200.8613 -4200.8613 185000 -64991.488 -64991.488 -65056.396 -65056.396 251.19762 251.19762 51939.488 51939.488 -1188.3855 -1188.3855 Loop time of 10.954 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.291 timesteps/s, 182.582 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053584 | 0.053584 | 0.053584 | 0.0 | 0.49 Output | 3.0127e-05 | 3.0127e-05 | 3.0127e-05 | 0.0 | 0.00 Modify | 0.060409 | 0.060409 | 0.060409 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79204e+06 ave 2.79204e+06 max 2.79204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792044 Ave neighs/atom = 1396.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166658508311, Press = 234.494825359084 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -64991.488 -64991.488 -65056.396 -65056.396 251.19762 251.19762 51939.488 51939.488 -1188.3855 -1188.3855 186000 -64991.881 -64991.881 -65056.541 -65056.541 250.24284 250.24284 51925.432 51925.432 2967.4239 2967.4239 Loop time of 10.9919 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.976 timesteps/s, 181.951 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053716 | 0.053716 | 0.053716 | 0.0 | 0.49 Output | 5.2358e-05 | 5.2358e-05 | 5.2358e-05 | 0.0 | 0.00 Modify | 0.060757 | 0.060757 | 0.060757 | 0.0 | 0.55 Other | | 0.01179 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7929e+06 ave 2.7929e+06 max 2.7929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792904 Ave neighs/atom = 1396.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168151397207, Press = 242.586809255785 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -64991.881 -64991.881 -65056.541 -65056.541 250.24284 250.24284 51925.432 51925.432 2967.4239 2967.4239 187000 -64990.33 -64990.33 -65056.084 -65056.084 254.47228 254.47228 51914.534 51914.534 6515.5046 6515.5046 Loop time of 10.9744 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.121 timesteps/s, 182.243 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053307 | 0.053307 | 0.053307 | 0.0 | 0.49 Output | 2.9315e-05 | 2.9315e-05 | 2.9315e-05 | 0.0 | 0.00 Modify | 0.060514 | 0.060514 | 0.060514 | 0.0 | 0.55 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79301e+06 ave 2.79301e+06 max 2.79301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793014 Ave neighs/atom = 1396.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165730529967, Press = 233.346246447495 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -64990.33 -64990.33 -65056.084 -65056.084 254.47228 254.47228 51914.534 51914.534 6515.5046 6515.5046 188000 -64991.543 -64991.543 -65057.002 -65057.002 253.33401 253.33401 51895.428 51895.428 12147.924 12147.924 Loop time of 10.9729 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.133 timesteps/s, 182.267 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05346 | 0.05346 | 0.05346 | 0.0 | 0.49 Output | 3.3152e-05 | 3.3152e-05 | 3.3152e-05 | 0.0 | 0.00 Modify | 0.060719 | 0.060719 | 0.060719 | 0.0 | 0.55 Other | | 0.01179 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79365e+06 ave 2.79365e+06 max 2.79365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793648 Ave neighs/atom = 1396.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165434650347, Press = 250.253528220145 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -64991.543 -64991.543 -65057.002 -65057.002 253.33401 253.33401 51895.428 51895.428 12147.924 12147.924 189000 -64991.053 -64991.053 -65055.844 -65055.844 250.74951 250.74951 51886.068 51886.068 15686.819 15686.819 Loop time of 10.9713 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.147 timesteps/s, 182.293 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053149 | 0.053149 | 0.053149 | 0.0 | 0.48 Output | 4.5294e-05 | 4.5294e-05 | 4.5294e-05 | 0.0 | 0.00 Modify | 0.060437 | 0.060437 | 0.060437 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16568 ave 16568 max 16568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7947e+06 ave 2.7947e+06 max 2.7947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794704 Ave neighs/atom = 1397.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164398976133, Press = 255.539631877077 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -64991.053 -64991.053 -65055.844 -65055.844 250.74951 250.74951 51886.068 51886.068 15686.819 15686.819 190000 -64991.324 -64991.324 -65057.295 -65057.295 255.31582 255.31582 51847.86 51847.86 27369.79 27369.79 Loop time of 10.9738 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.126 timesteps/s, 182.251 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052881 | 0.052881 | 0.052881 | 0.0 | 0.48 Output | 2.9425e-05 | 2.9425e-05 | 2.9425e-05 | 0.0 | 0.00 Modify | 0.06054 | 0.06054 | 0.06054 | 0.0 | 0.55 Other | | 0.01176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79493e+06 ave 2.79493e+06 max 2.79493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794934 Ave neighs/atom = 1397.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164347136764, Press = 261.496025278949 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -64991.324 -64991.324 -65057.295 -65057.295 255.31582 255.31582 51847.86 51847.86 27369.79 27369.79 191000 -64992.173 -64992.173 -65056.009 -65056.009 247.05278 247.05278 51865.121 51865.121 21803.976 21803.976 Loop time of 10.9839 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.042 timesteps/s, 182.085 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053451 | 0.053451 | 0.053451 | 0.0 | 0.49 Output | 3.0717e-05 | 3.0717e-05 | 3.0717e-05 | 0.0 | 0.00 Modify | 0.060282 | 0.060282 | 0.060282 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16583 ave 16583 max 16583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79715e+06 ave 2.79715e+06 max 2.79715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797150 Ave neighs/atom = 1398.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163087822439, Press = 256.008597959132 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -64992.173 -64992.173 -65056.009 -65056.009 247.05278 247.05278 51865.121 51865.121 21803.976 21803.976 192000 -64990.214 -64990.214 -65055.733 -65055.733 253.56697 253.56697 51917.873 51917.873 5597.2203 5597.2203 Loop time of 10.9832 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.048 timesteps/s, 182.096 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053372 | 0.053372 | 0.053372 | 0.0 | 0.49 Output | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 | 0.0 | 0.00 Modify | 0.060871 | 0.060871 | 0.060871 | 0.0 | 0.55 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7961e+06 ave 2.7961e+06 max 2.7961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796104 Ave neighs/atom = 1398.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160362791142, Press = 262.409090536137 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -64990.214 -64990.214 -65055.733 -65055.733 253.56697 253.56697 51917.873 51917.873 5597.2203 5597.2203 193000 -64992.606 -64992.606 -65056.43 -65056.43 247.00628 247.00628 51928.161 51928.161 2170.1813 2170.1813 Loop time of 10.9772 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.098 timesteps/s, 182.196 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053608 | 0.053608 | 0.053608 | 0.0 | 0.49 Output | 3.1569e-05 | 3.1569e-05 | 3.1569e-05 | 0.0 | 0.00 Modify | 0.060707 | 0.060707 | 0.060707 | 0.0 | 0.55 Other | | 0.01203 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79368e+06 ave 2.79368e+06 max 2.79368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793678 Ave neighs/atom = 1396.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159395682671, Press = 251.672397558433 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -64992.606 -64992.606 -65056.43 -65056.43 247.00628 247.00628 51928.161 51928.161 2170.1813 2170.1813 194000 -64990.696 -64990.696 -65056.443 -65056.443 254.44883 254.44883 51956.701 51956.701 -6661.9647 -6661.9647 Loop time of 10.9798 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.077 timesteps/s, 182.153 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053215 | 0.053215 | 0.053215 | 0.0 | 0.48 Output | 6.5833e-05 | 6.5833e-05 | 6.5833e-05 | 0.0 | 0.00 Modify | 0.060571 | 0.060571 | 0.060571 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79322e+06 ave 2.79322e+06 max 2.79322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793220 Ave neighs/atom = 1396.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158119057477, Press = 253.006129926143 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -64990.696 -64990.696 -65056.443 -65056.443 254.44883 254.44883 51956.701 51956.701 -6661.9647 -6661.9647 195000 -64992.994 -64992.994 -65057.317 -65057.317 248.93691 248.93691 51962.056 51962.056 -8857.0793 -8857.0793 Loop time of 11.0012 on 1 procs for 1000 steps with 2000 atoms Performance: 7.854 ns/day, 3.056 hours/ns, 90.899 timesteps/s, 181.799 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053256 | 0.053256 | 0.053256 | 0.0 | 0.48 Output | 3.1188e-05 | 3.1188e-05 | 3.1188e-05 | 0.0 | 0.00 Modify | 0.06071 | 0.06071 | 0.06071 | 0.0 | 0.55 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79171e+06 ave 2.79171e+06 max 2.79171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791712 Ave neighs/atom = 1395.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158897511239, Press = 253.907120172689 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -64992.994 -64992.994 -65057.317 -65057.317 248.93691 248.93691 51962.056 51962.056 -8857.0793 -8857.0793 196000 -64990.636 -64990.636 -65055.874 -65055.874 252.4762 252.4762 51957.905 51957.905 -7110.0222 -7110.0222 Loop time of 10.9623 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.222 timesteps/s, 182.443 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053232 | 0.053232 | 0.053232 | 0.0 | 0.49 Output | 2.8944e-05 | 2.8944e-05 | 2.8944e-05 | 0.0 | 0.00 Modify | 0.060447 | 0.060447 | 0.060447 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79175e+06 ave 2.79175e+06 max 2.79175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791746 Ave neighs/atom = 1395.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159024069035, Press = 248.548395548354 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -64990.636 -64990.636 -65055.874 -65055.874 252.4762 252.4762 51957.905 51957.905 -7110.0222 -7110.0222 197000 -64991.165 -64991.165 -65054.956 -65054.956 246.87647 246.87647 51978.518 51978.518 -13591.978 -13591.978 Loop time of 10.9804 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.071 timesteps/s, 182.142 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053061 | 0.053061 | 0.053061 | 0.0 | 0.48 Output | 4.5605e-05 | 4.5605e-05 | 4.5605e-05 | 0.0 | 0.00 Modify | 0.060772 | 0.060772 | 0.060772 | 0.0 | 0.55 Other | | 0.01179 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79183e+06 ave 2.79183e+06 max 2.79183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791832 Ave neighs/atom = 1395.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158080030849, Press = 236.109715157075 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -64991.165 -64991.165 -65054.956 -65054.956 246.87647 246.87647 51978.518 51978.518 -13591.978 -13591.978 198000 -64991.58 -64991.58 -65057.905 -65057.905 256.68605 256.68605 52002.732 52002.732 -21404.224 -21404.224 Loop time of 10.9954 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.947 timesteps/s, 181.895 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053013 | 0.053013 | 0.053013 | 0.0 | 0.48 Output | 4.3771e-05 | 4.3771e-05 | 4.3771e-05 | 0.0 | 0.00 Modify | 0.060589 | 0.060589 | 0.060589 | 0.0 | 0.55 Other | | 0.01178 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16523 ave 16523 max 16523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79047e+06 ave 2.79047e+06 max 2.79047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790470 Ave neighs/atom = 1395.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161648709193, Press = 231.841071866393 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -64991.58 -64991.58 -65057.905 -65057.905 256.68605 256.68605 52002.732 52002.732 -21404.224 -21404.224 199000 -64992.074 -64992.074 -65058.302 -65058.302 256.31019 256.31019 51982.3 51982.3 -14832.617 -14832.617 Loop time of 10.9854 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.030 timesteps/s, 182.060 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053055 | 0.053055 | 0.053055 | 0.0 | 0.48 Output | 3.0357e-05 | 3.0357e-05 | 3.0357e-05 | 0.0 | 0.00 Modify | 0.060551 | 0.060551 | 0.060551 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78972e+06 ave 2.78972e+06 max 2.78972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789716 Ave neighs/atom = 1394.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163515542081, Press = 238.614316340835 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -64992.074 -64992.074 -65058.302 -65058.302 256.31019 256.31019 51982.3 51982.3 -14832.617 -14832.617 200000 -64992.702 -64992.702 -65058.949 -65058.949 256.38491 256.38491 51944.953 51944.953 -3398.1854 -3398.1854 Loop time of 10.9823 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.056 timesteps/s, 182.111 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054055 | 0.054055 | 0.054055 | 0.0 | 0.49 Output | 4.3281e-05 | 4.3281e-05 | 4.3281e-05 | 0.0 | 0.00 Modify | 0.060901 | 0.060901 | 0.060901 | 0.0 | 0.55 Other | | 0.01229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79057e+06 ave 2.79057e+06 max 2.79057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790566 Ave neighs/atom = 1395.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162288096294, Press = 233.891695995031 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -64992.702 -64992.702 -65058.949 -65058.949 256.38491 256.38491 51944.953 51944.953 -3398.1854 -3398.1854 201000 -64994.122 -64994.122 -65059.59 -65059.59 253.36614 253.36614 51932.469 51932.469 436.62488 436.62488 Loop time of 10.9657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.194 timesteps/s, 182.387 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053261 | 0.053261 | 0.053261 | 0.0 | 0.49 Output | 3.208e-05 | 3.208e-05 | 3.208e-05 | 0.0 | 0.00 Modify | 0.060661 | 0.060661 | 0.060661 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792448 Ave neighs/atom = 1396.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163630996726, Press = 227.695796627325 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -64994.122 -64994.122 -65059.59 -65059.59 253.36614 253.36614 51932.469 51932.469 436.62488 436.62488 202000 -64991.972 -64991.972 -65057.896 -65057.896 255.13126 255.13126 51930.27 51930.27 1263.448 1263.448 Loop time of 10.9796 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.078 timesteps/s, 182.157 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053216 | 0.053216 | 0.053216 | 0.0 | 0.48 Output | 3.1439e-05 | 3.1439e-05 | 3.1439e-05 | 0.0 | 0.00 Modify | 0.060651 | 0.060651 | 0.060651 | 0.0 | 0.55 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79277e+06 ave 2.79277e+06 max 2.79277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792774 Ave neighs/atom = 1396.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16723395167, Press = 229.946869746647 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -64991.972 -64991.972 -65057.896 -65057.896 255.13126 255.13126 51930.27 51930.27 1263.448 1263.448 203000 -64990.949 -64990.949 -65056.66 -65056.66 254.30716 254.30716 51871.065 51871.065 20185.495 20185.495 Loop time of 10.9844 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.038 timesteps/s, 182.076 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053187 | 0.053187 | 0.053187 | 0.0 | 0.48 Output | 0.00010081 | 0.00010081 | 0.00010081 | 0.0 | 0.00 Modify | 0.060508 | 0.060508 | 0.060508 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79292e+06 ave 2.79292e+06 max 2.79292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792918 Ave neighs/atom = 1396.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168210372854, Press = 238.393915812519 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -64990.949 -64990.949 -65056.66 -65056.66 254.30716 254.30716 51871.065 51871.065 20185.495 20185.495 204000 -64992.923 -64992.923 -65058.007 -65058.007 251.88309 251.88309 51892.858 51892.858 13045.576 13045.576 Loop time of 10.9822 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.057 timesteps/s, 182.113 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053257 | 0.053257 | 0.053257 | 0.0 | 0.48 Output | 3.6198e-05 | 3.6198e-05 | 3.6198e-05 | 0.0 | 0.00 Modify | 0.060477 | 0.060477 | 0.060477 | 0.0 | 0.55 Other | | 0.01184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79584e+06 ave 2.79584e+06 max 2.79584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795842 Ave neighs/atom = 1397.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166467932746, Press = 233.753017628978 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -64992.923 -64992.923 -65058.007 -65058.007 251.88309 251.88309 51892.858 51892.858 13045.576 13045.576 205000 -64994.243 -64994.243 -65059.185 -65059.185 251.33264 251.33264 51857.976 51857.976 23863.598 23863.598 Loop time of 10.9691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.165 timesteps/s, 182.331 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053222 | 0.053222 | 0.053222 | 0.0 | 0.49 Output | 2.8925e-05 | 2.8925e-05 | 2.8925e-05 | 0.0 | 0.00 Modify | 0.060421 | 0.060421 | 0.060421 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79461e+06 ave 2.79461e+06 max 2.79461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794606 Ave neighs/atom = 1397.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170067279721, Press = 241.251332824353 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -64994.243 -64994.243 -65059.185 -65059.185 251.33264 251.33264 51857.976 51857.976 23863.598 23863.598 206000 -64991.743 -64991.743 -65056.542 -65056.542 250.7795 250.7795 51912.387 51912.387 7015.8765 7015.8765 Loop time of 10.9628 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.217 timesteps/s, 182.435 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053774 | 0.053774 | 0.053774 | 0.0 | 0.49 Output | 3.173e-05 | 3.173e-05 | 3.173e-05 | 0.0 | 0.00 Modify | 0.060478 | 0.060478 | 0.060478 | 0.0 | 0.55 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7967e+06 ave 2.7967e+06 max 2.7967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796698 Ave neighs/atom = 1398.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16820899999, Press = 251.446118121581 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -64991.743 -64991.743 -65056.542 -65056.542 250.7795 250.7795 51912.387 51912.387 7015.8765 7015.8765 207000 -64991.236 -64991.236 -65059.185 -65059.185 262.97003 262.97003 51916.764 51916.764 5419.6336 5419.6336 Loop time of 10.9668 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.185 timesteps/s, 182.369 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053523 | 0.053523 | 0.053523 | 0.0 | 0.49 Output | 2.9776e-05 | 2.9776e-05 | 2.9776e-05 | 0.0 | 0.00 Modify | 0.060483 | 0.060483 | 0.060483 | 0.0 | 0.55 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79397e+06 ave 2.79397e+06 max 2.79397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793972 Ave neighs/atom = 1396.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16637141669, Press = 253.469706443776 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -64991.236 -64991.236 -65059.185 -65059.185 262.97003 262.97003 51916.764 51916.764 5419.6336 5419.6336 208000 -64993.778 -64993.778 -65057.893 -65057.893 248.13146 248.13146 51924.996 51924.996 2989.2032 2989.2032 Loop time of 10.9732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.131 timesteps/s, 182.262 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053074 | 0.053074 | 0.053074 | 0.0 | 0.48 Output | 3.1829e-05 | 3.1829e-05 | 3.1829e-05 | 0.0 | 0.00 Modify | 0.060601 | 0.060601 | 0.060601 | 0.0 | 0.55 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79363e+06 ave 2.79363e+06 max 2.79363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793630 Ave neighs/atom = 1396.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167993527574, Press = 247.061249325243 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -64993.778 -64993.778 -65057.893 -65057.893 248.13146 248.13146 51924.996 51924.996 2989.2032 2989.2032 209000 -64993.168 -64993.168 -65059.336 -65059.336 256.07769 256.07769 51959.126 51959.126 -7602.9074 -7602.9074 Loop time of 10.9641 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.207 timesteps/s, 182.414 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052898 | 0.052898 | 0.052898 | 0.0 | 0.48 Output | 4.0506e-05 | 4.0506e-05 | 4.0506e-05 | 0.0 | 0.00 Modify | 0.060425 | 0.060425 | 0.060425 | 0.0 | 0.55 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79343e+06 ave 2.79343e+06 max 2.79343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793430 Ave neighs/atom = 1396.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167228437988, Press = 248.013325252085 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -64993.168 -64993.168 -65059.336 -65059.336 256.07769 256.07769 51959.126 51959.126 -7602.9074 -7602.9074 210000 -64993.412 -64993.412 -65058.612 -65058.612 252.32974 252.32974 51967.251 51967.251 -10631.894 -10631.894 Loop time of 11.1362 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.093 hours/ns, 89.797 timesteps/s, 179.594 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054302 | 0.054302 | 0.054302 | 0.0 | 0.49 Output | 3.5497e-05 | 3.5497e-05 | 3.5497e-05 | 0.0 | 0.00 Modify | 0.061783 | 0.061783 | 0.061783 | 0.0 | 0.55 Other | | 0.01209 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79165e+06 ave 2.79165e+06 max 2.79165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791652 Ave neighs/atom = 1395.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167693770097, Press = 241.977291412469 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -64993.412 -64993.412 -65058.612 -65058.612 252.32974 252.32974 51967.251 51967.251 -10631.894 -10631.894 211000 -64990.368 -64990.368 -65057.097 -65057.097 258.24546 258.24546 51941.67 51941.67 -2049.9071 -2049.9071 Loop time of 10.9512 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.315 timesteps/s, 182.629 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053404 | 0.053404 | 0.053404 | 0.0 | 0.49 Output | 4.4824e-05 | 4.4824e-05 | 4.4824e-05 | 0.0 | 0.00 Modify | 0.060606 | 0.060606 | 0.060606 | 0.0 | 0.55 Other | | 0.01141 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79127e+06 ave 2.79127e+06 max 2.79127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791266 Ave neighs/atom = 1395.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166377452379, Press = 253.102244215813 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -64990.368 -64990.368 -65057.097 -65057.097 258.24546 258.24546 51941.67 51941.67 -2049.9071 -2049.9071 212000 -64990.494 -64990.494 -65057.692 -65057.692 260.06393 260.06393 51955.949 51955.949 -6441.3104 -6441.3104 Loop time of 10.992 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.975 timesteps/s, 181.951 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053464 | 0.053464 | 0.053464 | 0.0 | 0.49 Output | 3.5276e-05 | 3.5276e-05 | 3.5276e-05 | 0.0 | 0.00 Modify | 0.060572 | 0.060572 | 0.060572 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79248e+06 ave 2.79248e+06 max 2.79248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792478 Ave neighs/atom = 1396.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167664870205, Press = 268.417444592171 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -64990.494 -64990.494 -65057.692 -65057.692 260.06393 260.06393 51955.949 51955.949 -6441.3104 -6441.3104 213000 -64991.431 -64991.431 -65055.269 -65055.269 247.06046 247.06046 51954.384 51954.384 -5933.9718 -5933.9718 Loop time of 10.984 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.041 timesteps/s, 182.083 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052992 | 0.052992 | 0.052992 | 0.0 | 0.48 Output | 2.8553e-05 | 2.8553e-05 | 2.8553e-05 | 0.0 | 0.00 Modify | 0.060735 | 0.060735 | 0.060735 | 0.0 | 0.55 Other | | 0.01146 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79174e+06 ave 2.79174e+06 max 2.79174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791740 Ave neighs/atom = 1395.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169083236838, Press = 268.393760105033 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -64991.431 -64991.431 -65055.269 -65055.269 247.06046 247.06046 51954.384 51954.384 -5933.9718 -5933.9718 214000 -64990.62 -64990.62 -65057.466 -65057.466 258.69803 258.69803 51976.051 51976.051 -12773.76 -12773.76 Loop time of 10.9544 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.288 timesteps/s, 182.575 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05364 | 0.05364 | 0.05364 | 0.0 | 0.49 Output | 3.1989e-05 | 3.1989e-05 | 3.1989e-05 | 0.0 | 0.00 Modify | 0.060689 | 0.060689 | 0.060689 | 0.0 | 0.55 Other | | 0.01155 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79196e+06 ave 2.79196e+06 max 2.79196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791960 Ave neighs/atom = 1395.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169087289463, Press = 268.424005148292 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -64990.62 -64990.62 -65057.466 -65057.466 258.69803 258.69803 51976.051 51976.051 -12773.76 -12773.76 215000 -64993.644 -64993.644 -65058.105 -65058.105 249.47224 249.47224 51941.971 51941.971 -2486.0499 -2486.0499 Loop time of 10.9507 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.318 timesteps/s, 182.636 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053059 | 0.053059 | 0.053059 | 0.0 | 0.48 Output | 3.239e-05 | 3.239e-05 | 3.239e-05 | 0.0 | 0.00 Modify | 0.06053 | 0.06053 | 0.06053 | 0.0 | 0.55 Other | | 0.0115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79062e+06 ave 2.79062e+06 max 2.79062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790624 Ave neighs/atom = 1395.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167007913795, Press = 251.056574254638 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -64993.644 -64993.644 -65058.105 -65058.105 249.47224 249.47224 51941.971 51941.971 -2486.0499 -2486.0499 216000 -64991.408 -64991.408 -65057.393 -65057.393 255.36913 255.36913 51931.429 51931.429 962.18951 962.18951 Loop time of 10.9574 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.263 timesteps/s, 182.525 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053219 | 0.053219 | 0.053219 | 0.0 | 0.49 Output | 4.5466e-05 | 4.5466e-05 | 4.5466e-05 | 0.0 | 0.00 Modify | 0.060416 | 0.060416 | 0.060416 | 0.0 | 0.55 Other | | 0.01144 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16558 ave 16558 max 16558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79252e+06 ave 2.79252e+06 max 2.79252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792522 Ave neighs/atom = 1396.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168704726995, Press = 240.001324278353 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -64991.408 -64991.408 -65057.393 -65057.393 255.36913 255.36913 51931.429 51931.429 962.18951 962.18951 217000 -64991.579 -64991.579 -65057.91 -65057.91 256.70921 256.70921 51902.182 51902.182 10246.394 10246.394 Loop time of 10.9768 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.101 timesteps/s, 182.203 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053526 | 0.053526 | 0.053526 | 0.0 | 0.49 Output | 3.0578e-05 | 3.0578e-05 | 3.0578e-05 | 0.0 | 0.00 Modify | 0.060529 | 0.060529 | 0.060529 | 0.0 | 0.55 Other | | 0.01157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79294e+06 ave 2.79294e+06 max 2.79294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792942 Ave neighs/atom = 1396.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169295579764, Press = 233.340919026532 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -64991.579 -64991.579 -65057.91 -65057.91 256.70921 256.70921 51902.182 51902.182 10246.394 10246.394 218000 -64990.787 -64990.787 -65058.493 -65058.493 262.02798 262.02798 51932.265 51932.265 512.20192 512.20192 Loop time of 10.9843 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.039 timesteps/s, 182.079 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053003 | 0.053003 | 0.053003 | 0.0 | 0.48 Output | 3.0147e-05 | 3.0147e-05 | 3.0147e-05 | 0.0 | 0.00 Modify | 0.060576 | 0.060576 | 0.060576 | 0.0 | 0.55 Other | | 0.01148 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7942e+06 ave 2.7942e+06 max 2.7942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794200 Ave neighs/atom = 1397.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170682233922, Press = 248.593693396565 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -64990.787 -64990.787 -65058.493 -65058.493 262.02798 262.02798 51932.265 51932.265 512.20192 512.20192 219000 -64992.025 -64992.025 -65057.251 -65057.251 252.43418 252.43418 51921.189 51921.189 4135.3367 4135.3367 Loop time of 10.968 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.174 timesteps/s, 182.348 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053427 | 0.053427 | 0.053427 | 0.0 | 0.49 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.060568 | 0.060568 | 0.060568 | 0.0 | 0.55 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79313e+06 ave 2.79313e+06 max 2.79313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793130 Ave neighs/atom = 1396.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173087788234, Press = 231.401778423346 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -64992.025 -64992.025 -65057.251 -65057.251 252.43418 252.43418 51921.189 51921.189 4135.3367 4135.3367 220000 -64991.526 -64991.526 -65056.165 -65056.165 250.15896 250.15896 51876.415 51876.415 18529.803 18529.803 Loop time of 10.9621 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.224 timesteps/s, 182.447 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052797 | 0.052797 | 0.052797 | 0.0 | 0.48 Output | 3.8151e-05 | 3.8151e-05 | 3.8151e-05 | 0.0 | 0.00 Modify | 0.060447 | 0.060447 | 0.060447 | 0.0 | 0.55 Other | | 0.01144 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79338e+06 ave 2.79338e+06 max 2.79338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793384 Ave neighs/atom = 1396.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176446422302, Press = 227.6468030012 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -64991.526 -64991.526 -65056.165 -65056.165 250.15896 250.15896 51876.415 51876.415 18529.803 18529.803 221000 -64991.588 -64991.588 -65055.574 -65055.574 247.63106 247.63106 51927.903 51927.903 2342.1564 2342.1564 Loop time of 10.9777 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.049 hours/ns, 91.094 timesteps/s, 182.187 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053192 | 0.053192 | 0.053192 | 0.0 | 0.48 Output | 3.0176e-05 | 3.0176e-05 | 3.0176e-05 | 0.0 | 0.00 Modify | 0.060667 | 0.060667 | 0.060667 | 0.0 | 0.55 Other | | 0.01149 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79582e+06 ave 2.79582e+06 max 2.79582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795818 Ave neighs/atom = 1397.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.175475125269, Press = 231.742597428744 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -64991.588 -64991.588 -65055.574 -65055.574 247.63106 247.63106 51927.903 51927.903 2342.1564 2342.1564 222000 -64993.597 -64993.597 -65058.047 -65058.047 249.4279 249.4279 51921.09 51921.09 4265.1879 4265.1879 Loop time of 10.963 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.216 timesteps/s, 182.431 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053519 | 0.053519 | 0.053519 | 0.0 | 0.49 Output | 3.1219e-05 | 3.1219e-05 | 3.1219e-05 | 0.0 | 0.00 Modify | 0.060505 | 0.060505 | 0.060505 | 0.0 | 0.55 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79327e+06 ave 2.79327e+06 max 2.79327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793266 Ave neighs/atom = 1396.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176145355315, Press = 222.034051827863 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -64993.597 -64993.597 -65058.047 -65058.047 249.4279 249.4279 51921.09 51921.09 4265.1879 4265.1879 223000 -64990.358 -64990.358 -65057.202 -65057.202 258.69462 258.69462 51938.129 51938.129 -942.97056 -942.97056 Loop time of 10.9637 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.210 timesteps/s, 182.420 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053146 | 0.053146 | 0.053146 | 0.0 | 0.48 Output | 3.8522e-05 | 3.8522e-05 | 3.8522e-05 | 0.0 | 0.00 Modify | 0.060624 | 0.060624 | 0.060624 | 0.0 | 0.55 Other | | 0.01157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79324e+06 ave 2.79324e+06 max 2.79324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793240 Ave neighs/atom = 1396.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176108824582, Press = 208.897554856939 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -64990.358 -64990.358 -65057.202 -65057.202 258.69462 258.69462 51938.129 51938.129 -942.97056 -942.97056 224000 -64991.363 -64991.363 -65058.677 -65058.677 260.51268 260.51268 51951.744 51951.744 -5525.8816 -5525.8816 Loop time of 10.9736 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.128 timesteps/s, 182.256 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053626 | 0.053626 | 0.053626 | 0.0 | 0.49 Output | 5.887e-05 | 5.887e-05 | 5.887e-05 | 0.0 | 0.00 Modify | 0.060596 | 0.060596 | 0.060596 | 0.0 | 0.55 Other | | 0.01148 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79248e+06 ave 2.79248e+06 max 2.79248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792484 Ave neighs/atom = 1396.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176302026921, Press = 204.969374405605 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -64991.363 -64991.363 -65058.677 -65058.677 260.51268 260.51268 51951.744 51951.744 -5525.8816 -5525.8816 225000 -64995.483 -64995.483 -65058.811 -65058.811 245.08557 245.08557 51953.465 51953.465 -5919.0309 -5919.0309 Loop time of 10.9855 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.029 timesteps/s, 182.058 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053232 | 0.053232 | 0.053232 | 0.0 | 0.48 Output | 3.197e-05 | 3.197e-05 | 3.197e-05 | 0.0 | 0.00 Modify | 0.060503 | 0.060503 | 0.060503 | 0.0 | 0.55 Other | | 0.01158 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79201e+06 ave 2.79201e+06 max 2.79201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792006 Ave neighs/atom = 1396.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176789864259, Press = 211.581630795345 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -64995.483 -64995.483 -65058.811 -65058.811 245.08557 245.08557 51953.465 51953.465 -5919.0309 -5919.0309 226000 -64992.441 -64992.441 -65057.737 -65057.737 252.70135 252.70135 51942.98 51942.98 -2696.9904 -2696.9904 Loop time of 10.972 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.141 timesteps/s, 182.282 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052925 | 0.052925 | 0.052925 | 0.0 | 0.48 Output | 3.8392e-05 | 3.8392e-05 | 3.8392e-05 | 0.0 | 0.00 Modify | 0.060562 | 0.060562 | 0.060562 | 0.0 | 0.55 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79173e+06 ave 2.79173e+06 max 2.79173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791734 Ave neighs/atom = 1395.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.174325134187, Press = 220.582367821164 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -64992.441 -64992.441 -65057.737 -65057.737 252.70135 252.70135 51942.98 51942.98 -2696.9904 -2696.9904 227000 -64992.131 -64992.131 -65056.866 -65056.866 250.53396 250.53396 52012.357 52012.357 -24076.477 -24076.477 Loop time of 10.9673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.180 timesteps/s, 182.361 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053451 | 0.053451 | 0.053451 | 0.0 | 0.49 Output | 4.5215e-05 | 4.5215e-05 | 4.5215e-05 | 0.0 | 0.00 Modify | 0.060583 | 0.060583 | 0.060583 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79269e+06 ave 2.79269e+06 max 2.79269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792692 Ave neighs/atom = 1396.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173953225003, Press = 221.365670299636 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -64992.131 -64992.131 -65056.866 -65056.866 250.53396 250.53396 52012.357 52012.357 -24076.477 -24076.477 228000 -64994.85 -64994.85 -65057.237 -65057.237 241.44634 241.44634 51959.375 51959.375 -7953.4559 -7953.4559 Loop time of 10.9669 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.183 timesteps/s, 182.366 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053932 | 0.053932 | 0.053932 | 0.0 | 0.49 Output | 3.183e-05 | 3.183e-05 | 3.183e-05 | 0.0 | 0.00 Modify | 0.060754 | 0.060754 | 0.060754 | 0.0 | 0.55 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78912e+06 ave 2.78912e+06 max 2.78912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789118 Ave neighs/atom = 1394.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173211331598, Press = 218.098694291466 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -64994.85 -64994.85 -65057.237 -65057.237 241.44634 241.44634 51959.375 51959.375 -7953.4559 -7953.4559 229000 -64995.308 -64995.308 -65059.428 -65059.428 248.15097 248.15097 51983.804 51983.804 -15820.559 -15820.559 Loop time of 10.975 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.116 timesteps/s, 182.232 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053773 | 0.053773 | 0.053773 | 0.0 | 0.49 Output | 4.2159e-05 | 4.2159e-05 | 4.2159e-05 | 0.0 | 0.00 Modify | 0.060808 | 0.060808 | 0.060808 | 0.0 | 0.55 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79133e+06 ave 2.79133e+06 max 2.79133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791334 Ave neighs/atom = 1395.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.172996294941, Press = 223.581532101537 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -64995.308 -64995.308 -65059.428 -65059.428 248.15097 248.15097 51983.804 51983.804 -15820.559 -15820.559 230000 -64993.589 -64993.589 -65057.756 -65057.756 248.33485 248.33485 51949.9 51949.9 -4888.5054 -4888.5054 Loop time of 10.9862 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.024 timesteps/s, 182.047 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053848 | 0.053848 | 0.053848 | 0.0 | 0.49 Output | 3.1068e-05 | 3.1068e-05 | 3.1068e-05 | 0.0 | 0.00 Modify | 0.060822 | 0.060822 | 0.060822 | 0.0 | 0.55 Other | | 0.01197 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7906e+06 ave 2.7906e+06 max 2.7906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790596 Ave neighs/atom = 1395.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173558311184, Press = 224.232929278103 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -64993.589 -64993.589 -65057.756 -65057.756 248.33485 248.33485 51949.9 51949.9 -4888.5054 -4888.5054 231000 -64990.573 -64990.573 -65056.996 -65056.996 257.06141 257.06141 51925.474 51925.474 2997.4613 2997.4613 Loop time of 10.9844 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.038 timesteps/s, 182.077 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053365 | 0.053365 | 0.053365 | 0.0 | 0.49 Output | 2.8273e-05 | 2.8273e-05 | 2.8273e-05 | 0.0 | 0.00 Modify | 0.060515 | 0.060515 | 0.060515 | 0.0 | 0.55 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79181e+06 ave 2.79181e+06 max 2.79181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791808 Ave neighs/atom = 1395.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173598475932, Press = 223.238067829782 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -64990.573 -64990.573 -65056.996 -65056.996 257.06141 257.06141 51925.474 51925.474 2997.4613 2997.4613 232000 -64990.593 -64990.593 -65056.553 -65056.553 255.27259 255.27259 51922.728 51922.728 4009.7034 4009.7034 Loop time of 10.9742 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.123 timesteps/s, 182.245 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053961 | 0.053961 | 0.053961 | 0.0 | 0.49 Output | 3.7851e-05 | 3.7851e-05 | 3.7851e-05 | 0.0 | 0.00 Modify | 0.060726 | 0.060726 | 0.060726 | 0.0 | 0.55 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79354e+06 ave 2.79354e+06 max 2.79354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793544 Ave neighs/atom = 1396.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17103663878, Press = 220.509029374406 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -64990.593 -64990.593 -65056.553 -65056.553 255.27259 255.27259 51922.728 51922.728 4009.7034 4009.7034 233000 -64991.898 -64991.898 -65057.276 -65057.276 253.01921 253.01921 51905.48 51905.48 9281.359 9281.359 Loop time of 10.9855 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.029 timesteps/s, 182.058 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054083 | 0.054083 | 0.054083 | 0.0 | 0.49 Output | 3.9033e-05 | 3.9033e-05 | 3.9033e-05 | 0.0 | 0.00 Modify | 0.061182 | 0.061182 | 0.061182 | 0.0 | 0.56 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79345e+06 ave 2.79345e+06 max 2.79345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793450 Ave neighs/atom = 1396.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171995428178, Press = 224.205313911661 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -64991.898 -64991.898 -65057.276 -65057.276 253.01921 253.01921 51905.48 51905.48 9281.359 9281.359 234000 -64991.866 -64991.866 -65056.597 -65056.597 250.51501 250.51501 51876.784 51876.784 18097.082 18097.082 Loop time of 11.1712 on 1 procs for 1000 steps with 2000 atoms Performance: 7.734 ns/day, 3.103 hours/ns, 89.516 timesteps/s, 179.032 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054484 | 0.054484 | 0.054484 | 0.0 | 0.49 Output | 3.5507e-05 | 3.5507e-05 | 3.5507e-05 | 0.0 | 0.00 Modify | 0.062718 | 0.062718 | 0.062718 | 0.0 | 0.56 Other | | 0.01224 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79424e+06 ave 2.79424e+06 max 2.79424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794240 Ave neighs/atom = 1397.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170522945989, Press = 232.577062197389 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -64991.866 -64991.866 -65056.597 -65056.597 250.51501 250.51501 51876.784 51876.784 18097.082 18097.082 235000 -64993.213 -64993.213 -65057.325 -65057.325 248.11756 248.11756 51860.418 51860.418 23300.3 23300.3 Loop time of 11.0276 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.682 timesteps/s, 181.363 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053654 | 0.053654 | 0.053654 | 0.0 | 0.49 Output | 4.283e-05 | 4.283e-05 | 4.283e-05 | 0.0 | 0.00 Modify | 0.061467 | 0.061467 | 0.061467 | 0.0 | 0.56 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79562e+06 ave 2.79562e+06 max 2.79562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795618 Ave neighs/atom = 1397.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167995434454, Press = 228.287803161442 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -64993.213 -64993.213 -65057.325 -65057.325 248.11756 248.11756 51860.418 51860.418 23300.3 23300.3 236000 -64992.461 -64992.461 -65057.989 -65057.989 253.60161 253.60161 51899.08 51899.08 10863.536 10863.536 Loop time of 11.0205 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.740 timesteps/s, 181.481 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053427 | 0.053427 | 0.053427 | 0.0 | 0.48 Output | 4.4233e-05 | 4.4233e-05 | 4.4233e-05 | 0.0 | 0.00 Modify | 0.061019 | 0.061019 | 0.061019 | 0.0 | 0.55 Other | | 0.01179 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79611e+06 ave 2.79611e+06 max 2.79611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796112 Ave neighs/atom = 1398.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168436517256, Press = 238.634259660837 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -64992.461 -64992.461 -65057.989 -65057.989 253.60161 253.60161 51899.08 51899.08 10863.536 10863.536 237000 -64995.346 -64995.346 -65058.203 -65058.203 243.2599 243.2599 51892.864 51892.864 12882.088 12882.088 Loop time of 11.0024 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.889 timesteps/s, 181.779 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05372 | 0.05372 | 0.05372 | 0.0 | 0.49 Output | 4.9142e-05 | 4.9142e-05 | 4.9142e-05 | 0.0 | 0.00 Modify | 0.061501 | 0.061501 | 0.061501 | 0.0 | 0.56 Other | | 0.012 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79459e+06 ave 2.79459e+06 max 2.79459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794590 Ave neighs/atom = 1397.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16850714194, Press = 228.597916800147 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -64995.346 -64995.346 -65058.203 -65058.203 243.2599 243.2599 51892.864 51892.864 12882.088 12882.088 238000 -64993.404 -64993.404 -65059.128 -65059.128 254.36122 254.36122 51928.509 51928.509 1633.1857 1633.1857 Loop time of 10.9859 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.026 timesteps/s, 182.052 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054169 | 0.054169 | 0.054169 | 0.0 | 0.49 Output | 5.6186e-05 | 5.6186e-05 | 5.6186e-05 | 0.0 | 0.00 Modify | 0.061163 | 0.061163 | 0.061163 | 0.0 | 0.56 Other | | 0.01229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79489e+06 ave 2.79489e+06 max 2.79489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794886 Ave neighs/atom = 1397.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168753093062, Press = 234.469083869738 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -64993.404 -64993.404 -65059.128 -65059.128 254.36122 254.36122 51928.509 51928.509 1633.1857 1633.1857 239000 -64990.334 -64990.334 -65056.258 -65056.258 255.13212 255.13212 51942.341 51942.341 -2385.673 -2385.673 Loop time of 10.9735 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.129 timesteps/s, 182.257 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05322 | 0.05322 | 0.05322 | 0.0 | 0.48 Output | 3.1469e-05 | 3.1469e-05 | 3.1469e-05 | 0.0 | 0.00 Modify | 0.060673 | 0.060673 | 0.060673 | 0.0 | 0.55 Other | | 0.01154 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.793e+06 ave 2.793e+06 max 2.793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793002 Ave neighs/atom = 1396.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168535924382, Press = 233.752471837039 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -64990.334 -64990.334 -65056.258 -65056.258 255.13212 255.13212 51942.341 51942.341 -2385.673 -2385.673 240000 -64995.676 -64995.676 -65058.897 -65058.897 244.67167 244.67167 51949.182 51949.182 -4842.8022 -4842.8022 Loop time of 11.2911 on 1 procs for 1000 steps with 2000 atoms Performance: 7.652 ns/day, 3.136 hours/ns, 88.566 timesteps/s, 177.131 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.141 | 11.141 | 11.141 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062336 | 0.062336 | 0.062336 | 0.0 | 0.55 Output | 3.6458e-05 | 3.6458e-05 | 3.6458e-05 | 0.0 | 0.00 Modify | 0.069525 | 0.069525 | 0.069525 | 0.0 | 0.62 Other | | 0.01805 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79251e+06 ave 2.79251e+06 max 2.79251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792510 Ave neighs/atom = 1396.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16917769737, Press = 225.977195612281 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -64995.676 -64995.676 -65058.897 -65058.897 244.67167 244.67167 51949.182 51949.182 -4842.8022 -4842.8022 241000 -64992.152 -64992.152 -65058.534 -65058.534 256.90891 256.90891 51995.236 51995.236 -19196.693 -19196.693 Loop time of 11.5146 on 1 procs for 1000 steps with 2000 atoms Performance: 7.503 ns/day, 3.199 hours/ns, 86.846 timesteps/s, 173.692 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.366 | 11.366 | 11.366 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060291 | 0.060291 | 0.060291 | 0.0 | 0.52 Output | 3.4695e-05 | 3.4695e-05 | 3.4695e-05 | 0.0 | 0.00 Modify | 0.071456 | 0.071456 | 0.071456 | 0.0 | 0.62 Other | | 0.01721 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79191e+06 ave 2.79191e+06 max 2.79191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791912 Ave neighs/atom = 1395.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169707519664, Press = 214.437715011217 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -64992.152 -64992.152 -65058.534 -65058.534 256.90891 256.90891 51995.236 51995.236 -19196.693 -19196.693 242000 -64991.683 -64991.683 -65059.075 -65059.075 260.81553 260.81553 51975.688 51975.688 -12951.982 -12951.982 Loop time of 10.9856 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.028 timesteps/s, 182.056 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053218 | 0.053218 | 0.053218 | 0.0 | 0.48 Output | 3.4685e-05 | 3.4685e-05 | 3.4685e-05 | 0.0 | 0.00 Modify | 0.061476 | 0.061476 | 0.061476 | 0.0 | 0.56 Other | | 0.01219 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7895e+06 ave 2.7895e+06 max 2.7895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789504 Ave neighs/atom = 1394.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168536588394, Press = 213.261323263634 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -64991.683 -64991.683 -65059.075 -65059.075 260.81553 260.81553 51975.688 51975.688 -12951.982 -12951.982 243000 -64987.803 -64987.803 -65055.135 -65055.135 260.58189 260.58189 51979.464 51979.464 -13493.612 -13493.612 Loop time of 10.9682 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.173 timesteps/s, 182.345 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053089 | 0.053089 | 0.053089 | 0.0 | 0.48 Output | 4.6557e-05 | 4.6557e-05 | 4.6557e-05 | 0.0 | 0.00 Modify | 0.060979 | 0.060979 | 0.060979 | 0.0 | 0.56 Other | | 0.01155 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79088e+06 ave 2.79088e+06 max 2.79088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790878 Ave neighs/atom = 1395.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170069524041, Press = 219.530638435154 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -64987.803 -64987.803 -65055.135 -65055.135 260.58189 260.58189 51979.464 51979.464 -13493.612 -13493.612 244000 -64994.372 -64994.372 -65057.5 -65057.5 244.31207 244.31207 51959.068 51959.068 -7763.7089 -7763.7089 Loop time of 10.9929 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.054 hours/ns, 90.968 timesteps/s, 181.935 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053116 | 0.053116 | 0.053116 | 0.0 | 0.48 Output | 3.1348e-05 | 3.1348e-05 | 3.1348e-05 | 0.0 | 0.00 Modify | 0.060756 | 0.060756 | 0.060756 | 0.0 | 0.55 Other | | 0.01157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79064e+06 ave 2.79064e+06 max 2.79064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790638 Ave neighs/atom = 1395.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170098864988, Press = 205.514455643066 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -64994.372 -64994.372 -65057.5 -65057.5 244.31207 244.31207 51959.068 51959.068 -7763.7089 -7763.7089 245000 -64993.347 -64993.347 -65059.095 -65059.095 254.45352 254.45352 51939.192 51939.192 -1685.1501 -1685.1501 Loop time of 11.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.844 timesteps/s, 181.688 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053301 | 0.053301 | 0.053301 | 0.0 | 0.48 Output | 4.5486e-05 | 4.5486e-05 | 4.5486e-05 | 0.0 | 0.00 Modify | 0.061024 | 0.061024 | 0.061024 | 0.0 | 0.55 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79151e+06 ave 2.79151e+06 max 2.79151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791514 Ave neighs/atom = 1395.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170210753415, Press = 188.758649682582 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -64993.347 -64993.347 -65059.095 -65059.095 254.45352 254.45352 51939.192 51939.192 -1685.1501 -1685.1501 246000 -64994.676 -64994.676 -65058.939 -65058.939 248.70286 248.70286 51917.812 51917.812 4788.0588 4788.0588 Loop time of 11.005 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.868 timesteps/s, 181.735 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052497 | 0.052497 | 0.052497 | 0.0 | 0.48 Output | 4.2841e-05 | 4.2841e-05 | 4.2841e-05 | 0.0 | 0.00 Modify | 0.060825 | 0.060825 | 0.060825 | 0.0 | 0.55 Other | | 0.01155 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792796 Ave neighs/atom = 1396.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170726686761, Press = 195.243308033383 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -64994.676 -64994.676 -65058.939 -65058.939 248.70286 248.70286 51917.812 51917.812 4788.0588 4788.0588 247000 -64995 -64995 -65059.274 -65059.274 248.74459 248.74459 51918.622 51918.622 4621.0344 4621.0344 Loop time of 11.1821 on 1 procs for 1000 steps with 2000 atoms Performance: 7.727 ns/day, 3.106 hours/ns, 89.428 timesteps/s, 178.857 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054219 | 0.054219 | 0.054219 | 0.0 | 0.48 Output | 3.5095e-05 | 3.5095e-05 | 3.5095e-05 | 0.0 | 0.00 Modify | 0.062446 | 0.062446 | 0.062446 | 0.0 | 0.56 Other | | 0.01191 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79336e+06 ave 2.79336e+06 max 2.79336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793358 Ave neighs/atom = 1396.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170355826763, Press = 181.342994321979 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -64995 -64995 -65059.274 -65059.274 248.74459 248.74459 51918.622 51918.622 4621.0344 4621.0344 248000 -64991.112 -64991.112 -65057.544 -65057.544 257.0977 257.0977 51898.8 51898.8 11201.768 11201.768 Loop time of 11.0197 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.747 timesteps/s, 181.494 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053039 | 0.053039 | 0.053039 | 0.0 | 0.48 Output | 4.4634e-05 | 4.4634e-05 | 4.4634e-05 | 0.0 | 0.00 Modify | 0.060822 | 0.060822 | 0.060822 | 0.0 | 0.55 Other | | 0.01141 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79359e+06 ave 2.79359e+06 max 2.79359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793594 Ave neighs/atom = 1396.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17193337441, Press = 185.708030194432 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -64991.112 -64991.112 -65057.544 -65057.544 257.0977 257.0977 51898.8 51898.8 11201.768 11201.768 249000 -64995.084 -64995.084 -65060.5 -65060.5 253.16689 253.16689 51887.622 51887.622 14018.602 14018.602 Loop time of 11.0056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.863 timesteps/s, 181.725 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05301 | 0.05301 | 0.05301 | 0.0 | 0.48 Output | 4.5285e-05 | 4.5285e-05 | 4.5285e-05 | 0.0 | 0.00 Modify | 0.060593 | 0.060593 | 0.060593 | 0.0 | 0.55 Other | | 0.01149 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79456e+06 ave 2.79456e+06 max 2.79456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794556 Ave neighs/atom = 1397.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171792629585, Press = 192.250522812795 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -64995.084 -64995.084 -65060.5 -65060.5 253.16689 253.16689 51887.622 51887.622 14018.602 14018.602 250000 -64993.987 -64993.987 -65057.931 -65057.931 247.46935 247.46935 51872.688 51872.688 19172.475 19172.475 Loop time of 11.0128 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.803 timesteps/s, 181.606 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053224 | 0.053224 | 0.053224 | 0.0 | 0.48 Output | 3.1469e-05 | 3.1469e-05 | 3.1469e-05 | 0.0 | 0.00 Modify | 0.061281 | 0.061281 | 0.061281 | 0.0 | 0.56 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79529e+06 ave 2.79529e+06 max 2.79529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795292 Ave neighs/atom = 1397.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173046372869, Press = 185.956324608517 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -64993.987 -64993.987 -65057.931 -65057.931 247.46935 247.46935 51872.688 51872.688 19172.475 19172.475 251000 -64988.925 -64988.925 -65057.74 -65057.74 266.32019 266.32019 51911.332 51911.332 7415.7142 7415.7142 Loop time of 11.0087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.837 timesteps/s, 181.675 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053017 | 0.053017 | 0.053017 | 0.0 | 0.48 Output | 4.1898e-05 | 4.1898e-05 | 4.1898e-05 | 0.0 | 0.00 Modify | 0.060782 | 0.060782 | 0.060782 | 0.0 | 0.55 Other | | 0.01152 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16558 ave 16558 max 16558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79568e+06 ave 2.79568e+06 max 2.79568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795678 Ave neighs/atom = 1397.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17380672634, Press = 191.8126891592 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -64988.925 -64988.925 -65057.74 -65057.74 266.32019 266.32019 51911.332 51911.332 7415.7142 7415.7142 252000 -64992.921 -64992.921 -65059.45 -65059.45 257.47431 257.47431 51920.448 51920.448 3806.8496 3806.8496 Loop time of 11.0197 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.746 timesteps/s, 181.492 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05301 | 0.05301 | 0.05301 | 0.0 | 0.48 Output | 3.2551e-05 | 3.2551e-05 | 3.2551e-05 | 0.0 | 0.00 Modify | 0.061018 | 0.061018 | 0.061018 | 0.0 | 0.55 Other | | 0.01156 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79381e+06 ave 2.79381e+06 max 2.79381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793808 Ave neighs/atom = 1396.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173046553919, Press = 199.975189228233 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -64992.921 -64992.921 -65059.45 -65059.45 257.47431 257.47431 51920.448 51920.448 3806.8496 3806.8496 253000 -64991.215 -64991.215 -65057.5 -65057.5 256.5271 256.5271 51935.781 51935.781 -324.24341 -324.24341 Loop time of 11.168 on 1 procs for 1000 steps with 2000 atoms Performance: 7.736 ns/day, 3.102 hours/ns, 89.541 timesteps/s, 179.083 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053941 | 0.053941 | 0.053941 | 0.0 | 0.48 Output | 3.4766e-05 | 3.4766e-05 | 3.4766e-05 | 0.0 | 0.00 Modify | 0.06148 | 0.06148 | 0.06148 | 0.0 | 0.55 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79346e+06 ave 2.79346e+06 max 2.79346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793460 Ave neighs/atom = 1396.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17212008475, Press = 202.339100330765 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -64991.215 -64991.215 -65057.5 -65057.5 256.5271 256.5271 51935.781 51935.781 -324.24341 -324.24341 254000 -64989.324 -64989.324 -65056.493 -65056.493 259.9506 259.9506 51969.932 51969.932 -11017.104 -11017.104 Loop time of 11.0186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.756 timesteps/s, 181.511 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053187 | 0.053187 | 0.053187 | 0.0 | 0.48 Output | 6.8408e-05 | 6.8408e-05 | 6.8408e-05 | 0.0 | 0.00 Modify | 0.06068 | 0.06068 | 0.06068 | 0.0 | 0.55 Other | | 0.01191 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7926e+06 ave 2.7926e+06 max 2.7926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792602 Ave neighs/atom = 1396.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173227855875, Press = 190.369005285427 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -64989.324 -64989.324 -65056.493 -65056.493 259.9506 259.9506 51969.932 51969.932 -11017.104 -11017.104 255000 -64989.039 -64989.039 -65057.354 -65057.354 264.38755 264.38755 51943.356 51943.356 -2649.3487 -2649.3487 Loop time of 10.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.981 timesteps/s, 181.961 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052998 | 0.052998 | 0.052998 | 0.0 | 0.48 Output | 3.5927e-05 | 3.5927e-05 | 3.5927e-05 | 0.0 | 0.00 Modify | 0.061412 | 0.061412 | 0.061412 | 0.0 | 0.56 Other | | 0.01184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79113e+06 ave 2.79113e+06 max 2.79113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791130 Ave neighs/atom = 1395.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.172432317509, Press = 200.210377737977 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -64989.039 -64989.039 -65057.354 -65057.354 264.38755 264.38755 51943.356 51943.356 -2649.3487 -2649.3487 256000 -64990.222 -64990.222 -65056.668 -65056.668 257.15305 257.15305 51970.275 51970.275 -11007.862 -11007.862 Loop time of 10.9935 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.963 timesteps/s, 181.926 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053428 | 0.053428 | 0.053428 | 0.0 | 0.49 Output | 4.5506e-05 | 4.5506e-05 | 4.5506e-05 | 0.0 | 0.00 Modify | 0.060608 | 0.060608 | 0.060608 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79243e+06 ave 2.79243e+06 max 2.79243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792428 Ave neighs/atom = 1396.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171970081061, Press = 209.621473392488 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -64990.222 -64990.222 -65056.668 -65056.668 257.15305 257.15305 51970.275 51970.275 -11007.862 -11007.862 257000 -64993.13 -64993.13 -65057.798 -65057.798 250.27256 250.27256 51963.524 51963.524 -9300.7728 -9300.7728 Loop time of 10.9917 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.978 timesteps/s, 181.956 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05347 | 0.05347 | 0.05347 | 0.0 | 0.49 Output | 3.0037e-05 | 3.0037e-05 | 3.0037e-05 | 0.0 | 0.00 Modify | 0.060615 | 0.060615 | 0.060615 | 0.0 | 0.55 Other | | 0.01186 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79096e+06 ave 2.79096e+06 max 2.79096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790958 Ave neighs/atom = 1395.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173400216884, Press = 199.643670328071 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -64993.13 -64993.13 -65057.798 -65057.798 250.27256 250.27256 51963.524 51963.524 -9300.7728 -9300.7728 258000 -64993.841 -64993.841 -65057.928 -65057.928 248.0221 248.0221 51960.385 51960.385 -8206.8361 -8206.8361 Loop time of 11.007 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.851 timesteps/s, 181.703 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052874 | 0.052874 | 0.052874 | 0.0 | 0.48 Output | 4.297e-05 | 4.297e-05 | 4.297e-05 | 0.0 | 0.00 Modify | 0.061091 | 0.061091 | 0.061091 | 0.0 | 0.56 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79143e+06 ave 2.79143e+06 max 2.79143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791434 Ave neighs/atom = 1395.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.171380269255, Press = 187.209782583925 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -64993.841 -64993.841 -65057.928 -65057.928 248.0221 248.0221 51960.385 51960.385 -8206.8361 -8206.8361 259000 -64993.976 -64993.976 -65058.347 -65058.347 249.11909 249.11909 51941.032 51941.032 -2238.6628 -2238.6628 Loop time of 10.998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.925 timesteps/s, 181.851 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052771 | 0.052771 | 0.052771 | 0.0 | 0.48 Output | 2.8814e-05 | 2.8814e-05 | 2.8814e-05 | 0.0 | 0.00 Modify | 0.060666 | 0.060666 | 0.060666 | 0.0 | 0.55 Other | | 0.01179 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79149e+06 ave 2.79149e+06 max 2.79149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791494 Ave neighs/atom = 1395.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173108760279, Press = 169.015188987464 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -64993.976 -64993.976 -65058.347 -65058.347 249.11909 249.11909 51941.032 51941.032 -2238.6628 -2238.6628 260000 -64990.324 -64990.324 -65057.094 -65057.094 258.40423 258.40423 51928.233 51928.233 2155.4186 2155.4186 Loop time of 11.2094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.708 ns/day, 3.114 hours/ns, 89.211 timesteps/s, 178.422 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062049 | 0.062049 | 0.062049 | 0.0 | 0.55 Output | 3.8622e-05 | 3.8622e-05 | 3.8622e-05 | 0.0 | 0.00 Modify | 0.070345 | 0.070345 | 0.070345 | 0.0 | 0.63 Other | | 0.01897 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79242e+06 ave 2.79242e+06 max 2.79242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792424 Ave neighs/atom = 1396.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.172135144491, Press = 161.083003790852 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -64990.324 -64990.324 -65057.094 -65057.094 258.40423 258.40423 51928.233 51928.233 2155.4186 2155.4186 261000 -64992.208 -64992.208 -65057.6 -65057.6 253.07599 253.07599 51880.948 51880.948 16934.964 16934.964 Loop time of 11.2876 on 1 procs for 1000 steps with 2000 atoms Performance: 7.654 ns/day, 3.135 hours/ns, 88.593 timesteps/s, 177.186 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.14 | 11.14 | 11.14 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059121 | 0.059121 | 0.059121 | 0.0 | 0.52 Output | 5.4392e-05 | 5.4392e-05 | 5.4392e-05 | 0.0 | 0.00 Modify | 0.070876 | 0.070876 | 0.070876 | 0.0 | 0.63 Other | | 0.01723 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79289e+06 ave 2.79289e+06 max 2.79289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792890 Ave neighs/atom = 1396.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170574240454, Press = 163.207999036341 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -64992.208 -64992.208 -65057.6 -65057.6 253.07599 253.07599 51880.948 51880.948 16934.964 16934.964 262000 -64991.713 -64991.713 -65057.986 -65057.986 256.48483 256.48483 51892.228 51892.228 13186.744 13186.744 Loop time of 11.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 7.486 ns/day, 3.206 hours/ns, 86.647 timesteps/s, 173.294 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.385 | 11.385 | 11.385 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062975 | 0.062975 | 0.062975 | 0.0 | 0.55 Output | 5.3631e-05 | 5.3631e-05 | 5.3631e-05 | 0.0 | 0.00 Modify | 0.073384 | 0.073384 | 0.073384 | 0.0 | 0.64 Other | | 0.01937 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7954e+06 ave 2.7954e+06 max 2.7954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795398 Ave neighs/atom = 1397.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168928345457, Press = 161.096707925093 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -64991.713 -64991.713 -65057.986 -65057.986 256.48483 256.48483 51892.228 51892.228 13186.744 13186.744 263000 -64990.022 -64990.022 -65056.849 -65056.849 258.62576 258.62576 51893.841 51893.841 12881.622 12881.622 Loop time of 11.3515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.611 ns/day, 3.153 hours/ns, 88.094 timesteps/s, 176.188 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06304 | 0.06304 | 0.06304 | 0.0 | 0.56 Output | 3.9604e-05 | 3.9604e-05 | 3.9604e-05 | 0.0 | 0.00 Modify | 0.072136 | 0.072136 | 0.072136 | 0.0 | 0.64 Other | | 0.01967 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79474e+06 ave 2.79474e+06 max 2.79474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794736 Ave neighs/atom = 1397.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168738803653, Press = 164.993611279439 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -64990.022 -64990.022 -65056.849 -65056.849 258.62576 258.62576 51893.841 51893.841 12881.622 12881.622 264000 -64989.58 -64989.58 -65055.758 -65055.758 256.11356 256.11356 51883.797 51883.797 16100.187 16100.187 Loop time of 11.2207 on 1 procs for 1000 steps with 2000 atoms Performance: 7.700 ns/day, 3.117 hours/ns, 89.121 timesteps/s, 178.243 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.068 | 11.068 | 11.068 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062517 | 0.062517 | 0.062517 | 0.0 | 0.56 Output | 3.8602e-05 | 3.8602e-05 | 3.8602e-05 | 0.0 | 0.00 Modify | 0.071149 | 0.071149 | 0.071149 | 0.0 | 0.63 Other | | 0.01935 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7945e+06 ave 2.7945e+06 max 2.7945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794500 Ave neighs/atom = 1397.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170499459912, Press = 182.184491126411 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -64989.58 -64989.58 -65055.758 -65055.758 256.11356 256.11356 51883.797 51883.797 16100.187 16100.187 265000 -64991.77 -64991.77 -65058.604 -65058.604 258.65205 258.65205 51900.244 51900.244 10656.301 10656.301 Loop time of 11.1652 on 1 procs for 1000 steps with 2000 atoms Performance: 7.738 ns/day, 3.101 hours/ns, 89.564 timesteps/s, 179.129 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.015 | 11.015 | 11.015 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061756 | 0.061756 | 0.061756 | 0.0 | 0.55 Output | 5.4362e-05 | 5.4362e-05 | 5.4362e-05 | 0.0 | 0.00 Modify | 0.0697 | 0.0697 | 0.0697 | 0.0 | 0.62 Other | | 0.01882 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79553e+06 ave 2.79553e+06 max 2.79553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795528 Ave neighs/atom = 1397.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169693473434, Press = 181.012431707861 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -64991.77 -64991.77 -65058.604 -65058.604 258.65205 258.65205 51900.244 51900.244 10656.301 10656.301 266000 -64988.823 -64988.823 -65056.727 -65056.727 262.79692 262.79692 51925.005 51925.005 3277.3195 3277.3195 Loop time of 11.414 on 1 procs for 1000 steps with 2000 atoms Performance: 7.570 ns/day, 3.171 hours/ns, 87.612 timesteps/s, 175.224 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062187 | 0.062187 | 0.062187 | 0.0 | 0.54 Output | 3.8412e-05 | 3.8412e-05 | 3.8412e-05 | 0.0 | 0.00 Modify | 0.07217 | 0.07217 | 0.07217 | 0.0 | 0.63 Other | | 0.01953 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79474e+06 ave 2.79474e+06 max 2.79474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794738 Ave neighs/atom = 1397.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170285044877, Press = 189.306050544209 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -64988.823 -64988.823 -65056.727 -65056.727 262.79692 262.79692 51925.005 51925.005 3277.3195 3277.3195 267000 -64992.054 -64992.054 -65057.552 -65057.552 253.48685 253.48685 51942.652 51942.652 -2492.0327 -2492.0327 Loop time of 11.1165 on 1 procs for 1000 steps with 2000 atoms Performance: 7.772 ns/day, 3.088 hours/ns, 89.957 timesteps/s, 179.913 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.967 | 10.967 | 10.967 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061311 | 0.061311 | 0.061311 | 0.0 | 0.55 Output | 5.5033e-05 | 5.5033e-05 | 5.5033e-05 | 0.0 | 0.00 Modify | 0.069644 | 0.069644 | 0.069644 | 0.0 | 0.63 Other | | 0.01868 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79304e+06 ave 2.79304e+06 max 2.79304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793042 Ave neighs/atom = 1396.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168480094946, Press = 190.726880073353 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -64992.054 -64992.054 -65057.552 -65057.552 253.48685 253.48685 51942.652 51942.652 -2492.0327 -2492.0327 268000 -64991.573 -64991.573 -65057.496 -65057.496 255.1259 255.1259 51990.925 51990.925 -17512.954 -17512.954 Loop time of 11.2377 on 1 procs for 1000 steps with 2000 atoms Performance: 7.688 ns/day, 3.122 hours/ns, 88.986 timesteps/s, 177.973 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.083 | 11.083 | 11.083 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062896 | 0.062896 | 0.062896 | 0.0 | 0.56 Output | 4.1608e-05 | 4.1608e-05 | 4.1608e-05 | 0.0 | 0.00 Modify | 0.071595 | 0.071595 | 0.071595 | 0.0 | 0.64 Other | | 0.01968 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79247e+06 ave 2.79247e+06 max 2.79247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792470 Ave neighs/atom = 1396.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167379852913, Press = 181.601517180289 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -64991.573 -64991.573 -65057.496 -65057.496 255.1259 255.1259 51990.925 51990.925 -17512.954 -17512.954 269000 -64993.535 -64993.535 -65057.026 -65057.026 245.71843 245.71843 51968.765 51968.765 -10726.518 -10726.518 Loop time of 11.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.738 ns/day, 3.101 hours/ns, 89.565 timesteps/s, 179.129 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.011 | 11.011 | 11.011 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063176 | 0.063176 | 0.063176 | 0.0 | 0.57 Output | 4.2169e-05 | 4.2169e-05 | 4.2169e-05 | 0.0 | 0.00 Modify | 0.071254 | 0.071254 | 0.071254 | 0.0 | 0.64 Other | | 0.01958 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79e+06 ave 2.79e+06 max 2.79e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789996 Ave neighs/atom = 1394.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.168172532833, Press = 184.456235451615 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -64993.535 -64993.535 -65057.026 -65057.026 245.71843 245.71843 51968.765 51968.765 -10726.518 -10726.518 270000 -64992.217 -64992.217 -65057.514 -65057.514 252.70608 252.70608 51996.69 51996.69 -19526.385 -19526.385 Loop time of 11.503 on 1 procs for 1000 steps with 2000 atoms Performance: 7.511 ns/day, 3.195 hours/ns, 86.934 timesteps/s, 173.867 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.353 | 11.353 | 11.353 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060864 | 0.060864 | 0.060864 | 0.0 | 0.53 Output | 5.6376e-05 | 5.6376e-05 | 5.6376e-05 | 0.0 | 0.00 Modify | 0.071777 | 0.071777 | 0.071777 | 0.0 | 0.62 Other | | 0.01764 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79083e+06 ave 2.79083e+06 max 2.79083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790832 Ave neighs/atom = 1395.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165016374987, Press = 179.658786234367 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -64992.217 -64992.217 -65057.514 -65057.514 252.70608 252.70608 51996.69 51996.69 -19526.385 -19526.385 271000 -64992.472 -64992.472 -65058.311 -65058.311 254.80456 254.80456 51959.738 51959.738 -8111.8812 -8111.8812 Loop time of 11.099 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.098 timesteps/s, 180.196 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060011 | 0.060011 | 0.060011 | 0.0 | 0.54 Output | 3.9083e-05 | 3.9083e-05 | 3.9083e-05 | 0.0 | 0.00 Modify | 0.069467 | 0.069467 | 0.069467 | 0.0 | 0.63 Other | | 0.01821 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78976e+06 ave 2.78976e+06 max 2.78976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789760 Ave neighs/atom = 1394.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164499573705, Press = 167.348497871791 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -64992.472 -64992.472 -65058.311 -65058.311 254.80456 254.80456 51959.738 51959.738 -8111.8812 -8111.8812 272000 -64991.006 -64991.006 -65057.052 -65057.052 255.60433 255.60433 51977.873 51977.873 -13442.206 -13442.206 Loop time of 11.1382 on 1 procs for 1000 steps with 2000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.781 timesteps/s, 179.562 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059604 | 0.059604 | 0.059604 | 0.0 | 0.54 Output | 7.1695e-05 | 7.1695e-05 | 7.1695e-05 | 0.0 | 0.00 Modify | 0.069759 | 0.069759 | 0.069759 | 0.0 | 0.63 Other | | 0.01811 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79137e+06 ave 2.79137e+06 max 2.79137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791372 Ave neighs/atom = 1395.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164178375221, Press = 167.258561739602 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -64991.006 -64991.006 -65057.052 -65057.052 255.60433 255.60433 51977.873 51977.873 -13442.206 -13442.206 273000 -64990.979 -64990.979 -65055.537 -65055.537 249.84589 249.84589 51944.354 51944.354 -2669.0527 -2669.0527 Loop time of 11.3149 on 1 procs for 1000 steps with 2000 atoms Performance: 7.636 ns/day, 3.143 hours/ns, 88.379 timesteps/s, 176.758 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062097 | 0.062097 | 0.062097 | 0.0 | 0.55 Output | 3.6729e-05 | 3.6729e-05 | 3.6729e-05 | 0.0 | 0.00 Modify | 0.071659 | 0.071659 | 0.071659 | 0.0 | 0.63 Other | | 0.01897 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79077e+06 ave 2.79077e+06 max 2.79077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790772 Ave neighs/atom = 1395.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161935987771, Press = 170.101997934835 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -64990.979 -64990.979 -65055.537 -65055.537 249.84589 249.84589 51944.354 51944.354 -2669.0527 -2669.0527 274000 -64993.025 -64993.025 -65058.728 -65058.728 254.27658 254.27658 51924.826 51924.826 2688.0763 2688.0763 Loop time of 11.2675 on 1 procs for 1000 steps with 2000 atoms Performance: 7.668 ns/day, 3.130 hours/ns, 88.751 timesteps/s, 177.502 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.117 | 11.117 | 11.117 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060807 | 0.060807 | 0.060807 | 0.0 | 0.54 Output | 3.8623e-05 | 3.8623e-05 | 3.8623e-05 | 0.0 | 0.00 Modify | 0.070939 | 0.070939 | 0.070939 | 0.0 | 0.63 Other | | 0.01868 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79219e+06 ave 2.79219e+06 max 2.79219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792192 Ave neighs/atom = 1396.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163442445766, Press = 162.342384634915 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -64993.025 -64993.025 -65058.728 -65058.728 254.27658 254.27658 51924.826 51924.826 2688.0763 2688.0763 275000 -64993.729 -64993.729 -65058.36 -65058.36 250.12972 250.12972 51920.895 51920.895 4116.3768 4116.3768 Loop time of 11.445 on 1 procs for 1000 steps with 2000 atoms Performance: 7.549 ns/day, 3.179 hours/ns, 87.374 timesteps/s, 174.748 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063257 | 0.063257 | 0.063257 | 0.0 | 0.55 Output | 7.6683e-05 | 7.6683e-05 | 7.6683e-05 | 0.0 | 0.00 Modify | 0.072603 | 0.072603 | 0.072603 | 0.0 | 0.63 Other | | 0.0196 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79339e+06 ave 2.79339e+06 max 2.79339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793394 Ave neighs/atom = 1396.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16302491478, Press = 167.226072302273 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -64993.729 -64993.729 -65058.36 -65058.36 250.12972 250.12972 51920.895 51920.895 4116.3768 4116.3768 276000 -64991.317 -64991.317 -65056.764 -65056.764 253.28645 253.28645 51872.556 51872.556 19681.449 19681.449 Loop time of 11.2884 on 1 procs for 1000 steps with 2000 atoms Performance: 7.654 ns/day, 3.136 hours/ns, 88.587 timesteps/s, 177.173 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.14 | 11.14 | 11.14 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059863 | 0.059863 | 0.059863 | 0.0 | 0.53 Output | 3.9985e-05 | 3.9985e-05 | 3.9985e-05 | 0.0 | 0.00 Modify | 0.070471 | 0.070471 | 0.070471 | 0.0 | 0.62 Other | | 0.01787 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79346e+06 ave 2.79346e+06 max 2.79346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793456 Ave neighs/atom = 1396.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16376566282, Press = 168.688054587919 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -64991.317 -64991.317 -65056.764 -65056.764 253.28645 253.28645 51872.556 51872.556 19681.449 19681.449 277000 -64993.245 -64993.245 -65059.63 -65059.63 256.91644 256.91644 51840.191 51840.191 29291.344 29291.344 Loop time of 11.3047 on 1 procs for 1000 steps with 2000 atoms Performance: 7.643 ns/day, 3.140 hours/ns, 88.459 timesteps/s, 176.918 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.151 | 11.151 | 11.151 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06234 | 0.06234 | 0.06234 | 0.0 | 0.55 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.071906 | 0.071906 | 0.071906 | 0.0 | 0.64 Other | | 0.01939 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79582e+06 ave 2.79582e+06 max 2.79582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795822 Ave neighs/atom = 1397.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163815265891, Press = 166.368183042358 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -64993.245 -64993.245 -65059.63 -65059.63 256.91644 256.91644 51840.191 51840.191 29291.344 29291.344 278000 -64990.758 -64990.758 -65056.776 -65056.776 255.49494 255.49494 51892.748 51892.748 13393.649 13393.649 Loop time of 11.2742 on 1 procs for 1000 steps with 2000 atoms Performance: 7.663 ns/day, 3.132 hours/ns, 88.698 timesteps/s, 177.396 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.117 | 11.117 | 11.117 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064642 | 0.064642 | 0.064642 | 0.0 | 0.57 Output | 4.0587e-05 | 4.0587e-05 | 4.0587e-05 | 0.0 | 0.00 Modify | 0.071884 | 0.071884 | 0.071884 | 0.0 | 0.64 Other | | 0.02042 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16593 ave 16593 max 16593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79751e+06 ave 2.79751e+06 max 2.79751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797508 Ave neighs/atom = 1398.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164439526755, Press = 168.619623067425 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -64990.758 -64990.758 -65056.776 -65056.776 255.49494 255.49494 51892.748 51892.748 13393.649 13393.649 279000 -64992.907 -64992.907 -65057.751 -65057.751 250.95529 250.95529 51914.928 51914.928 6119.0453 6119.0453 Loop time of 11.3338 on 1 procs for 1000 steps with 2000 atoms Performance: 7.623 ns/day, 3.148 hours/ns, 88.232 timesteps/s, 176.463 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.175 | 11.175 | 11.175 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066016 | 0.066016 | 0.066016 | 0.0 | 0.58 Output | 4.2349e-05 | 4.2349e-05 | 4.2349e-05 | 0.0 | 0.00 Modify | 0.072086 | 0.072086 | 0.072086 | 0.0 | 0.64 Other | | 0.02112 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79481e+06 ave 2.79481e+06 max 2.79481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794808 Ave neighs/atom = 1397.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163382402717, Press = 178.76893713026 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -64992.907 -64992.907 -65057.751 -65057.751 250.95529 250.95529 51914.928 51914.928 6119.0453 6119.0453 280000 -64989.257 -64989.257 -65056.024 -65056.024 258.3968 258.3968 51897.965 51897.965 11699.12 11699.12 Loop time of 11.2626 on 1 procs for 1000 steps with 2000 atoms Performance: 7.671 ns/day, 3.128 hours/ns, 88.790 timesteps/s, 177.580 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066885 | 0.066885 | 0.066885 | 0.0 | 0.59 Output | 6.6955e-05 | 6.6955e-05 | 6.6955e-05 | 0.0 | 0.00 Modify | 0.072293 | 0.072293 | 0.072293 | 0.0 | 0.64 Other | | 0.02092 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7938e+06 ave 2.7938e+06 max 2.7938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793798 Ave neighs/atom = 1396.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163161830959, Press = 178.126544125095 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -64989.257 -64989.257 -65056.024 -65056.024 258.3968 258.3968 51897.965 51897.965 11699.12 11699.12 281000 -64992.146 -64992.146 -65057.857 -65057.857 254.30595 254.30595 51942.552 51942.552 -2383.6355 -2383.6355 Loop time of 11.2642 on 1 procs for 1000 steps with 2000 atoms Performance: 7.670 ns/day, 3.129 hours/ns, 88.777 timesteps/s, 177.554 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.107 | 11.107 | 11.107 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06466 | 0.06466 | 0.06466 | 0.0 | 0.57 Output | 4.7298e-05 | 4.7298e-05 | 4.7298e-05 | 0.0 | 0.00 Modify | 0.072255 | 0.072255 | 0.072255 | 0.0 | 0.64 Other | | 0.02062 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7947e+06 ave 2.7947e+06 max 2.7947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794704 Ave neighs/atom = 1397.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1658760519, Press = 179.739985362736 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -64992.146 -64992.146 -65057.857 -65057.857 254.30595 254.30595 51942.552 51942.552 -2383.6355 -2383.6355 282000 -64990.697 -64990.697 -65055.931 -65055.931 252.4628 252.4628 51953.072 51953.072 -5627.0909 -5627.0909 Loop time of 11.4256 on 1 procs for 1000 steps with 2000 atoms Performance: 7.562 ns/day, 3.174 hours/ns, 87.523 timesteps/s, 175.045 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.265 | 11.265 | 11.265 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066602 | 0.066602 | 0.066602 | 0.0 | 0.58 Output | 3.8041e-05 | 3.8041e-05 | 3.8041e-05 | 0.0 | 0.00 Modify | 0.073365 | 0.073365 | 0.073365 | 0.0 | 0.64 Other | | 0.02104 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79219e+06 ave 2.79219e+06 max 2.79219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792186 Ave neighs/atom = 1396.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165467183326, Press = 182.917581798092 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -64990.697 -64990.697 -65055.931 -65055.931 252.4628 252.4628 51953.072 51953.072 -5627.0909 -5627.0909 283000 -64992.208 -64992.208 -65056.613 -65056.613 249.25656 249.25656 51958.575 51958.575 -7224.3127 -7224.3127 Loop time of 11.1706 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.521 timesteps/s, 179.041 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065489 | 0.065489 | 0.065489 | 0.0 | 0.59 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.07173 | 0.07173 | 0.07173 | 0.0 | 0.64 Other | | 0.0206 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79215e+06 ave 2.79215e+06 max 2.79215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792146 Ave neighs/atom = 1396.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165123992828, Press = 178.89374819871 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -64992.208 -64992.208 -65056.613 -65056.613 249.25656 249.25656 51958.575 51958.575 -7224.3127 -7224.3127 284000 -64992.291 -64992.291 -65057.801 -65057.801 253.53193 253.53193 51974.989 51974.989 -12508.792 -12508.792 Loop time of 11.2968 on 1 procs for 1000 steps with 2000 atoms Performance: 7.648 ns/day, 3.138 hours/ns, 88.521 timesteps/s, 177.041 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066539 | 0.066539 | 0.066539 | 0.0 | 0.59 Output | 3.9044e-05 | 3.9044e-05 | 3.9044e-05 | 0.0 | 0.00 Modify | 0.072628 | 0.072628 | 0.072628 | 0.0 | 0.64 Other | | 0.0211 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79168e+06 ave 2.79168e+06 max 2.79168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791678 Ave neighs/atom = 1395.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164912107429, Press = 173.729965225627 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -64992.291 -64992.291 -65057.801 -65057.801 253.53193 253.53193 51974.989 51974.989 -12508.792 -12508.792 285000 -64992.823 -64992.823 -65057.464 -65057.464 250.16742 250.16742 52002.004 52002.004 -21142.456 -21142.456 Loop time of 11.1341 on 1 procs for 1000 steps with 2000 atoms Performance: 7.760 ns/day, 3.093 hours/ns, 89.814 timesteps/s, 179.628 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063158 | 0.063158 | 0.063158 | 0.0 | 0.57 Output | 3.8793e-05 | 3.8793e-05 | 3.8793e-05 | 0.0 | 0.00 Modify | 0.070879 | 0.070879 | 0.070879 | 0.0 | 0.64 Other | | 0.01981 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79105e+06 ave 2.79105e+06 max 2.79105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791054 Ave neighs/atom = 1395.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164500488704, Press = 165.74913293428 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -64992.823 -64992.823 -65057.464 -65057.464 250.16742 250.16742 52002.004 52002.004 -21142.456 -21142.456 286000 -64990.522 -64990.522 -65055.937 -65055.937 253.16552 253.16552 51972.538 51972.538 -11214.879 -11214.879 Loop time of 11.1057 on 1 procs for 1000 steps with 2000 atoms Performance: 7.780 ns/day, 3.085 hours/ns, 90.044 timesteps/s, 180.088 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.954 | 10.954 | 10.954 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061615 | 0.061615 | 0.061615 | 0.0 | 0.55 Output | 5.5073e-05 | 5.5073e-05 | 5.5073e-05 | 0.0 | 0.00 Modify | 0.070368 | 0.070368 | 0.070368 | 0.0 | 0.63 Other | | 0.0194 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78949e+06 ave 2.78949e+06 max 2.78949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789490 Ave neighs/atom = 1394.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164034197172, Press = 170.319515355064 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -64990.522 -64990.522 -65055.937 -65055.937 253.16552 253.16552 51972.538 51972.538 -11214.879 -11214.879 287000 -64989.53 -64989.53 -65054.906 -65054.906 253.01094 253.01094 51981.134 51981.134 -14130.519 -14130.519 Loop time of 11.1176 on 1 procs for 1000 steps with 2000 atoms Performance: 7.771 ns/day, 3.088 hours/ns, 89.947 timesteps/s, 179.895 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.965 | 10.965 | 10.965 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062679 | 0.062679 | 0.062679 | 0.0 | 0.56 Output | 3.7299e-05 | 3.7299e-05 | 3.7299e-05 | 0.0 | 0.00 Modify | 0.070659 | 0.070659 | 0.070659 | 0.0 | 0.64 Other | | 0.0197 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79109e+06 ave 2.79109e+06 max 2.79109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791086 Ave neighs/atom = 1395.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16409212982, Press = 174.839287422854 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -64989.53 -64989.53 -65054.906 -65054.906 253.01094 253.01094 51981.134 51981.134 -14130.519 -14130.519 288000 -64992.037 -64992.037 -65057.995 -65057.995 255.26454 255.26454 51947.131 51947.131 -4054.5177 -4054.5177 Loop time of 11.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 7.709 ns/day, 3.113 hours/ns, 89.219 timesteps/s, 178.438 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061263 | 0.061263 | 0.061263 | 0.0 | 0.55 Output | 5.4101e-05 | 5.4101e-05 | 5.4101e-05 | 0.0 | 0.00 Modify | 0.070542 | 0.070542 | 0.070542 | 0.0 | 0.63 Other | | 0.01883 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79056e+06 ave 2.79056e+06 max 2.79056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790556 Ave neighs/atom = 1395.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164148458198, Press = 169.545594717422 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -64992.037 -64992.037 -65057.995 -65057.995 255.26454 255.26454 51947.131 51947.131 -4054.5177 -4054.5177 289000 -64991.055 -64991.055 -65056.861 -65056.861 254.67521 254.67521 51928.225 51928.225 2201.2147 2201.2147 Loop time of 11.1382 on 1 procs for 1000 steps with 2000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.781 timesteps/s, 179.562 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061957 | 0.061957 | 0.061957 | 0.0 | 0.56 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.070493 | 0.070493 | 0.070493 | 0.0 | 0.63 Other | | 0.01922 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79224e+06 ave 2.79224e+06 max 2.79224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792238 Ave neighs/atom = 1396.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16307623091, Press = 160.751045654295 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -64991.055 -64991.055 -65056.861 -65056.861 254.67521 254.67521 51928.225 51928.225 2201.2147 2201.2147 290000 -64992.155 -64992.155 -65057.672 -65057.672 253.55938 253.55938 51920.297 51920.297 4321.7665 4321.7665 Loop time of 11.1086 on 1 procs for 1000 steps with 2000 atoms Performance: 7.778 ns/day, 3.086 hours/ns, 90.020 timesteps/s, 180.040 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061056 | 0.061056 | 0.061056 | 0.0 | 0.55 Output | 4.2009e-05 | 4.2009e-05 | 4.2009e-05 | 0.0 | 0.00 Modify | 0.069804 | 0.069804 | 0.069804 | 0.0 | 0.63 Other | | 0.01898 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79336e+06 ave 2.79336e+06 max 2.79336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793356 Ave neighs/atom = 1396.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16239327541, Press = 164.485792397033 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -64992.155 -64992.155 -65057.672 -65057.672 253.55938 253.55938 51920.297 51920.297 4321.7665 4321.7665 291000 -64996.1 -64996.1 -65059.56 -65059.56 245.5956 245.5956 51864.388 51864.388 21823.832 21823.832 Loop time of 11.1027 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.068 timesteps/s, 180.137 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.952 | 10.952 | 10.952 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061765 | 0.061765 | 0.061765 | 0.0 | 0.56 Output | 5.7949e-05 | 5.7949e-05 | 5.7949e-05 | 0.0 | 0.00 Modify | 0.070195 | 0.070195 | 0.070195 | 0.0 | 0.63 Other | | 0.01912 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79383e+06 ave 2.79383e+06 max 2.79383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793826 Ave neighs/atom = 1396.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162234895373, Press = 165.82912388515 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -64996.1 -64996.1 -65059.56 -65059.56 245.5956 245.5956 51864.388 51864.388 21823.832 21823.832 292000 -64991.462 -64991.462 -65055.672 -65055.672 248.50245 248.50245 51859.906 51859.906 23970.99 23970.99 Loop time of 11.0767 on 1 procs for 1000 steps with 2000 atoms Performance: 7.800 ns/day, 3.077 hours/ns, 90.279 timesteps/s, 180.559 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05966 | 0.05966 | 0.05966 | 0.0 | 0.54 Output | 5.2007e-05 | 5.2007e-05 | 5.2007e-05 | 0.0 | 0.00 Modify | 0.069304 | 0.069304 | 0.069304 | 0.0 | 0.63 Other | | 0.01776 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79592e+06 ave 2.79592e+06 max 2.79592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795924 Ave neighs/atom = 1397.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162503076591, Press = 160.449233199562 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -64991.462 -64991.462 -65055.672 -65055.672 248.50245 248.50245 51859.906 51859.906 23970.99 23970.99 293000 -64991.322 -64991.322 -65055.409 -65055.409 248.02115 248.02115 51900.227 51900.227 11025.443 11025.443 Loop time of 11.0891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.791 ns/day, 3.080 hours/ns, 90.178 timesteps/s, 180.357 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061257 | 0.061257 | 0.061257 | 0.0 | 0.55 Output | 3.3703e-05 | 3.3703e-05 | 3.3703e-05 | 0.0 | 0.00 Modify | 0.069829 | 0.069829 | 0.069829 | 0.0 | 0.63 Other | | 0.01897 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79647e+06 ave 2.79647e+06 max 2.79647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796472 Ave neighs/atom = 1398.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163746859607, Press = 164.041846605916 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -64991.322 -64991.322 -65055.409 -65055.409 248.02115 248.02115 51900.227 51900.227 11025.443 11025.443 294000 -64993.153 -64993.153 -65057.58 -65057.58 249.33939 249.33939 51901.032 51901.032 10605.486 10605.486 Loop time of 11.2944 on 1 procs for 1000 steps with 2000 atoms Performance: 7.650 ns/day, 3.137 hours/ns, 88.540 timesteps/s, 177.079 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.141 | 11.141 | 11.141 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062214 | 0.062214 | 0.062214 | 0.0 | 0.55 Output | 3.8632e-05 | 3.8632e-05 | 3.8632e-05 | 0.0 | 0.00 Modify | 0.071799 | 0.071799 | 0.071799 | 0.0 | 0.64 Other | | 0.01896 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79434e+06 ave 2.79434e+06 max 2.79434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794342 Ave neighs/atom = 1397.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16286417598, Press = 174.469773530993 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -64993.153 -64993.153 -65057.58 -65057.58 249.33939 249.33939 51901.032 51901.032 10605.486 10605.486 295000 -64991.161 -64991.161 -65056.556 -65056.556 253.08531 253.08531 51928.661 51928.661 2022.7865 2022.7865 Loop time of 11.2356 on 1 procs for 1000 steps with 2000 atoms Performance: 7.690 ns/day, 3.121 hours/ns, 89.002 timesteps/s, 178.005 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.076 | 11.076 | 11.076 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065987 | 0.065987 | 0.065987 | 0.0 | 0.59 Output | 3.9364e-05 | 3.9364e-05 | 3.9364e-05 | 0.0 | 0.00 Modify | 0.072673 | 0.072673 | 0.072673 | 0.0 | 0.65 Other | | 0.02061 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79434e+06 ave 2.79434e+06 max 2.79434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794342 Ave neighs/atom = 1397.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162915273798, Press = 185.312906408116 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -64991.161 -64991.161 -65056.556 -65056.556 253.08531 253.08531 51928.661 51928.661 2022.7865 2022.7865 296000 -64992.184 -64992.184 -65057.99 -65057.99 254.67417 254.67417 51937.246 51937.246 -638.04555 -638.04555 Loop time of 11.1745 on 1 procs for 1000 steps with 2000 atoms Performance: 7.732 ns/day, 3.104 hours/ns, 89.490 timesteps/s, 178.979 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063967 | 0.063967 | 0.063967 | 0.0 | 0.57 Output | 5.358e-05 | 5.358e-05 | 5.358e-05 | 0.0 | 0.00 Modify | 0.072561 | 0.072561 | 0.072561 | 0.0 | 0.65 Other | | 0.02044 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79328e+06 ave 2.79328e+06 max 2.79328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793282 Ave neighs/atom = 1396.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162336927699, Press = 192.711198140995 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -64992.184 -64992.184 -65057.99 -65057.99 254.67417 254.67417 51937.246 51937.246 -638.04555 -638.04555 297000 -64993.743 -64993.743 -65058.295 -65058.295 249.82241 249.82241 51962.832 51962.832 -9059.0092 -9059.0092 Loop time of 11.1579 on 1 procs for 1000 steps with 2000 atoms Performance: 7.743 ns/day, 3.099 hours/ns, 89.623 timesteps/s, 179.246 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.999 | 10.999 | 10.999 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066375 | 0.066375 | 0.066375 | 0.0 | 0.59 Output | 3.7971e-05 | 3.7971e-05 | 3.7971e-05 | 0.0 | 0.00 Modify | 0.071967 | 0.071967 | 0.071967 | 0.0 | 0.64 Other | | 0.02086 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7924e+06 ave 2.7924e+06 max 2.7924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792402 Ave neighs/atom = 1396.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162820833496, Press = 188.421577315052 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -64993.743 -64993.743 -65058.295 -65058.295 249.82241 249.82241 51962.832 51962.832 -9059.0092 -9059.0092 298000 -64990.22 -64990.22 -65057.607 -65057.607 260.79557 260.79557 51950.481 51950.481 -5107.4661 -5107.4661 Loop time of 11.1808 on 1 procs for 1000 steps with 2000 atoms Performance: 7.728 ns/day, 3.106 hours/ns, 89.439 timesteps/s, 178.878 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065526 | 0.065526 | 0.065526 | 0.0 | 0.59 Output | 3.7942e-05 | 3.7942e-05 | 3.7942e-05 | 0.0 | 0.00 Modify | 0.071606 | 0.071606 | 0.071606 | 0.0 | 0.64 Other | | 0.02087 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79132e+06 ave 2.79132e+06 max 2.79132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791318 Ave neighs/atom = 1395.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162927425305, Press = 172.974337619441 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -64990.22 -64990.22 -65057.607 -65057.607 260.79557 260.79557 51950.481 51950.481 -5107.4661 -5107.4661 299000 -64990.34 -64990.34 -65055.46 -65055.46 252.01972 252.01972 51989.869 51989.869 -17084.09 -17084.09 Loop time of 11.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.601 timesteps/s, 179.203 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065787 | 0.065787 | 0.065787 | 0.0 | 0.59 Output | 4.0546e-05 | 4.0546e-05 | 4.0546e-05 | 0.0 | 0.00 Modify | 0.072636 | 0.072636 | 0.072636 | 0.0 | 0.65 Other | | 0.02089 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79197e+06 ave 2.79197e+06 max 2.79197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791966 Ave neighs/atom = 1395.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162088726907, Press = 162.598252811088 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -64990.34 -64990.34 -65055.46 -65055.46 252.01972 252.01972 51989.869 51989.869 -17084.09 -17084.09 300000 -64992.44 -64992.44 -65058.99 -65058.99 257.55582 257.55582 51965.451 51965.451 -9898.2807 -9898.2807 Loop time of 11.135 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.807 timesteps/s, 179.614 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064659 | 0.064659 | 0.064659 | 0.0 | 0.58 Output | 4.0807e-05 | 4.0807e-05 | 4.0807e-05 | 0.0 | 0.00 Modify | 0.071421 | 0.071421 | 0.071421 | 0.0 | 0.64 Other | | 0.0206 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79002e+06 ave 2.79002e+06 max 2.79002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790022 Ave neighs/atom = 1395.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164439076547, Press = 149.938308960045 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -64992.44 -64992.44 -65058.99 -65058.99 257.55582 257.55582 51965.451 51965.451 -9898.2807 -9898.2807 301000 -64990.667 -64990.667 -65057.319 -65057.319 257.95344 257.95344 51985.272 51985.272 -15737.603 -15737.603 Loop time of 11.0852 on 1 procs for 1000 steps with 2000 atoms Performance: 7.794 ns/day, 3.079 hours/ns, 90.210 timesteps/s, 180.421 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059447 | 0.059447 | 0.059447 | 0.0 | 0.54 Output | 3.9374e-05 | 3.9374e-05 | 3.9374e-05 | 0.0 | 0.00 Modify | 0.070053 | 0.070053 | 0.070053 | 0.0 | 0.63 Other | | 0.01776 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79154e+06 ave 2.79154e+06 max 2.79154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791544 Ave neighs/atom = 1395.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164805140879, Press = 135.759524667857 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -64990.667 -64990.667 -65057.319 -65057.319 257.95344 257.95344 51985.272 51985.272 -15737.603 -15737.603 302000 -64991.36 -64991.36 -65057.838 -65057.838 257.27904 257.27904 51936.815 51936.815 -850.98725 -850.98725 Loop time of 11.2058 on 1 procs for 1000 steps with 2000 atoms Performance: 7.710 ns/day, 3.113 hours/ns, 89.239 timesteps/s, 178.479 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.059 | 11.059 | 11.059 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05849 | 0.05849 | 0.05849 | 0.0 | 0.52 Output | 4.8931e-05 | 4.8931e-05 | 4.8931e-05 | 0.0 | 0.00 Modify | 0.071429 | 0.071429 | 0.071429 | 0.0 | 0.64 Other | | 0.0173 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79044e+06 ave 2.79044e+06 max 2.79044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790444 Ave neighs/atom = 1395.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165722554516, Press = 136.224335065519 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -64991.36 -64991.36 -65057.838 -65057.838 257.27904 257.27904 51936.815 51936.815 -850.98725 -850.98725 303000 -64991.324 -64991.324 -65056.962 -65056.962 254.02783 254.02783 51934.272 51934.272 199.57179 199.57179 Loop time of 11.2365 on 1 procs for 1000 steps with 2000 atoms Performance: 7.689 ns/day, 3.121 hours/ns, 88.995 timesteps/s, 177.991 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.091 | 11.091 | 11.091 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058165 | 0.058165 | 0.058165 | 0.0 | 0.52 Output | 3.9123e-05 | 3.9123e-05 | 3.9123e-05 | 0.0 | 0.00 Modify | 0.070319 | 0.070319 | 0.070319 | 0.0 | 0.63 Other | | 0.01728 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79293e+06 ave 2.79293e+06 max 2.79293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792934 Ave neighs/atom = 1396.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165479615365, Press = 124.938680908412 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -64991.324 -64991.324 -65056.962 -65056.962 254.02783 254.02783 51934.272 51934.272 199.57179 199.57179 304000 -64996.067 -64996.067 -65058.035 -65058.035 239.82556 239.82556 51920.722 51920.722 4151.7157 4151.7157 Loop time of 11.1338 on 1 procs for 1000 steps with 2000 atoms Performance: 7.760 ns/day, 3.093 hours/ns, 89.816 timesteps/s, 179.633 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061437 | 0.061437 | 0.061437 | 0.0 | 0.55 Output | 3.9454e-05 | 3.9454e-05 | 3.9454e-05 | 0.0 | 0.00 Modify | 0.070304 | 0.070304 | 0.070304 | 0.0 | 0.63 Other | | 0.0193 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79296e+06 ave 2.79296e+06 max 2.79296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792960 Ave neighs/atom = 1396.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1637532255, Press = 123.888987879744 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -64996.067 -64996.067 -65058.035 -65058.035 239.82556 239.82556 51920.722 51920.722 4151.7157 4151.7157 305000 -64992.163 -64992.163 -65057.567 -65057.567 253.1172 253.1172 51926.333 51926.333 2494.9664 2494.9664 Loop time of 11.3975 on 1 procs for 1000 steps with 2000 atoms Performance: 7.581 ns/day, 3.166 hours/ns, 87.738 timesteps/s, 175.476 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.242 | 11.242 | 11.242 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06346 | 0.06346 | 0.06346 | 0.0 | 0.56 Output | 3.8392e-05 | 3.8392e-05 | 3.8392e-05 | 0.0 | 0.00 Modify | 0.07186 | 0.07186 | 0.07186 | 0.0 | 0.63 Other | | 0.01973 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79351e+06 ave 2.79351e+06 max 2.79351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793506 Ave neighs/atom = 1396.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162585620292, Press = 136.654312312519 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -64992.163 -64992.163 -65057.567 -65057.567 253.1172 253.1172 51926.333 51926.333 2494.9664 2494.9664 306000 -64990.121 -64990.121 -65056.635 -65056.635 257.41564 257.41564 51884.629 51884.629 15944.221 15944.221 Loop time of 11.0939 on 1 procs for 1000 steps with 2000 atoms Performance: 7.788 ns/day, 3.082 hours/ns, 90.140 timesteps/s, 180.280 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061779 | 0.061779 | 0.061779 | 0.0 | 0.56 Output | 7.4098e-05 | 7.4098e-05 | 7.4098e-05 | 0.0 | 0.00 Modify | 0.070088 | 0.070088 | 0.070088 | 0.0 | 0.63 Other | | 0.01923 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79325e+06 ave 2.79325e+06 max 2.79325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793246 Ave neighs/atom = 1396.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161457202744, Press = 135.570420169475 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -64990.121 -64990.121 -65056.635 -65056.635 257.41564 257.41564 51884.629 51884.629 15944.221 15944.221 307000 -64991.971 -64991.971 -65057.505 -65057.505 253.6228 253.6228 51889.788 51889.788 14122.596 14122.596 Loop time of 11.1401 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.094 hours/ns, 89.766 timesteps/s, 179.532 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.988 | 10.988 | 10.988 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061866 | 0.061866 | 0.061866 | 0.0 | 0.56 Output | 8.6261e-05 | 8.6261e-05 | 8.6261e-05 | 0.0 | 0.00 Modify | 0.070642 | 0.070642 | 0.070642 | 0.0 | 0.63 Other | | 0.01939 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79518e+06 ave 2.79518e+06 max 2.79518e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795176 Ave neighs/atom = 1397.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162323447152, Press = 150.829750267242 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -64991.971 -64991.971 -65057.505 -65057.505 253.6228 253.6228 51889.788 51889.788 14122.596 14122.596 308000 -64992.81 -64992.81 -65058.962 -65058.962 256.01235 256.01235 51906.069 51906.069 8606.1146 8606.1146 Loop time of 11.0954 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.127 timesteps/s, 180.254 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061686 | 0.061686 | 0.061686 | 0.0 | 0.56 Output | 3.8562e-05 | 3.8562e-05 | 3.8562e-05 | 0.0 | 0.00 Modify | 0.070009 | 0.070009 | 0.070009 | 0.0 | 0.63 Other | | 0.01905 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79499e+06 ave 2.79499e+06 max 2.79499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794986 Ave neighs/atom = 1397.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163128033877, Press = 157.721150799063 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -64992.81 -64992.81 -65058.962 -65058.962 256.01235 256.01235 51906.069 51906.069 8606.1146 8606.1146 309000 -64991.116 -64991.116 -65055.993 -65055.993 251.08152 251.08152 51926.845 51926.845 2667.1548 2667.1548 Loop time of 11.0828 on 1 procs for 1000 steps with 2000 atoms Performance: 7.796 ns/day, 3.079 hours/ns, 90.230 timesteps/s, 180.459 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.937 | 10.937 | 10.937 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059276 | 0.059276 | 0.059276 | 0.0 | 0.53 Output | 3.9835e-05 | 3.9835e-05 | 3.9835e-05 | 0.0 | 0.00 Modify | 0.06926 | 0.06926 | 0.06926 | 0.0 | 0.62 Other | | 0.01752 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79423e+06 ave 2.79423e+06 max 2.79423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794228 Ave neighs/atom = 1397.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162522371778, Press = 164.209518818113 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -64991.116 -64991.116 -65055.993 -65055.993 251.08152 251.08152 51926.845 51926.845 2667.1548 2667.1548 310000 -64992.466 -64992.466 -65057.806 -65057.806 252.87326 252.87326 51936.542 51936.542 -870.85806 -870.85806 Loop time of 11.0769 on 1 procs for 1000 steps with 2000 atoms Performance: 7.800 ns/day, 3.077 hours/ns, 90.278 timesteps/s, 180.556 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.934 | 10.934 | 10.934 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057723 | 0.057723 | 0.057723 | 0.0 | 0.52 Output | 3.8382e-05 | 3.8382e-05 | 3.8382e-05 | 0.0 | 0.00 Modify | 0.068846 | 0.068846 | 0.068846 | 0.0 | 0.62 Other | | 0.0166 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7933e+06 ave 2.7933e+06 max 2.7933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793302 Ave neighs/atom = 1396.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163541241209, Press = 172.44857048998 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -64992.466 -64992.466 -65057.806 -65057.806 252.87326 252.87326 51936.542 51936.542 -870.85806 -870.85806 311000 -64992.439 -64992.439 -65056.995 -65056.995 249.83681 249.83681 51976.563 51976.563 -13161.297 -13161.297 Loop time of 11.0764 on 1 procs for 1000 steps with 2000 atoms Performance: 7.800 ns/day, 3.077 hours/ns, 90.282 timesteps/s, 180.564 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058683 | 0.058683 | 0.058683 | 0.0 | 0.53 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.068729 | 0.068729 | 0.068729 | 0.0 | 0.62 Other | | 0.01717 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7926e+06 ave 2.7926e+06 max 2.7926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792600 Ave neighs/atom = 1396.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161984312195, Press = 174.22924471451 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -64992.439 -64992.439 -65056.995 -65056.995 249.83681 249.83681 51976.563 51976.563 -13161.297 -13161.297 312000 -64991.16 -64991.16 -65056.94 -65056.94 254.5772 254.5772 51946.713 51946.713 -3901.7106 -3901.7106 Loop time of 11.0526 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.476 timesteps/s, 180.953 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.91 | 10.91 | 10.91 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057274 | 0.057274 | 0.057274 | 0.0 | 0.52 Output | 6.5482e-05 | 6.5482e-05 | 6.5482e-05 | 0.0 | 0.00 Modify | 0.06835 | 0.06835 | 0.06835 | 0.0 | 0.62 Other | | 0.01665 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7909e+06 ave 2.7909e+06 max 2.7909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790902 Ave neighs/atom = 1395.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160398383169, Press = 180.784614077141 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -64991.16 -64991.16 -65056.94 -65056.94 254.5772 254.5772 51946.713 51946.713 -3901.7106 -3901.7106 313000 -64991.903 -64991.903 -65057.934 -65057.934 255.54551 255.54551 51936.266 51936.266 -841.00919 -841.00919 Loop time of 11.0836 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.224 timesteps/s, 180.447 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058391 | 0.058391 | 0.058391 | 0.0 | 0.53 Output | 3.8813e-05 | 3.8813e-05 | 3.8813e-05 | 0.0 | 0.00 Modify | 0.069072 | 0.069072 | 0.069072 | 0.0 | 0.62 Other | | 0.01719 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79214e+06 ave 2.79214e+06 max 2.79214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792138 Ave neighs/atom = 1396.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160387712873, Press = 188.719303689831 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -64991.903 -64991.903 -65057.934 -65057.934 255.54551 255.54551 51936.266 51936.266 -841.00919 -841.00919 314000 -64992.807 -64992.807 -65057.155 -65057.155 249.03331 249.03331 51948.758 51948.758 -4210.8594 -4210.8594 Loop time of 11.107 on 1 procs for 1000 steps with 2000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.033 timesteps/s, 180.066 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05876 | 0.05876 | 0.05876 | 0.0 | 0.53 Output | 3.8021e-05 | 3.8021e-05 | 3.8021e-05 | 0.0 | 0.00 Modify | 0.069572 | 0.069572 | 0.069572 | 0.0 | 0.63 Other | | 0.01736 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79234e+06 ave 2.79234e+06 max 2.79234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792344 Ave neighs/atom = 1396.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161225875523, Press = 194.673815838083 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -64992.807 -64992.807 -65057.155 -65057.155 249.03331 249.03331 51948.758 51948.758 -4210.8594 -4210.8594 315000 -64991.918 -64991.918 -65057.437 -65057.437 253.56478 253.56478 51965.808 51965.808 -9871.6784 -9871.6784 Loop time of 11.062 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.400 timesteps/s, 180.800 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.92 | 10.92 | 10.92 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05691 | 0.05691 | 0.05691 | 0.0 | 0.51 Output | 3.1169e-05 | 3.1169e-05 | 3.1169e-05 | 0.0 | 0.00 Modify | 0.068565 | 0.068565 | 0.068565 | 0.0 | 0.62 Other | | 0.01616 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79193e+06 ave 2.79193e+06 max 2.79193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791932 Ave neighs/atom = 1395.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161181868627, Press = 202.083987670809 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -64991.918 -64991.918 -65057.437 -65057.437 253.56478 253.56478 51965.808 51965.808 -9871.6784 -9871.6784 316000 -64992.147 -64992.147 -65057.833 -65057.833 254.21143 254.21143 51936.231 51936.231 -271.87696 -271.87696 Loop time of 11.0838 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.222 timesteps/s, 180.444 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057835 | 0.057835 | 0.057835 | 0.0 | 0.52 Output | 3.3543e-05 | 3.3543e-05 | 3.3543e-05 | 0.0 | 0.00 Modify | 0.068996 | 0.068996 | 0.068996 | 0.0 | 0.62 Other | | 0.01696 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79142e+06 ave 2.79142e+06 max 2.79142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791416 Ave neighs/atom = 1395.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162041862197, Press = 207.390027310109 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -64992.147 -64992.147 -65057.833 -65057.833 254.21143 254.21143 51936.231 51936.231 -271.87696 -271.87696 317000 -64993.921 -64993.921 -65059.288 -65059.288 252.97484 252.97484 51908.535 51908.535 7736.2115 7736.2115 Loop time of 11.0721 on 1 procs for 1000 steps with 2000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.317 timesteps/s, 180.635 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057573 | 0.057573 | 0.057573 | 0.0 | 0.52 Output | 3.9333e-05 | 3.9333e-05 | 3.9333e-05 | 0.0 | 0.00 Modify | 0.068483 | 0.068483 | 0.068483 | 0.0 | 0.62 Other | | 0.01651 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79283e+06 ave 2.79283e+06 max 2.79283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792826 Ave neighs/atom = 1396.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16089978286, Press = 215.549272995518 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -64993.921 -64993.921 -65059.288 -65059.288 252.97484 252.97484 51908.535 51908.535 7736.2115 7736.2115 318000 -64992.936 -64992.936 -65058.052 -65058.052 252.0055 252.0055 51905.978 51905.978 8816.2529 8816.2529 Loop time of 11.073 on 1 procs for 1000 steps with 2000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.310 timesteps/s, 180.620 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058053 | 0.058053 | 0.058053 | 0.0 | 0.52 Output | 5.1156e-05 | 5.1156e-05 | 5.1156e-05 | 0.0 | 0.00 Modify | 0.068461 | 0.068461 | 0.068461 | 0.0 | 0.62 Other | | 0.01659 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79396e+06 ave 2.79396e+06 max 2.79396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793958 Ave neighs/atom = 1396.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160242144566, Press = 221.785906953473 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -64992.936 -64992.936 -65058.052 -65058.052 252.0055 252.0055 51905.978 51905.978 8816.2529 8816.2529 319000 -64994.172 -64994.172 -65058.358 -65058.358 248.40712 248.40712 51877.842 51877.842 17687.821 17687.821 Loop time of 11.0801 on 1 procs for 1000 steps with 2000 atoms Performance: 7.798 ns/day, 3.078 hours/ns, 90.252 timesteps/s, 180.503 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057236 | 0.057236 | 0.057236 | 0.0 | 0.52 Output | 3.3312e-05 | 3.3312e-05 | 3.3312e-05 | 0.0 | 0.00 Modify | 0.068423 | 0.068423 | 0.068423 | 0.0 | 0.62 Other | | 0.0166 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79389e+06 ave 2.79389e+06 max 2.79389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793892 Ave neighs/atom = 1396.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160070167627, Press = 228.562096158901 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -64994.172 -64994.172 -65058.358 -65058.358 248.40712 248.40712 51877.842 51877.842 17687.821 17687.821 320000 -64992.738 -64992.738 -65057.096 -65057.096 249.07077 249.07077 51894.432 51894.432 12468.202 12468.202 Loop time of 11.0578 on 1 procs for 1000 steps with 2000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.434 timesteps/s, 180.868 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057593 | 0.057593 | 0.057593 | 0.0 | 0.52 Output | 3.8241e-05 | 3.8241e-05 | 3.8241e-05 | 0.0 | 0.00 Modify | 0.068014 | 0.068014 | 0.068014 | 0.0 | 0.62 Other | | 0.01619 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79552e+06 ave 2.79552e+06 max 2.79552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795516 Ave neighs/atom = 1397.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161656301914, Press = 241.252018882995 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -64992.738 -64992.738 -65057.096 -65057.096 249.07077 249.07077 51894.432 51894.432 12468.202 12468.202 321000 -64991.154 -64991.154 -65057.8 -65057.8 257.92368 257.92368 51928.287 51928.287 1966.3604 1966.3604 Loop time of 11.0859 on 1 procs for 1000 steps with 2000 atoms Performance: 7.794 ns/day, 3.079 hours/ns, 90.205 timesteps/s, 180.410 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058525 | 0.058525 | 0.058525 | 0.0 | 0.53 Output | 3.7881e-05 | 3.7881e-05 | 3.7881e-05 | 0.0 | 0.00 Modify | 0.068607 | 0.068607 | 0.068607 | 0.0 | 0.62 Other | | 0.01706 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79477e+06 ave 2.79477e+06 max 2.79477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794766 Ave neighs/atom = 1397.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161326946892, Press = 237.997403067461 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -64991.154 -64991.154 -65057.8 -65057.8 257.92368 257.92368 51928.287 51928.287 1966.3604 1966.3604 322000 -64988.331 -64988.331 -65054.726 -65054.726 256.95384 256.95384 51927.675 51927.675 2712.8117 2712.8117 Loop time of 11.2655 on 1 procs for 1000 steps with 2000 atoms Performance: 7.669 ns/day, 3.129 hours/ns, 88.766 timesteps/s, 177.533 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.127 | 11.127 | 11.127 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057833 | 0.057833 | 0.057833 | 0.0 | 0.51 Output | 3.4555e-05 | 3.4555e-05 | 3.4555e-05 | 0.0 | 0.00 Modify | 0.065973 | 0.065973 | 0.065973 | 0.0 | 0.59 Other | | 0.015 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7932e+06 ave 2.7932e+06 max 2.7932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793198 Ave neighs/atom = 1396.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162324618627, Press = 250.760257376431 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -64988.331 -64988.331 -65054.726 -65054.726 256.95384 256.95384 51927.675 51927.675 2712.8117 2712.8117 323000 -64989.705 -64989.705 -65056.122 -65056.122 257.04151 257.04151 51937.983 51937.983 -700.05058 -700.05058 Loop time of 10.967 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.183 timesteps/s, 182.366 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053013 | 0.053013 | 0.053013 | 0.0 | 0.48 Output | 8.0401e-05 | 8.0401e-05 | 8.0401e-05 | 0.0 | 0.00 Modify | 0.060353 | 0.060353 | 0.060353 | 0.0 | 0.55 Other | | 0.01148 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79309e+06 ave 2.79309e+06 max 2.79309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793094 Ave neighs/atom = 1396.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161730514709, Press = 255.752002343146 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -64989.705 -64989.705 -65056.122 -65056.122 257.04151 257.04151 51937.983 51937.983 -700.05058 -700.05058 324000 -64991.64 -64991.64 -65057.417 -65057.417 254.56375 254.56375 51946.563 51946.563 -3755.3307 -3755.3307 Loop time of 10.9719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.142 timesteps/s, 182.284 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053209 | 0.053209 | 0.053209 | 0.0 | 0.48 Output | 3.0006e-05 | 3.0006e-05 | 3.0006e-05 | 0.0 | 0.00 Modify | 0.06065 | 0.06065 | 0.06065 | 0.0 | 0.55 Other | | 0.01147 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79251e+06 ave 2.79251e+06 max 2.79251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792512 Ave neighs/atom = 1396.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161880722566, Press = 247.929701338385 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -64991.64 -64991.64 -65057.417 -65057.417 254.56375 254.56375 51946.563 51946.563 -3755.3307 -3755.3307 325000 -64992.693 -64992.693 -65059.445 -65059.445 258.33758 258.33758 51978.67 51978.67 -14137.958 -14137.958 Loop time of 10.9677 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.047 hours/ns, 91.177 timesteps/s, 182.354 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053077 | 0.053077 | 0.053077 | 0.0 | 0.48 Output | 2.8814e-05 | 2.8814e-05 | 2.8814e-05 | 0.0 | 0.00 Modify | 0.06037 | 0.06037 | 0.06037 | 0.0 | 0.55 Other | | 0.01149 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79203e+06 ave 2.79203e+06 max 2.79203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792032 Ave neighs/atom = 1396.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161001724567, Press = 236.434833797776 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -64992.693 -64992.693 -65059.445 -65059.445 258.33758 258.33758 51978.67 51978.67 -14137.958 -14137.958 326000 -64991.711 -64991.711 -65056.956 -65056.956 252.50463 252.50463 51971.46 51971.46 -11284.032 -11284.032 Loop time of 10.9671 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.182 timesteps/s, 182.363 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0538 | 0.0538 | 0.0538 | 0.0 | 0.49 Output | 3.1098e-05 | 3.1098e-05 | 3.1098e-05 | 0.0 | 0.00 Modify | 0.060633 | 0.060633 | 0.060633 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79065e+06 ave 2.79065e+06 max 2.79065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790646 Ave neighs/atom = 1395.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158557162861, Press = 226.136274051567 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -64991.711 -64991.711 -65056.956 -65056.956 252.50463 252.50463 51971.46 51971.46 -11284.032 -11284.032 327000 -64991.84 -64991.84 -65057.064 -65057.064 252.42288 252.42288 52015.094 52015.094 -25171.533 -25171.533 Loop time of 11.0694 on 1 procs for 1000 steps with 2000 atoms Performance: 7.805 ns/day, 3.075 hours/ns, 90.339 timesteps/s, 180.679 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 | 10.926 | 10.926 | 10.926 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058839 | 0.058839 | 0.058839 | 0.0 | 0.53 Output | 4.3351e-05 | 4.3351e-05 | 4.3351e-05 | 0.0 | 0.00 Modify | 0.067918 | 0.067918 | 0.067918 | 0.0 | 0.61 Other | | 0.01655 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79076e+06 ave 2.79076e+06 max 2.79076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790764 Ave neighs/atom = 1395.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156536637832, Press = 229.644622345514 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -64991.84 -64991.84 -65057.064 -65057.064 252.42288 252.42288 52015.094 52015.094 -25171.533 -25171.533 328000 -64991.381 -64991.381 -65057.653 -65057.653 256.47864 256.47864 51959.887 51959.887 -7912.0856 -7912.0856 Loop time of 11.1116 on 1 procs for 1000 steps with 2000 atoms Performance: 7.776 ns/day, 3.087 hours/ns, 89.996 timesteps/s, 179.992 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063307 | 0.063307 | 0.063307 | 0.0 | 0.57 Output | 3.726e-05 | 3.726e-05 | 3.726e-05 | 0.0 | 0.00 Modify | 0.07064 | 0.07064 | 0.07064 | 0.0 | 0.64 Other | | 0.01962 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78909e+06 ave 2.78909e+06 max 2.78909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789094 Ave neighs/atom = 1394.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157486558705, Press = 230.33904788129 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -64991.381 -64991.381 -65057.653 -65057.653 256.47864 256.47864 51959.887 51959.887 -7912.0856 -7912.0856 329000 -64995.094 -64995.094 -65059.413 -65059.413 248.92284 248.92284 51945.098 51945.098 -3427.513 -3427.513 Loop time of 11.0819 on 1 procs for 1000 steps with 2000 atoms Performance: 7.796 ns/day, 3.078 hours/ns, 90.237 timesteps/s, 180.474 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061136 | 0.061136 | 0.061136 | 0.0 | 0.55 Output | 6.3809e-05 | 6.3809e-05 | 6.3809e-05 | 0.0 | 0.00 Modify | 0.069117 | 0.069117 | 0.069117 | 0.0 | 0.62 Other | | 0.01865 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79178e+06 ave 2.79178e+06 max 2.79178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791784 Ave neighs/atom = 1395.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156899688135, Press = 224.388586824555 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -64995.094 -64995.094 -65059.413 -65059.413 248.92284 248.92284 51945.098 51945.098 -3427.513 -3427.513 330000 -64990.478 -64990.478 -65057.497 -65057.497 259.37096 259.37096 51935.774 51935.774 -418.31228 -418.31228 Loop time of 11.061 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.072 hours/ns, 90.408 timesteps/s, 180.816 katom-step/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 | 10.934 | 10.934 | 10.934 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053761 | 0.053761 | 0.053761 | 0.0 | 0.49 Output | 3.5486e-05 | 3.5486e-05 | 3.5486e-05 | 0.0 | 0.00 Modify | 0.061336 | 0.061336 | 0.061336 | 0.0 | 0.55 Other | | 0.01206 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79232e+06 ave 2.79232e+06 max 2.79232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792318 Ave neighs/atom = 1396.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155828268418, Press = 230.655951972189 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -64990.478 -64990.478 -65057.497 -65057.497 259.37096 259.37096 51935.774 51935.774 -418.31228 -418.31228 331000 -64990.597 -64990.597 -65056.355 -65056.355 254.4897 254.4897 51899.537 51899.537 11230.734 11230.734 Loop time of 11.2237 on 1 procs for 1000 steps with 2000 atoms Performance: 7.698 ns/day, 3.118 hours/ns, 89.097 timesteps/s, 178.195 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.073 | 11.073 | 11.073 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062632 | 0.062632 | 0.062632 | 0.0 | 0.56 Output | 3.9464e-05 | 3.9464e-05 | 3.9464e-05 | 0.0 | 0.00 Modify | 0.069297 | 0.069297 | 0.069297 | 0.0 | 0.62 Other | | 0.01869 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792796 Ave neighs/atom = 1396.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154507353209, Press = 234.209275283237 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -64990.597 -64990.597 -65056.355 -65056.355 254.4897 254.4897 51899.537 51899.537 11230.734 11230.734 332000 -64990.279 -64990.279 -65054.777 -65054.777 249.61312 249.61312 51897.241 51897.241 12193.46 12193.46 Loop time of 11.1056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.780 ns/day, 3.085 hours/ns, 90.045 timesteps/s, 180.089 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.954 | 10.954 | 10.954 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062629 | 0.062629 | 0.062629 | 0.0 | 0.56 Output | 3.3333e-05 | 3.3333e-05 | 3.3333e-05 | 0.0 | 0.00 Modify | 0.069828 | 0.069828 | 0.069828 | 0.0 | 0.63 Other | | 0.01934 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79451e+06 ave 2.79451e+06 max 2.79451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794514 Ave neighs/atom = 1397.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15579814154, Press = 237.868424499629 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -64990.279 -64990.279 -65054.777 -65054.777 249.61312 249.61312 51897.241 51897.241 12193.46 12193.46 333000 -64994.54 -64994.54 -65058.979 -65058.979 249.38422 249.38422 51927.941 51927.941 1817.8312 1817.8312 Loop time of 11.1018 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.075 timesteps/s, 180.150 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.56 Output | 3.8082e-05 | 3.8082e-05 | 3.8082e-05 | 0.0 | 0.00 Modify | 0.070006 | 0.070006 | 0.070006 | 0.0 | 0.63 Other | | 0.01933 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79472e+06 ave 2.79472e+06 max 2.79472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794724 Ave neighs/atom = 1397.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156476153216, Press = 228.39999894925 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -64994.54 -64994.54 -65058.979 -65058.979 249.38422 249.38422 51927.941 51927.941 1817.8312 1817.8312 334000 -64989.486 -64989.486 -65057.585 -65057.585 263.55149 263.55149 51916.902 51916.902 5734.7542 5734.7542 Loop time of 11.1368 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.792 timesteps/s, 179.585 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061111 | 0.061111 | 0.061111 | 0.0 | 0.55 Output | 5.2879e-05 | 5.2879e-05 | 5.2879e-05 | 0.0 | 0.00 Modify | 0.070213 | 0.070213 | 0.070213 | 0.0 | 0.63 Other | | 0.01898 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79312e+06 ave 2.79312e+06 max 2.79312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793124 Ave neighs/atom = 1396.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156415604344, Press = 223.24440381593 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -64989.486 -64989.486 -65057.585 -65057.585 263.55149 263.55149 51916.902 51916.902 5734.7542 5734.7542 335000 -64996.303 -64996.303 -65059.299 -65059.299 243.80237 243.80237 51922.355 51922.355 3641.5574 3641.5574 Loop time of 11.1335 on 1 procs for 1000 steps with 2000 atoms Performance: 7.760 ns/day, 3.093 hours/ns, 89.819 timesteps/s, 179.639 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.979 | 10.979 | 10.979 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063495 | 0.063495 | 0.063495 | 0.0 | 0.57 Output | 3.765e-05 | 3.765e-05 | 3.765e-05 | 0.0 | 0.00 Modify | 0.070578 | 0.070578 | 0.070578 | 0.0 | 0.63 Other | | 0.01997 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79341e+06 ave 2.79341e+06 max 2.79341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793412 Ave neighs/atom = 1396.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156931105724, Press = 211.393642720758 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -64996.303 -64996.303 -65059.299 -65059.299 243.80237 243.80237 51922.355 51922.355 3641.5574 3641.5574 336000 -64993.106 -64993.106 -65058.306 -65058.306 252.32859 252.32859 51906.049 51906.049 8960.7443 8960.7443 Loop time of 11.0863 on 1 procs for 1000 steps with 2000 atoms Performance: 7.793 ns/day, 3.080 hours/ns, 90.202 timesteps/s, 180.403 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060201 | 0.060201 | 0.060201 | 0.0 | 0.54 Output | 3.6679e-05 | 3.6679e-05 | 3.6679e-05 | 0.0 | 0.00 Modify | 0.069298 | 0.069298 | 0.069298 | 0.0 | 0.63 Other | | 0.01851 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79347e+06 ave 2.79347e+06 max 2.79347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793474 Ave neighs/atom = 1396.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157840423487, Press = 207.050085106052 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -64993.106 -64993.106 -65058.306 -65058.306 252.32859 252.32859 51906.049 51906.049 8960.7443 8960.7443 337000 -64991.692 -64991.692 -65058.248 -65058.248 257.5778 257.5778 51936.558 51936.558 -662.76949 -662.76949 Loop time of 11.1004 on 1 procs for 1000 steps with 2000 atoms Performance: 7.783 ns/day, 3.083 hours/ns, 90.087 timesteps/s, 180.173 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061232 | 0.061232 | 0.061232 | 0.0 | 0.55 Output | 3.749e-05 | 3.749e-05 | 3.749e-05 | 0.0 | 0.00 Modify | 0.069932 | 0.069932 | 0.069932 | 0.0 | 0.63 Other | | 0.01868 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79419e+06 ave 2.79419e+06 max 2.79419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794186 Ave neighs/atom = 1397.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157706986474, Press = 210.044503412717 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -64991.692 -64991.692 -65058.248 -65058.248 257.5778 257.5778 51936.558 51936.558 -662.76949 -662.76949 338000 -64993.504 -64993.504 -65058.109 -65058.109 250.03049 250.03049 51943.238 51943.238 -2944.815 -2944.815 Loop time of 11.1144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.974 timesteps/s, 179.947 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061697 | 0.061697 | 0.061697 | 0.0 | 0.56 Output | 3.6589e-05 | 3.6589e-05 | 3.6589e-05 | 0.0 | 0.00 Modify | 0.070151 | 0.070151 | 0.070151 | 0.0 | 0.63 Other | | 0.01907 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79266e+06 ave 2.79266e+06 max 2.79266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792658 Ave neighs/atom = 1396.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157313319661, Press = 215.755643884909 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -64993.504 -64993.504 -65058.109 -65058.109 250.03049 250.03049 51943.238 51943.238 -2944.815 -2944.815 339000 -64994.428 -64994.428 -65058.45 -65058.45 247.77304 247.77304 52000.467 52000.467 -20527.405 -20527.405 Loop time of 11.1359 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.799 timesteps/s, 179.599 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.979 | 10.979 | 10.979 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065301 | 0.065301 | 0.065301 | 0.0 | 0.59 Output | 5.2278e-05 | 5.2278e-05 | 5.2278e-05 | 0.0 | 0.00 Modify | 0.070866 | 0.070866 | 0.070866 | 0.0 | 0.64 Other | | 0.02072 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79249e+06 ave 2.79249e+06 max 2.79249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792494 Ave neighs/atom = 1396.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156293427009, Press = 206.510369157782 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -64994.428 -64994.428 -65058.45 -65058.45 247.77304 247.77304 52000.467 52000.467 -20527.405 -20527.405 340000 -64990.181 -64990.181 -65055.113 -65055.113 251.29449 251.29449 51979.827 51979.827 -14084.075 -14084.075 Loop time of 11.144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.753 ns/day, 3.096 hours/ns, 89.734 timesteps/s, 179.468 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.987 | 10.987 | 10.987 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064954 | 0.064954 | 0.064954 | 0.0 | 0.58 Output | 3.7941e-05 | 3.7941e-05 | 3.7941e-05 | 0.0 | 0.00 Modify | 0.071182 | 0.071182 | 0.071182 | 0.0 | 0.64 Other | | 0.02075 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7896e+06 ave 2.7896e+06 max 2.7896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789596 Ave neighs/atom = 1394.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155848617819, Press = 208.343356158084 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -64990.181 -64990.181 -65055.113 -65055.113 251.29449 251.29449 51979.827 51979.827 -14084.075 -14084.075 341000 -64988.74 -64988.74 -65055.407 -65055.407 258.00644 258.00644 51969.927 51969.927 -10782.907 -10782.907 Loop time of 11.1037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.084 hours/ns, 90.060 timesteps/s, 180.121 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.95 | 10.95 | 10.95 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063265 | 0.063265 | 0.063265 | 0.0 | 0.57 Output | 3.7341e-05 | 3.7341e-05 | 3.7341e-05 | 0.0 | 0.00 Modify | 0.070365 | 0.070365 | 0.070365 | 0.0 | 0.63 Other | | 0.01982 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79051e+06 ave 2.79051e+06 max 2.79051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790506 Ave neighs/atom = 1395.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154758185724, Press = 197.267447333831 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -64988.74 -64988.74 -65055.407 -65055.407 258.00644 258.00644 51969.927 51969.927 -10782.907 -10782.907 342000 -64989.9 -64989.9 -65056.067 -65056.067 256.07567 256.07567 51981.891 51981.891 -14268.968 -14268.968 Loop time of 11.1254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.766 ns/day, 3.090 hours/ns, 89.885 timesteps/s, 179.769 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.968 | 10.968 | 10.968 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065617 | 0.065617 | 0.065617 | 0.0 | 0.59 Output | 3.9123e-05 | 3.9123e-05 | 3.9123e-05 | 0.0 | 0.00 Modify | 0.070822 | 0.070822 | 0.070822 | 0.0 | 0.64 Other | | 0.02066 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79105e+06 ave 2.79105e+06 max 2.79105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791050 Ave neighs/atom = 1395.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15468536829, Press = 190.998027267714 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -64989.9 -64989.9 -65056.067 -65056.067 256.07567 256.07567 51981.891 51981.891 -14268.968 -14268.968 343000 -64988.214 -64988.214 -65055.348 -65055.348 259.81445 259.81445 51996.926 51996.926 -19191.409 -19191.409 Loop time of 11.0794 on 1 procs for 1000 steps with 2000 atoms Performance: 7.798 ns/day, 3.078 hours/ns, 90.258 timesteps/s, 180.515 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060289 | 0.060289 | 0.060289 | 0.0 | 0.54 Output | 3.2982e-05 | 3.2982e-05 | 3.2982e-05 | 0.0 | 0.00 Modify | 0.069332 | 0.069332 | 0.069332 | 0.0 | 0.63 Other | | 0.01812 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79062e+06 ave 2.79062e+06 max 2.79062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790620 Ave neighs/atom = 1395.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153447657335, Press = 190.261343162239 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -64988.214 -64988.214 -65055.348 -65055.348 259.81445 259.81445 51996.926 51996.926 -19191.409 -19191.409 344000 -64990.772 -64990.772 -65057.562 -65057.562 258.48672 258.48672 51943.129 51943.129 -2661.0596 -2661.0596 Loop time of 11.106 on 1 procs for 1000 steps with 2000 atoms Performance: 7.780 ns/day, 3.085 hours/ns, 90.042 timesteps/s, 180.083 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061303 | 0.061303 | 0.061303 | 0.0 | 0.55 Output | 4.1538e-05 | 4.1538e-05 | 4.1538e-05 | 0.0 | 0.00 Modify | 0.06979 | 0.06979 | 0.06979 | 0.0 | 0.63 Other | | 0.01879 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78986e+06 ave 2.78986e+06 max 2.78986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789862 Ave neighs/atom = 1394.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15253362486, Press = 185.682363836066 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -64990.772 -64990.772 -65057.562 -65057.562 258.48672 258.48672 51943.129 51943.129 -2661.0596 -2661.0596 345000 -64991.232 -64991.232 -65057.373 -65057.373 255.97221 255.97221 51927.223 51927.223 2215.9288 2215.9288 Loop time of 11.0817 on 1 procs for 1000 steps with 2000 atoms Performance: 7.797 ns/day, 3.078 hours/ns, 90.239 timesteps/s, 180.477 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060088 | 0.060088 | 0.060088 | 0.0 | 0.54 Output | 5.4803e-05 | 5.4803e-05 | 5.4803e-05 | 0.0 | 0.00 Modify | 0.068931 | 0.068931 | 0.068931 | 0.0 | 0.62 Other | | 0.01785 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79239e+06 ave 2.79239e+06 max 2.79239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792386 Ave neighs/atom = 1396.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153172477228, Press = 189.678118688518 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -64991.232 -64991.232 -65057.373 -65057.373 255.97221 255.97221 51927.223 51927.223 2215.9288 2215.9288 346000 -64991.737 -64991.737 -65057.117 -65057.117 253.02845 253.02845 51903.896 51903.896 9590.8944 9590.8944 Loop time of 11.0702 on 1 procs for 1000 steps with 2000 atoms Performance: 7.805 ns/day, 3.075 hours/ns, 90.332 timesteps/s, 180.665 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060758 | 0.060758 | 0.060758 | 0.0 | 0.55 Output | 4.1157e-05 | 4.1157e-05 | 4.1157e-05 | 0.0 | 0.00 Modify | 0.069519 | 0.069519 | 0.069519 | 0.0 | 0.63 Other | | 0.01814 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79321e+06 ave 2.79321e+06 max 2.79321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793208 Ave neighs/atom = 1396.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151855236314, Press = 195.137516882829 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -64991.737 -64991.737 -65057.117 -65057.117 253.02845 253.02845 51903.896 51903.896 9590.8944 9590.8944 347000 -64993.134 -64993.134 -65058.505 -65058.505 252.98957 252.98957 51867.117 51867.117 21110.401 21110.401 Loop time of 11.1673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.737 ns/day, 3.102 hours/ns, 89.547 timesteps/s, 179.094 katom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.038 | 11.038 | 11.038 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054326 | 0.054326 | 0.054326 | 0.0 | 0.49 Output | 3.6128e-05 | 3.6128e-05 | 3.6128e-05 | 0.0 | 0.00 Modify | 0.062442 | 0.062442 | 0.062442 | 0.0 | 0.56 Other | | 0.01267 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79447e+06 ave 2.79447e+06 max 2.79447e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794466 Ave neighs/atom = 1397.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152350240635, Press = 194.236928028647 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -64993.134 -64993.134 -65058.505 -65058.505 252.98957 252.98957 51867.117 51867.117 21110.401 21110.401 348000 -64990.365 -64990.365 -65055.633 -65055.633 252.59427 252.59427 51885.157 51885.157 15910.159 15910.159 Loop time of 11.0606 on 1 procs for 1000 steps with 2000 atoms Performance: 7.812 ns/day, 3.072 hours/ns, 90.411 timesteps/s, 180.823 katom-step/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 | 10.935 | 10.935 | 10.935 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053281 | 0.053281 | 0.053281 | 0.0 | 0.48 Output | 3.4113e-05 | 3.4113e-05 | 3.4113e-05 | 0.0 | 0.00 Modify | 0.060518 | 0.060518 | 0.060518 | 0.0 | 0.55 Other | | 0.0114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79597e+06 ave 2.79597e+06 max 2.79597e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795972 Ave neighs/atom = 1397.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151872100936, Press = 194.030028366565 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -64990.365 -64990.365 -65055.633 -65055.633 252.59427 252.59427 51885.157 51885.157 15910.159 15910.159 349000 -64991.426 -64991.426 -65056.297 -65056.297 251.05583 251.05583 51903.817 51903.817 9894.5774 9894.5774 Loop time of 11.1134 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.981 timesteps/s, 179.963 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 | 10.969 | 10.969 | 10.969 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060346 | 0.060346 | 0.060346 | 0.0 | 0.54 Output | 3.8512e-05 | 3.8512e-05 | 3.8512e-05 | 0.0 | 0.00 Modify | 0.067296 | 0.067296 | 0.067296 | 0.0 | 0.61 Other | | 0.01676 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79522e+06 ave 2.79522e+06 max 2.79522e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795222 Ave neighs/atom = 1397.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151622511004, Press = 200.53907280408 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -64991.426 -64991.426 -65056.297 -65056.297 251.05583 251.05583 51903.817 51903.817 9894.5774 9894.5774 350000 -64993.11 -64993.11 -65058.815 -65058.815 254.28563 254.28563 51914.094 51914.094 6276.6335 6276.6335 Loop time of 11.4218 on 1 procs for 1000 steps with 2000 atoms Performance: 7.565 ns/day, 3.173 hours/ns, 87.552 timesteps/s, 175.104 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.268 | 11.268 | 11.268 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062966 | 0.062966 | 0.062966 | 0.0 | 0.55 Output | 6.2537e-05 | 6.2537e-05 | 6.2537e-05 | 0.0 | 0.00 Modify | 0.071212 | 0.071212 | 0.071212 | 0.0 | 0.62 Other | | 0.01925 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79435e+06 ave 2.79435e+06 max 2.79435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794346 Ave neighs/atom = 1397.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152289948845, Press = 204.788335598611 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -64993.11 -64993.11 -65058.815 -65058.815 254.28563 254.28563 51914.094 51914.094 6276.6335 6276.6335 351000 -64990.817 -64990.817 -65056.709 -65056.709 255.01224 255.01224 51903.745 51903.745 9656.0696 9656.0696 Loop time of 11.3327 on 1 procs for 1000 steps with 2000 atoms Performance: 7.624 ns/day, 3.148 hours/ns, 88.240 timesteps/s, 176.480 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.174 | 11.174 | 11.174 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065215 | 0.065215 | 0.065215 | 0.0 | 0.58 Output | 3.8372e-05 | 3.8372e-05 | 3.8372e-05 | 0.0 | 0.00 Modify | 0.072179 | 0.072179 | 0.072179 | 0.0 | 0.64 Other | | 0.02078 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79387e+06 ave 2.79387e+06 max 2.79387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793870 Ave neighs/atom = 1396.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152643242744, Press = 200.397328688488 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 351000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -64990.817 -64990.817 -65056.709 -65056.709 255.01224 255.01224 51903.745 51903.745 9656.0696 9656.0696 352000 -64991.854 -64991.854 -65058.335 -65058.335 257.28777 257.28777 51931.8 51931.8 786.24619 786.24619 Loop time of 11.1965 on 1 procs for 1000 steps with 2000 atoms Performance: 7.717 ns/day, 3.110 hours/ns, 89.314 timesteps/s, 178.628 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063219 | 0.063219 | 0.063219 | 0.0 | 0.56 Output | 3.742e-05 | 3.742e-05 | 3.742e-05 | 0.0 | 0.00 Modify | 0.071157 | 0.071157 | 0.071157 | 0.0 | 0.64 Other | | 0.01983 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79415e+06 ave 2.79415e+06 max 2.79415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794150 Ave neighs/atom = 1397.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151720649926, Press = 200.946831535143 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 352000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -64991.854 -64991.854 -65058.335 -65058.335 257.28777 257.28777 51931.8 51931.8 786.24619 786.24619 353000 -64995.47 -64995.47 -65059.041 -65059.041 246.02877 246.02877 51939.013 51939.013 -1861.8609 -1861.8609 Loop time of 11.1045 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.085 hours/ns, 90.054 timesteps/s, 180.108 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.954 | 10.954 | 10.954 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061406 | 0.061406 | 0.061406 | 0.0 | 0.55 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.070019 | 0.070019 | 0.070019 | 0.0 | 0.63 Other | | 0.01895 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792804 Ave neighs/atom = 1396.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150994065274, Press = 206.600907143552 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 353000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -64995.47 -64995.47 -65059.041 -65059.041 246.02877 246.02877 51939.013 51939.013 -1861.8609 -1861.8609 354000 -64993.513 -64993.513 -65058.221 -65058.221 250.4294 250.4294 51964.727 51964.727 -9517.0467 -9517.0467 Loop time of 11.4627 on 1 procs for 1000 steps with 2000 atoms Performance: 7.538 ns/day, 3.184 hours/ns, 87.240 timesteps/s, 174.479 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062911 | 0.062911 | 0.062911 | 0.0 | 0.55 Output | 3.8442e-05 | 3.8442e-05 | 3.8442e-05 | 0.0 | 0.00 Modify | 0.071855 | 0.071855 | 0.071855 | 0.0 | 0.63 Other | | 0.0189 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79269e+06 ave 2.79269e+06 max 2.79269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792692 Ave neighs/atom = 1396.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151271344764, Press = 201.860272220314 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 354000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -64993.513 -64993.513 -65058.221 -65058.221 250.4294 250.4294 51964.727 51964.727 -9517.0467 -9517.0467 355000 -64989.519 -64989.519 -65054.293 -65054.293 250.68131 250.68131 52011.652 52011.652 -23315.649 -23315.649 Loop time of 11.4852 on 1 procs for 1000 steps with 2000 atoms Performance: 7.523 ns/day, 3.190 hours/ns, 87.069 timesteps/s, 174.137 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.325 | 11.325 | 11.325 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065169 | 0.065169 | 0.065169 | 0.0 | 0.57 Output | 6.1796e-05 | 6.1796e-05 | 6.1796e-05 | 0.0 | 0.00 Modify | 0.074149 | 0.074149 | 0.074149 | 0.0 | 0.65 Other | | 0.02038 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79136e+06 ave 2.79136e+06 max 2.79136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791360 Ave neighs/atom = 1395.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149990371093, Press = 190.03567633511 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 355000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -64989.519 -64989.519 -65054.293 -65054.293 250.68131 250.68131 52011.652 52011.652 -23315.649 -23315.649 356000 -64995.713 -64995.713 -65058.812 -65058.812 244.19988 244.19988 51950.676 51950.676 -5270.6286 -5270.6286 Loop time of 11.4131 on 1 procs for 1000 steps with 2000 atoms Performance: 7.570 ns/day, 3.170 hours/ns, 87.619 timesteps/s, 175.238 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.251 | 11.251 | 11.251 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067147 | 0.067147 | 0.067147 | 0.0 | 0.59 Output | 4.239e-05 | 4.239e-05 | 4.239e-05 | 0.0 | 0.00 Modify | 0.073268 | 0.073268 | 0.073268 | 0.0 | 0.64 Other | | 0.02154 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78873e+06 ave 2.78873e+06 max 2.78873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788732 Ave neighs/atom = 1394.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149921951604, Press = 189.69588643776 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 356000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -64995.713 -64995.713 -65058.812 -65058.812 244.19988 244.19988 51950.676 51950.676 -5270.6286 -5270.6286 357000 -64990.127 -64990.127 -65056.449 -65056.449 256.67411 256.67411 51955.472 51955.472 -6269.031 -6269.031 Loop time of 11.301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.488 timesteps/s, 176.976 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.144 | 11.144 | 11.144 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064822 | 0.064822 | 0.064822 | 0.0 | 0.57 Output | 3.9373e-05 | 3.9373e-05 | 3.9373e-05 | 0.0 | 0.00 Modify | 0.072106 | 0.072106 | 0.072106 | 0.0 | 0.64 Other | | 0.02041 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79206e+06 ave 2.79206e+06 max 2.79206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792056 Ave neighs/atom = 1396.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149480870682, Press = 197.20455198538 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 357000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -64990.127 -64990.127 -65056.449 -65056.449 256.67411 256.67411 51955.472 51955.472 -6269.031 -6269.031 358000 -64991.686 -64991.686 -65057.741 -65057.741 255.63697 255.63697 51955.99 51955.99 -6803.0042 -6803.0042 Loop time of 11.2199 on 1 procs for 1000 steps with 2000 atoms Performance: 7.701 ns/day, 3.117 hours/ns, 89.127 timesteps/s, 178.254 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.06 | 11.06 | 11.06 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065743 | 0.065743 | 0.065743 | 0.0 | 0.59 Output | 3.7751e-05 | 3.7751e-05 | 3.7751e-05 | 0.0 | 0.00 Modify | 0.072972 | 0.072972 | 0.072972 | 0.0 | 0.65 Other | | 0.02087 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79197e+06 ave 2.79197e+06 max 2.79197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791966 Ave neighs/atom = 1395.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150692687563, Press = 195.587739418585 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 358000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -64991.686 -64991.686 -65057.741 -65057.741 255.63697 255.63697 51955.99 51955.99 -6803.0042 -6803.0042 359000 -64989.883 -64989.883 -65055.603 -65055.603 254.34219 254.34219 51930.42 51930.42 1605.5731 1605.5731 Loop time of 11.1645 on 1 procs for 1000 steps with 2000 atoms Performance: 7.739 ns/day, 3.101 hours/ns, 89.569 timesteps/s, 179.139 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.009 | 11.009 | 11.009 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064054 | 0.064054 | 0.064054 | 0.0 | 0.57 Output | 5.6476e-05 | 5.6476e-05 | 5.6476e-05 | 0.0 | 0.00 Modify | 0.071307 | 0.071307 | 0.071307 | 0.0 | 0.64 Other | | 0.02023 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79166e+06 ave 2.79166e+06 max 2.79166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791662 Ave neighs/atom = 1395.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15002614939, Press = 192.52606833657 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 359000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -64989.883 -64989.883 -65055.603 -65055.603 254.34219 254.34219 51930.42 51930.42 1605.5731 1605.5731 360000 -64991.987 -64991.987 -65057.87 -65057.87 254.97298 254.97298 51922.16 51922.16 3955.1046 3955.1046 Loop time of 11.3425 on 1 procs for 1000 steps with 2000 atoms Performance: 7.617 ns/day, 3.151 hours/ns, 88.164 timesteps/s, 176.328 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.181 | 11.181 | 11.181 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066157 | 0.066157 | 0.066157 | 0.0 | 0.58 Output | 3.8793e-05 | 3.8793e-05 | 3.8793e-05 | 0.0 | 0.00 Modify | 0.073687 | 0.073687 | 0.073687 | 0.0 | 0.65 Other | | 0.02141 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79298e+06 ave 2.79298e+06 max 2.79298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792980 Ave neighs/atom = 1396.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149204678115, Press = 188.035532972522 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 360000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -64991.987 -64991.987 -65057.87 -65057.87 254.97298 254.97298 51922.16 51922.16 3955.1046 3955.1046 361000 -64992.028 -64992.028 -65055.966 -65055.966 247.4461 247.4461 51921.935 51921.935 4118.2925 4118.2925 Loop time of 11.2728 on 1 procs for 1000 steps with 2000 atoms Performance: 7.664 ns/day, 3.131 hours/ns, 88.709 timesteps/s, 177.418 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065117 | 0.065117 | 0.065117 | 0.0 | 0.58 Output | 5.1266e-05 | 5.1266e-05 | 5.1266e-05 | 0.0 | 0.00 Modify | 0.071866 | 0.071866 | 0.071866 | 0.0 | 0.64 Other | | 0.0205 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79359e+06 ave 2.79359e+06 max 2.79359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793592 Ave neighs/atom = 1396.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149619185742, Press = 177.78883337313 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 361000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -64992.028 -64992.028 -65055.966 -65055.966 247.4461 247.4461 51921.935 51921.935 4118.2925 4118.2925 362000 -64990.754 -64990.754 -65056.104 -65056.104 252.90851 252.90851 51928.424 51928.424 2224.4081 2224.4081 Loop time of 11.3976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.581 ns/day, 3.166 hours/ns, 87.738 timesteps/s, 175.476 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.235 | 11.235 | 11.235 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067033 | 0.067033 | 0.067033 | 0.0 | 0.59 Output | 4.4644e-05 | 4.4644e-05 | 4.4644e-05 | 0.0 | 0.00 Modify | 0.074228 | 0.074228 | 0.074228 | 0.0 | 0.65 Other | | 0.02104 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79335e+06 ave 2.79335e+06 max 2.79335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793350 Ave neighs/atom = 1396.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150064386544, Press = 178.549915677913 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 362000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -64990.754 -64990.754 -65056.104 -65056.104 252.90851 252.90851 51928.424 51928.424 2224.4081 2224.4081 363000 -64993.012 -64993.012 -65056.869 -65056.869 247.13359 247.13359 51872.255 51872.255 19636.069 19636.069 Loop time of 11.4058 on 1 procs for 1000 steps with 2000 atoms Performance: 7.575 ns/day, 3.168 hours/ns, 87.674 timesteps/s, 175.349 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067533 | 0.067533 | 0.067533 | 0.0 | 0.59 Output | 3.8442e-05 | 3.8442e-05 | 3.8442e-05 | 0.0 | 0.00 Modify | 0.07386 | 0.07386 | 0.07386 | 0.0 | 0.65 Other | | 0.02125 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7931e+06 ave 2.7931e+06 max 2.7931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793098 Ave neighs/atom = 1396.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148807433845, Press = 175.995724508611 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 363000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -64993.012 -64993.012 -65056.869 -65056.869 247.13359 247.13359 51872.255 51872.255 19636.069 19636.069 364000 -64990.957 -64990.957 -65055.842 -65055.842 251.11082 251.11082 51885.573 51885.573 15784.139 15784.139 Loop time of 11.4949 on 1 procs for 1000 steps with 2000 atoms Performance: 7.516 ns/day, 3.193 hours/ns, 86.995 timesteps/s, 173.990 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.337 | 11.337 | 11.337 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064428 | 0.064428 | 0.064428 | 0.0 | 0.56 Output | 4.3141e-05 | 4.3141e-05 | 4.3141e-05 | 0.0 | 0.00 Modify | 0.07337 | 0.07337 | 0.07337 | 0.0 | 0.64 Other | | 0.01993 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79594e+06 ave 2.79594e+06 max 2.79594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795940 Ave neighs/atom = 1397.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148075977538, Press = 189.203750966128 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 364000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -64990.957 -64990.957 -65055.842 -65055.842 251.11082 251.11082 51885.573 51885.573 15784.139 15784.139 365000 -64994.662 -64994.662 -65058.553 -65058.553 247.26643 247.26643 51924.418 51924.418 2900.4034 2900.4034 Loop time of 11.4211 on 1 procs for 1000 steps with 2000 atoms Performance: 7.565 ns/day, 3.173 hours/ns, 87.557 timesteps/s, 175.114 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.269 | 11.269 | 11.269 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061402 | 0.061402 | 0.061402 | 0.0 | 0.54 Output | 3.8191e-05 | 3.8191e-05 | 3.8191e-05 | 0.0 | 0.00 Modify | 0.071979 | 0.071979 | 0.071979 | 0.0 | 0.63 Other | | 0.01823 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79526e+06 ave 2.79526e+06 max 2.79526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795262 Ave neighs/atom = 1397.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148874634065, Press = 197.190068368067 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 365000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -64994.662 -64994.662 -65058.553 -65058.553 247.26643 247.26643 51924.418 51924.418 2900.4034 2900.4034 366000 -64992.367 -64992.367 -65058.304 -65058.304 255.18059 255.18059 51933.587 51933.587 383.64994 383.64994 Loop time of 11.6909 on 1 procs for 1000 steps with 2000 atoms Performance: 7.390 ns/day, 3.247 hours/ns, 85.536 timesteps/s, 171.073 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.531 | 11.531 | 11.531 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065603 | 0.065603 | 0.065603 | 0.0 | 0.56 Output | 5.302e-05 | 5.302e-05 | 5.302e-05 | 0.0 | 0.00 Modify | 0.074899 | 0.074899 | 0.074899 | 0.0 | 0.64 Other | | 0.01943 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79327e+06 ave 2.79327e+06 max 2.79327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793272 Ave neighs/atom = 1396.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150463766249, Press = 194.418192331063 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 366000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -64992.367 -64992.367 -65058.304 -65058.304 255.18059 255.18059 51933.587 51933.587 383.64994 383.64994 367000 -64990.071 -64990.071 -65056.212 -65056.212 255.97262 255.97262 51946.181 51946.181 -3425.068 -3425.068 Loop time of 11.2813 on 1 procs for 1000 steps with 2000 atoms Performance: 7.659 ns/day, 3.134 hours/ns, 88.643 timesteps/s, 177.285 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.126 | 11.126 | 11.126 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062796 | 0.062796 | 0.062796 | 0.0 | 0.56 Output | 4.4904e-05 | 4.4904e-05 | 4.4904e-05 | 0.0 | 0.00 Modify | 0.072631 | 0.072631 | 0.072631 | 0.0 | 0.64 Other | | 0.01929 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79274e+06 ave 2.79274e+06 max 2.79274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792744 Ave neighs/atom = 1396.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150775810862, Press = 196.160695629177 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 367000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -64990.071 -64990.071 -65056.212 -65056.212 255.97262 255.97262 51946.181 51946.181 -3425.068 -3425.068 368000 -64992.8 -64992.8 -65058.153 -65058.153 252.92109 252.92109 51960.551 51960.551 -8079.4815 -8079.4815 Loop time of 11.2559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.676 ns/day, 3.127 hours/ns, 88.842 timesteps/s, 177.684 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.107 | 11.107 | 11.107 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060314 | 0.060314 | 0.060314 | 0.0 | 0.54 Output | 3.8401e-05 | 3.8401e-05 | 3.8401e-05 | 0.0 | 0.00 Modify | 0.07107 | 0.07107 | 0.07107 | 0.0 | 0.63 Other | | 0.01789 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792328 Ave neighs/atom = 1396.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151356260495, Press = 196.100830939062 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 368000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -64992.8 -64992.8 -65058.153 -65058.153 252.92109 252.92109 51960.551 51960.551 -8079.4815 -8079.4815 369000 -64990.892 -64990.892 -65056.723 -65056.723 254.77401 254.77401 51956.672 51956.672 -6740.9872 -6740.9872 Loop time of 11.3285 on 1 procs for 1000 steps with 2000 atoms Performance: 7.627 ns/day, 3.147 hours/ns, 88.273 timesteps/s, 176.546 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.171 | 11.171 | 11.171 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064279 | 0.064279 | 0.064279 | 0.0 | 0.57 Output | 4.6767e-05 | 4.6767e-05 | 4.6767e-05 | 0.0 | 0.00 Modify | 0.07263 | 0.07263 | 0.07263 | 0.0 | 0.64 Other | | 0.02059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79143e+06 ave 2.79143e+06 max 2.79143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791434 Ave neighs/atom = 1395.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151292680554, Press = 190.454806884256 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 369000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -64990.892 -64990.892 -65056.723 -65056.723 254.77401 254.77401 51956.672 51956.672 -6740.9872 -6740.9872 370000 -64992.996 -64992.996 -65058.235 -65058.235 252.48125 252.48125 51983.708 51983.708 -15368.448 -15368.448 Loop time of 11.5144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.848 timesteps/s, 173.695 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.36 | 11.36 | 11.36 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062902 | 0.062902 | 0.062902 | 0.0 | 0.55 Output | 3.8993e-05 | 3.8993e-05 | 3.8993e-05 | 0.0 | 0.00 Modify | 0.072796 | 0.072796 | 0.072796 | 0.0 | 0.63 Other | | 0.01897 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79177e+06 ave 2.79177e+06 max 2.79177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791766 Ave neighs/atom = 1395.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151491270103, Press = 191.451257215542 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 370000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -64992.996 -64992.996 -65058.235 -65058.235 252.48125 252.48125 51983.708 51983.708 -15368.448 -15368.448 371000 -64992.599 -64992.599 -65057.858 -65057.858 252.55952 252.55952 51946.449 51946.449 -3502.2954 -3502.2954 Loop time of 12.0949 on 1 procs for 1000 steps with 2000 atoms Performance: 7.144 ns/day, 3.360 hours/ns, 82.680 timesteps/s, 165.360 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.93 | 11.93 | 11.93 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067402 | 0.067402 | 0.067402 | 0.0 | 0.56 Output | 5.2449e-05 | 5.2449e-05 | 5.2449e-05 | 0.0 | 0.00 Modify | 0.075937 | 0.075937 | 0.075937 | 0.0 | 0.63 Other | | 0.02124 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79052e+06 ave 2.79052e+06 max 2.79052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790518 Ave neighs/atom = 1395.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151242606498, Press = 193.590579365368 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 371000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -64992.599 -64992.599 -65057.858 -65057.858 252.55952 252.55952 51946.449 51946.449 -3502.2954 -3502.2954 372000 -64987.839 -64987.839 -65054.745 -65054.745 258.93262 258.93262 51965.085 51965.085 -8902.2269 -8902.2269 Loop time of 11.3399 on 1 procs for 1000 steps with 2000 atoms Performance: 7.619 ns/day, 3.150 hours/ns, 88.184 timesteps/s, 176.368 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06456 | 0.06456 | 0.06456 | 0.0 | 0.57 Output | 4.4003e-05 | 4.4003e-05 | 4.4003e-05 | 0.0 | 0.00 Modify | 0.07192 | 0.07192 | 0.07192 | 0.0 | 0.63 Other | | 0.02035 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7921e+06 ave 2.7921e+06 max 2.7921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792102 Ave neighs/atom = 1396.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150034807202, Press = 193.97769620364 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 372000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -64987.839 -64987.839 -65054.745 -65054.745 258.93262 258.93262 51965.085 51965.085 -8902.2269 -8902.2269 373000 -64994.358 -64994.358 -65058.985 -65058.985 250.11353 250.11353 51939.904 51939.904 -1821.6787 -1821.6787 Loop time of 11.3672 on 1 procs for 1000 steps with 2000 atoms Performance: 7.601 ns/day, 3.158 hours/ns, 87.972 timesteps/s, 175.945 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.213 | 11.213 | 11.213 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063076 | 0.063076 | 0.063076 | 0.0 | 0.55 Output | 3.6969e-05 | 3.6969e-05 | 3.6969e-05 | 0.0 | 0.00 Modify | 0.071734 | 0.071734 | 0.071734 | 0.0 | 0.63 Other | | 0.01895 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79122e+06 ave 2.79122e+06 max 2.79122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791222 Ave neighs/atom = 1395.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148426657849, Press = 193.897255245269 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 373000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -64994.358 -64994.358 -65058.985 -65058.985 250.11353 250.11353 51939.904 51939.904 -1821.6787 -1821.6787 374000 -64989.206 -64989.206 -65055.959 -65055.959 258.34049 258.34049 51920.899 51920.899 4563.8371 4563.8371 Loop time of 11.2309 on 1 procs for 1000 steps with 2000 atoms Performance: 7.693 ns/day, 3.120 hours/ns, 89.040 timesteps/s, 178.079 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.076 | 11.076 | 11.076 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062849 | 0.062849 | 0.062849 | 0.0 | 0.56 Output | 3.6718e-05 | 3.6718e-05 | 3.6718e-05 | 0.0 | 0.00 Modify | 0.071819 | 0.071819 | 0.071819 | 0.0 | 0.64 Other | | 0.0198 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79247e+06 ave 2.79247e+06 max 2.79247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792468 Ave neighs/atom = 1396.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148022359811, Press = 192.812473472455 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 374000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -64989.206 -64989.206 -65055.959 -65055.959 258.34049 258.34049 51920.899 51920.899 4563.8371 4563.8371 375000 -64988.658 -64988.658 -65056.953 -65056.953 264.30977 264.30977 51923.91 51923.91 3510.0363 3510.0363 Loop time of 11.3422 on 1 procs for 1000 steps with 2000 atoms Performance: 7.618 ns/day, 3.151 hours/ns, 88.167 timesteps/s, 176.333 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063707 | 0.063707 | 0.063707 | 0.0 | 0.56 Output | 3.8642e-05 | 3.8642e-05 | 3.8642e-05 | 0.0 | 0.00 Modify | 0.07251 | 0.07251 | 0.07251 | 0.0 | 0.64 Other | | 0.02012 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79348e+06 ave 2.79348e+06 max 2.79348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793478 Ave neighs/atom = 1396.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14810501678, Press = 183.591139045314 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 375000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -64988.658 -64988.658 -65056.953 -65056.953 264.30977 264.30977 51923.91 51923.91 3510.0363 3510.0363 376000 -64991.155 -64991.155 -65058.005 -65058.005 258.71791 258.71791 51899.319 51899.319 11235.664 11235.664 Loop time of 11.4029 on 1 procs for 1000 steps with 2000 atoms Performance: 7.577 ns/day, 3.167 hours/ns, 87.697 timesteps/s, 175.395 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.247 | 11.247 | 11.247 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063375 | 0.063375 | 0.063375 | 0.0 | 0.56 Output | 5.2678e-05 | 5.2678e-05 | 5.2678e-05 | 0.0 | 0.00 Modify | 0.072563 | 0.072563 | 0.072563 | 0.0 | 0.64 Other | | 0.01994 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79331e+06 ave 2.79331e+06 max 2.79331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793306 Ave neighs/atom = 1396.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148091146587, Press = 188.654703345639 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 376000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -64991.155 -64991.155 -65058.005 -65058.005 258.71791 258.71791 51899.319 51899.319 11235.664 11235.664 377000 -64992.113 -64992.113 -65058.975 -65058.975 258.76131 258.76131 51859.1 51859.1 23536.94 23536.94 Loop time of 11.4613 on 1 procs for 1000 steps with 2000 atoms Performance: 7.538 ns/day, 3.184 hours/ns, 87.250 timesteps/s, 174.500 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.311 | 11.311 | 11.311 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060978 | 0.060978 | 0.060978 | 0.0 | 0.53 Output | 3.8272e-05 | 3.8272e-05 | 3.8272e-05 | 0.0 | 0.00 Modify | 0.071595 | 0.071595 | 0.071595 | 0.0 | 0.62 Other | | 0.0176 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79456e+06 ave 2.79456e+06 max 2.79456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794562 Ave neighs/atom = 1397.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147564680327, Press = 189.072873404144 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 377000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -64992.113 -64992.113 -65058.975 -65058.975 258.76131 258.76131 51859.1 51859.1 23536.94 23536.94 378000 -64992.26 -64992.26 -65056.835 -65056.835 249.91193 249.91193 51859.361 51859.361 23758.661 23758.661 Loop time of 11.6372 on 1 procs for 1000 steps with 2000 atoms Performance: 7.424 ns/day, 3.233 hours/ns, 85.931 timesteps/s, 171.862 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06347 | 0.06347 | 0.06347 | 0.0 | 0.55 Output | 3.6328e-05 | 3.6328e-05 | 3.6328e-05 | 0.0 | 0.00 Modify | 0.07395 | 0.07395 | 0.07395 | 0.0 | 0.64 Other | | 0.02 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79652e+06 ave 2.79652e+06 max 2.79652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796524 Ave neighs/atom = 1398.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14731068262, Press = 184.255041374489 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 378000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -64992.26 -64992.26 -65056.835 -65056.835 249.91193 249.91193 51859.361 51859.361 23758.661 23758.661 379000 -64991.414 -64991.414 -65055.51 -65055.51 248.05958 248.05958 51906.894 51906.894 9160.7046 9160.7046 Loop time of 11.173 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.104 hours/ns, 89.502 timesteps/s, 179.004 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05999 | 0.05999 | 0.05999 | 0.0 | 0.54 Output | 3.8291e-05 | 3.8291e-05 | 3.8291e-05 | 0.0 | 0.00 Modify | 0.07026 | 0.07026 | 0.07026 | 0.0 | 0.63 Other | | 0.01792 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79643e+06 ave 2.79643e+06 max 2.79643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796430 Ave neighs/atom = 1398.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146985932059, Press = 183.754010424521 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 379000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 379000 -64991.414 -64991.414 -65055.51 -65055.51 248.05958 248.05958 51906.894 51906.894 9160.7046 9160.7046 380000 -64993.639 -64993.639 -65059.872 -65059.872 256.33166 256.33166 51923.58 51923.58 2966.7101 2966.7101 Loop time of 11.5652 on 1 procs for 1000 steps with 2000 atoms Performance: 7.471 ns/day, 3.213 hours/ns, 86.466 timesteps/s, 172.932 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.415 | 11.415 | 11.415 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061045 | 0.061045 | 0.061045 | 0.0 | 0.53 Output | 3.8973e-05 | 3.8973e-05 | 3.8973e-05 | 0.0 | 0.00 Modify | 0.071541 | 0.071541 | 0.071541 | 0.0 | 0.62 Other | | 0.01767 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79412e+06 ave 2.79412e+06 max 2.79412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794116 Ave neighs/atom = 1397.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147220864741, Press = 188.149738891587 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 380000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 380000 -64993.639 -64993.639 -65059.872 -65059.872 256.33166 256.33166 51923.58 51923.58 2966.7101 2966.7101 381000 -64989.669 -64989.669 -65054.793 -65054.793 252.03715 252.03715 51938.66 51938.66 -981.39209 -981.39209 Loop time of 11.4237 on 1 procs for 1000 steps with 2000 atoms Performance: 7.563 ns/day, 3.173 hours/ns, 87.538 timesteps/s, 175.075 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05958 | 0.05958 | 0.05958 | 0.0 | 0.52 Output | 3.7731e-05 | 3.7731e-05 | 3.7731e-05 | 0.0 | 0.00 Modify | 0.071099 | 0.071099 | 0.071099 | 0.0 | 0.62 Other | | 0.01842 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79343e+06 ave 2.79343e+06 max 2.79343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793426 Ave neighs/atom = 1396.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149102799203, Press = 187.577168580102 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 381000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 381000 -64989.669 -64989.669 -65054.793 -65054.793 252.03715 252.03715 51938.66 51938.66 -981.39209 -981.39209 382000 -64990.785 -64990.785 -65056.168 -65056.168 253.03761 253.03761 51975.236 51975.236 -12316.636 -12316.636 Loop time of 11.5032 on 1 procs for 1000 steps with 2000 atoms Performance: 7.511 ns/day, 3.195 hours/ns, 86.933 timesteps/s, 173.865 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062711 | 0.062711 | 0.062711 | 0.0 | 0.55 Output | 5.1857e-05 | 5.1857e-05 | 5.1857e-05 | 0.0 | 0.00 Modify | 0.07246 | 0.07246 | 0.07246 | 0.0 | 0.63 Other | | 0.01937 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79258e+06 ave 2.79258e+06 max 2.79258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792580 Ave neighs/atom = 1396.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149925702838, Press = 183.887763680961 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 382000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 382000 -64990.785 -64990.785 -65056.168 -65056.168 253.03761 253.03761 51975.236 51975.236 -12316.636 -12316.636 383000 -64994.1 -64994.1 -65059.244 -65059.244 252.11265 252.11265 51956.351 51956.351 -7384.1383 -7384.1383 Loop time of 11.5446 on 1 procs for 1000 steps with 2000 atoms Performance: 7.484 ns/day, 3.207 hours/ns, 86.621 timesteps/s, 173.242 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.39 | 11.39 | 11.39 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062328 | 0.062328 | 0.062328 | 0.0 | 0.54 Output | 3.7611e-05 | 3.7611e-05 | 3.7611e-05 | 0.0 | 0.00 Modify | 0.072731 | 0.072731 | 0.072731 | 0.0 | 0.63 Other | | 0.01953 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79067e+06 ave 2.79067e+06 max 2.79067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790670 Ave neighs/atom = 1395.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150268082248, Press = 190.640604586358 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 383000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 383000 -64994.1 -64994.1 -65059.244 -65059.244 252.11265 252.11265 51956.351 51956.351 -7384.1383 -7384.1383 384000 -64992.576 -64992.576 -65058.446 -65058.446 254.9217 254.9217 51952.976 51952.976 -5790.4251 -5790.4251 Loop time of 11.2787 on 1 procs for 1000 steps with 2000 atoms Performance: 7.660 ns/day, 3.133 hours/ns, 88.663 timesteps/s, 177.325 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.126 | 11.126 | 11.126 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062537 | 0.062537 | 0.062537 | 0.0 | 0.55 Output | 4.1097e-05 | 4.1097e-05 | 4.1097e-05 | 0.0 | 0.00 Modify | 0.070865 | 0.070865 | 0.070865 | 0.0 | 0.63 Other | | 0.0192 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79156e+06 ave 2.79156e+06 max 2.79156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791562 Ave neighs/atom = 1395.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150110034113, Press = 186.268143893242 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 384000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 384000 -64992.576 -64992.576 -65058.446 -65058.446 254.9217 254.9217 51952.976 51952.976 -5790.4251 -5790.4251 385000 -64992.099 -64992.099 -65057.495 -65057.495 253.09176 253.09176 51982.209 51982.209 -15117.733 -15117.733 Loop time of 11.1285 on 1 procs for 1000 steps with 2000 atoms Performance: 7.764 ns/day, 3.091 hours/ns, 89.859 timesteps/s, 179.718 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.982 | 10.982 | 10.982 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059591 | 0.059591 | 0.059591 | 0.0 | 0.54 Output | 3.6198e-05 | 3.6198e-05 | 3.6198e-05 | 0.0 | 0.00 Modify | 0.068838 | 0.068838 | 0.068838 | 0.0 | 0.62 Other | | 0.01765 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79178e+06 ave 2.79178e+06 max 2.79178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791782 Ave neighs/atom = 1395.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150997829162, Press = 188.249594366823 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 385000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 385000 -64992.099 -64992.099 -65057.495 -65057.495 253.09176 253.09176 51982.209 51982.209 -15117.733 -15117.733 386000 -64991.039 -64991.039 -65054.855 -65054.855 246.97297 246.97297 51976.729 51976.729 -12630.423 -12630.423 Loop time of 11.1558 on 1 procs for 1000 steps with 2000 atoms Performance: 7.745 ns/day, 3.099 hours/ns, 89.639 timesteps/s, 179.279 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.01 | 11.01 | 11.01 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059036 | 0.059036 | 0.059036 | 0.0 | 0.53 Output | 3.738e-05 | 3.738e-05 | 3.738e-05 | 0.0 | 0.00 Modify | 0.069317 | 0.069317 | 0.069317 | 0.0 | 0.62 Other | | 0.01751 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7905e+06 ave 2.7905e+06 max 2.7905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790498 Ave neighs/atom = 1395.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152029832464, Press = 177.653284949599 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 386000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 386000 -64991.039 -64991.039 -65054.855 -65054.855 246.97297 246.97297 51976.729 51976.729 -12630.423 -12630.423 387000 -64990.92 -64990.92 -65056.519 -65056.519 253.87145 253.87145 51949.222 51949.222 -4524.0313 -4524.0313 Loop time of 11.3642 on 1 procs for 1000 steps with 2000 atoms Performance: 7.603 ns/day, 3.157 hours/ns, 87.995 timesteps/s, 175.991 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061888 | 0.061888 | 0.061888 | 0.0 | 0.54 Output | 5.9791e-05 | 5.9791e-05 | 5.9791e-05 | 0.0 | 0.00 Modify | 0.072062 | 0.072062 | 0.072062 | 0.0 | 0.63 Other | | 0.01929 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79072e+06 ave 2.79072e+06 max 2.79072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790718 Ave neighs/atom = 1395.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151988843294, Press = 167.940774268302 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 387000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 387000 -64990.92 -64990.92 -65056.519 -65056.519 253.87145 253.87145 51949.222 51949.222 -4524.0313 -4524.0313 388000 -64991.946 -64991.946 -65057.06 -65057.06 251.99633 251.99633 51942.009 51942.009 -2244.9946 -2244.9946 Loop time of 11.184 on 1 procs for 1000 steps with 2000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.413 timesteps/s, 178.826 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059614 | 0.059614 | 0.059614 | 0.0 | 0.53 Output | 3.704e-05 | 3.704e-05 | 3.704e-05 | 0.0 | 0.00 Modify | 0.06946 | 0.06946 | 0.06946 | 0.0 | 0.62 Other | | 0.01777 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79211e+06 ave 2.79211e+06 max 2.79211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792108 Ave neighs/atom = 1396.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152144333973, Press = 163.378605645677 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 388000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 388000 -64991.946 -64991.946 -65057.06 -65057.06 251.99633 251.99633 51942.009 51942.009 -2244.9946 -2244.9946 389000 -64992.193 -64992.193 -65059.086 -65059.086 258.884 258.884 51929.413 51929.413 1429.6917 1429.6917 Loop time of 11.2455 on 1 procs for 1000 steps with 2000 atoms Performance: 7.683 ns/day, 3.124 hours/ns, 88.925 timesteps/s, 177.849 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061962 | 0.061962 | 0.061962 | 0.0 | 0.55 Output | 3.6368e-05 | 3.6368e-05 | 3.6368e-05 | 0.0 | 0.00 Modify | 0.070622 | 0.070622 | 0.070622 | 0.0 | 0.63 Other | | 0.01887 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79228e+06 ave 2.79228e+06 max 2.79228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792278 Ave neighs/atom = 1396.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152358486311, Press = 174.104099890699 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 389000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 389000 -64992.193 -64992.193 -65059.086 -65059.086 258.884 258.884 51929.413 51929.413 1429.6917 1429.6917 390000 -64991.667 -64991.667 -65055.947 -65055.947 248.76727 248.76727 51909.1 51909.1 8197.9711 8197.9711 Loop time of 11.5851 on 1 procs for 1000 steps with 2000 atoms Performance: 7.458 ns/day, 3.218 hours/ns, 86.318 timesteps/s, 172.636 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.427 | 11.427 | 11.427 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064619 | 0.064619 | 0.064619 | 0.0 | 0.56 Output | 3.8151e-05 | 3.8151e-05 | 3.8151e-05 | 0.0 | 0.00 Modify | 0.073235 | 0.073235 | 0.073235 | 0.0 | 0.63 Other | | 0.0203 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79331e+06 ave 2.79331e+06 max 2.79331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793312 Ave neighs/atom = 1396.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152956598367, Press = 179.869880973896 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 390000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 390000 -64991.667 -64991.667 -65055.947 -65055.947 248.76727 248.76727 51909.1 51909.1 8197.9711 8197.9711 391000 -64992.035 -64992.035 -65057.273 -65057.273 252.47618 252.47618 51908.737 51908.737 8104.8635 8104.8635 Loop time of 11.3198 on 1 procs for 1000 steps with 2000 atoms Performance: 7.633 ns/day, 3.144 hours/ns, 88.341 timesteps/s, 176.681 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.165 | 11.165 | 11.165 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063447 | 0.063447 | 0.063447 | 0.0 | 0.56 Output | 3.9985e-05 | 3.9985e-05 | 3.9985e-05 | 0.0 | 0.00 Modify | 0.071925 | 0.071925 | 0.071925 | 0.0 | 0.64 Other | | 0.01986 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79391e+06 ave 2.79391e+06 max 2.79391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793912 Ave neighs/atom = 1396.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152856985504, Press = 179.978260909472 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 391000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 391000 -64992.035 -64992.035 -65057.273 -65057.273 252.47618 252.47618 51908.737 51908.737 8104.8635 8104.8635 392000 -64991.558 -64991.558 -65058.318 -65058.318 258.36877 258.36877 51920.46 51920.46 4174.8573 4174.8573 Loop time of 11.3532 on 1 procs for 1000 steps with 2000 atoms Performance: 7.610 ns/day, 3.154 hours/ns, 88.081 timesteps/s, 176.161 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.193 | 11.193 | 11.193 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065637 | 0.065637 | 0.065637 | 0.0 | 0.58 Output | 5.7056e-05 | 5.7056e-05 | 5.7056e-05 | 0.0 | 0.00 Modify | 0.072733 | 0.072733 | 0.072733 | 0.0 | 0.64 Other | | 0.02139 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79422e+06 ave 2.79422e+06 max 2.79422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794220 Ave neighs/atom = 1397.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152411270862, Press = 172.035968953285 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 392000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 392000 -64991.558 -64991.558 -65058.318 -65058.318 258.36877 258.36877 51920.46 51920.46 4174.8573 4174.8573 393000 -64991.176 -64991.176 -65057.807 -65057.807 257.87025 257.87025 51908.946 51908.946 8006.4319 8006.4319 Loop time of 11.4674 on 1 procs for 1000 steps with 2000 atoms Performance: 7.534 ns/day, 3.185 hours/ns, 87.204 timesteps/s, 174.408 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.304 | 11.304 | 11.304 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067716 | 0.067716 | 0.067716 | 0.0 | 0.59 Output | 4.1027e-05 | 4.1027e-05 | 4.1027e-05 | 0.0 | 0.00 Modify | 0.073775 | 0.073775 | 0.073775 | 0.0 | 0.64 Other | | 0.02166 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79347e+06 ave 2.79347e+06 max 2.79347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793472 Ave neighs/atom = 1396.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153342270073, Press = 163.60745185816 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 393000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 393000 -64991.176 -64991.176 -65057.807 -65057.807 257.87025 257.87025 51908.946 51908.946 8006.4319 8006.4319 394000 -64991.239 -64991.239 -65057.048 -65057.048 254.68947 254.68947 51879.292 51879.292 17239.187 17239.187 Loop time of 11.2433 on 1 procs for 1000 steps with 2000 atoms Performance: 7.685 ns/day, 3.123 hours/ns, 88.942 timesteps/s, 177.884 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.087 | 11.087 | 11.087 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064367 | 0.064367 | 0.064367 | 0.0 | 0.57 Output | 3.9133e-05 | 3.9133e-05 | 3.9133e-05 | 0.0 | 0.00 Modify | 0.07155 | 0.07155 | 0.07155 | 0.0 | 0.64 Other | | 0.02016 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79402e+06 ave 2.79402e+06 max 2.79402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794018 Ave neighs/atom = 1397.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152553169979, Press = 162.527097778615 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 394000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 394000 -64991.239 -64991.239 -65057.048 -65057.048 254.68947 254.68947 51879.292 51879.292 17239.187 17239.187 395000 -64993.52 -64993.52 -65058.267 -65058.267 250.57773 250.57773 51890.578 51890.578 13720.076 13720.076 Loop time of 11.1247 on 1 procs for 1000 steps with 2000 atoms Performance: 7.766 ns/day, 3.090 hours/ns, 89.890 timesteps/s, 179.780 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060308 | 0.060308 | 0.060308 | 0.0 | 0.54 Output | 4.0275e-05 | 4.0275e-05 | 4.0275e-05 | 0.0 | 0.00 Modify | 0.069918 | 0.069918 | 0.069918 | 0.0 | 0.63 Other | | 0.01841 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16583 ave 16583 max 16583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79552e+06 ave 2.79552e+06 max 2.79552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795518 Ave neighs/atom = 1397.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152956655296, Press = 160.059536122163 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 395000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 395000 -64993.52 -64993.52 -65058.267 -65058.267 250.57773 250.57773 51890.578 51890.578 13720.076 13720.076 396000 -64989.736 -64989.736 -65056.658 -65056.658 258.9946 258.9946 51926.811 51926.811 2675.9803 2675.9803 Loop time of 11.1786 on 1 procs for 1000 steps with 2000 atoms Performance: 7.729 ns/day, 3.105 hours/ns, 89.457 timesteps/s, 178.913 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.031 | 11.031 | 11.031 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059868 | 0.059868 | 0.059868 | 0.0 | 0.54 Output | 4.7469e-05 | 4.7469e-05 | 4.7469e-05 | 0.0 | 0.00 Modify | 0.069621 | 0.069621 | 0.069621 | 0.0 | 0.62 Other | | 0.01792 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79504e+06 ave 2.79504e+06 max 2.79504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795038 Ave neighs/atom = 1397.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15487656583, Press = 159.191219560739 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 396000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 396000 -64989.736 -64989.736 -65056.658 -65056.658 258.9946 258.9946 51926.811 51926.811 2675.9803 2675.9803 397000 -64993.555 -64993.555 -65057.933 -65057.933 249.14678 249.14678 51949.744 51949.744 -4778.4928 -4778.4928 Loop time of 11.196 on 1 procs for 1000 steps with 2000 atoms Performance: 7.717 ns/day, 3.110 hours/ns, 89.318 timesteps/s, 178.636 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064555 | 0.064555 | 0.064555 | 0.0 | 0.58 Output | 5.5164e-05 | 5.5164e-05 | 5.5164e-05 | 0.0 | 0.00 Modify | 0.071686 | 0.071686 | 0.071686 | 0.0 | 0.64 Other | | 0.02007 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793416 Ave neighs/atom = 1396.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156278496696, Press = 159.147156774901 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 397000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 397000 -64993.555 -64993.555 -65057.933 -65057.933 249.14678 249.14678 51949.744 51949.744 -4778.4928 -4778.4928 398000 -64991.847 -64991.847 -65057.522 -65057.522 254.17012 254.17012 51966.651 51966.651 -10077.715 -10077.715 Loop time of 11.3097 on 1 procs for 1000 steps with 2000 atoms Performance: 7.639 ns/day, 3.142 hours/ns, 88.420 timesteps/s, 176.839 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.157 | 11.157 | 11.157 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06283 | 0.06283 | 0.06283 | 0.0 | 0.56 Output | 3.756e-05 | 3.756e-05 | 3.756e-05 | 0.0 | 0.00 Modify | 0.070809 | 0.070809 | 0.070809 | 0.0 | 0.63 Other | | 0.0188 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79201e+06 ave 2.79201e+06 max 2.79201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792012 Ave neighs/atom = 1396.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154278187024, Press = 147.916137064272 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 398000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 398000 -64991.847 -64991.847 -65057.522 -65057.522 254.17012 254.17012 51966.651 51966.651 -10077.715 -10077.715 399000 -64990.266 -64990.266 -65057.045 -65057.045 258.44381 258.44381 51960.952 51960.952 -8123.7944 -8123.7944 Loop time of 11.4216 on 1 procs for 1000 steps with 2000 atoms Performance: 7.565 ns/day, 3.173 hours/ns, 87.553 timesteps/s, 175.106 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.271 | 11.271 | 11.271 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061267 | 0.061267 | 0.061267 | 0.0 | 0.54 Output | 3.6078e-05 | 3.6078e-05 | 3.6078e-05 | 0.0 | 0.00 Modify | 0.071039 | 0.071039 | 0.071039 | 0.0 | 0.62 Other | | 0.0182 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7914e+06 ave 2.7914e+06 max 2.7914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791398 Ave neighs/atom = 1395.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154141157094, Press = 141.122304714341 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 399000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 399000 -64990.266 -64990.266 -65057.045 -65057.045 258.44381 258.44381 51960.952 51960.952 -8123.7944 -8123.7944 400000 -64991.639 -64991.639 -65056.948 -65056.948 252.75454 252.75454 51947.562 51947.562 -3886.4179 -3886.4179 Loop time of 11.2515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.679 ns/day, 3.125 hours/ns, 88.877 timesteps/s, 177.755 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.104 | 11.104 | 11.104 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059809 | 0.059809 | 0.059809 | 0.0 | 0.53 Output | 4.1608e-05 | 4.1608e-05 | 4.1608e-05 | 0.0 | 0.00 Modify | 0.070146 | 0.070146 | 0.070146 | 0.0 | 0.62 Other | | 0.01775 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79144e+06 ave 2.79144e+06 max 2.79144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791444 Ave neighs/atom = 1395.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154453646584, Press = 147.516013712947 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 400000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 400000 -64991.639 -64991.639 -65056.948 -65056.948 252.75454 252.75454 51947.562 51947.562 -3886.4179 -3886.4179 401000 -64990.827 -64990.827 -65057.079 -65057.079 256.40209 256.40209 51966.196 51966.196 -9880.608 -9880.608 Loop time of 11.3057 on 1 procs for 1000 steps with 2000 atoms Performance: 7.642 ns/day, 3.140 hours/ns, 88.451 timesteps/s, 176.903 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.158 | 11.158 | 11.158 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060056 | 0.060056 | 0.060056 | 0.0 | 0.53 Output | 3.788e-05 | 3.788e-05 | 3.788e-05 | 0.0 | 0.00 Modify | 0.070048 | 0.070048 | 0.070048 | 0.0 | 0.62 Other | | 0.01775 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79214e+06 ave 2.79214e+06 max 2.79214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792140 Ave neighs/atom = 1396.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153424366087, Press = 153.650539311215 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 401000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 401000 -64990.827 -64990.827 -65057.079 -65057.079 256.40209 256.40209 51966.196 51966.196 -9880.608 -9880.608 402000 -64992.794 -64992.794 -65058.002 -65058.002 252.36011 252.36011 51966.656 51966.656 -10140.859 -10140.859 Loop time of 11.1604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.602 timesteps/s, 179.205 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.01 | 11.01 | 11.01 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061169 | 0.061169 | 0.061169 | 0.0 | 0.55 Output | 4.1538e-05 | 4.1538e-05 | 4.1538e-05 | 0.0 | 0.00 Modify | 0.070478 | 0.070478 | 0.070478 | 0.0 | 0.63 Other | | 0.01902 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79119e+06 ave 2.79119e+06 max 2.79119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791192 Ave neighs/atom = 1395.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152519928716, Press = 146.975883145761 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 402000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 402000 -64992.794 -64992.794 -65058.002 -65058.002 252.36011 252.36011 51966.656 51966.656 -10140.859 -10140.859 403000 -64994.711 -64994.711 -65058.42 -65058.42 246.56189 246.56189 51948.065 51948.065 -4560.3889 -4560.3889 Loop time of 11.1797 on 1 procs for 1000 steps with 2000 atoms Performance: 7.728 ns/day, 3.105 hours/ns, 89.448 timesteps/s, 178.896 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062419 | 0.062419 | 0.062419 | 0.0 | 0.56 Output | 5.9372e-05 | 5.9372e-05 | 5.9372e-05 | 0.0 | 0.00 Modify | 0.070839 | 0.070839 | 0.070839 | 0.0 | 0.63 Other | | 0.01938 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79132e+06 ave 2.79132e+06 max 2.79132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791320 Ave neighs/atom = 1395.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153061692823, Press = 144.989286215909 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 403000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 403000 -64994.711 -64994.711 -65058.42 -65058.42 246.56189 246.56189 51948.065 51948.065 -4560.3889 -4560.3889 404000 -64989.852 -64989.852 -65055.301 -65055.301 253.2981 253.2981 51927.873 51927.873 2474.6792 2474.6792 Loop time of 11.162 on 1 procs for 1000 steps with 2000 atoms Performance: 7.741 ns/day, 3.101 hours/ns, 89.589 timesteps/s, 179.179 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.015 | 11.015 | 11.015 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059977 | 0.059977 | 0.059977 | 0.0 | 0.54 Output | 3.9815e-05 | 3.9815e-05 | 3.9815e-05 | 0.0 | 0.00 Modify | 0.069053 | 0.069053 | 0.069053 | 0.0 | 0.62 Other | | 0.01764 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79214e+06 ave 2.79214e+06 max 2.79214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792142 Ave neighs/atom = 1396.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154127232958, Press = 141.920822364756 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 404000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 404000 -64989.852 -64989.852 -65055.301 -65055.301 253.2981 253.2981 51927.873 51927.873 2474.6792 2474.6792 405000 -64993.921 -64993.921 -65058.719 -65058.719 250.7765 250.7765 51911.752 51911.752 6874.9049 6874.9049 Loop time of 11.3854 on 1 procs for 1000 steps with 2000 atoms Performance: 7.589 ns/day, 3.163 hours/ns, 87.831 timesteps/s, 175.663 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.232 | 11.232 | 11.232 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063183 | 0.063183 | 0.063183 | 0.0 | 0.55 Output | 6.0734e-05 | 6.0734e-05 | 6.0734e-05 | 0.0 | 0.00 Modify | 0.071422 | 0.071422 | 0.071422 | 0.0 | 0.63 Other | | 0.01902 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79294e+06 ave 2.79294e+06 max 2.79294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792936 Ave neighs/atom = 1396.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155430875909, Press = 140.675179721378 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 405000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 405000 -64993.921 -64993.921 -65058.719 -65058.719 250.7765 250.7765 51911.752 51911.752 6874.9049 6874.9049 406000 -64992.584 -64992.584 -65057.694 -65057.694 251.98394 251.98394 51901.643 51901.643 10245.203 10245.203 Loop time of 11.548 on 1 procs for 1000 steps with 2000 atoms Performance: 7.482 ns/day, 3.208 hours/ns, 86.595 timesteps/s, 173.190 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.387 | 11.387 | 11.387 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066941 | 0.066941 | 0.066941 | 0.0 | 0.58 Output | 3.7911e-05 | 3.7911e-05 | 3.7911e-05 | 0.0 | 0.00 Modify | 0.073409 | 0.073409 | 0.073409 | 0.0 | 0.64 Other | | 0.02094 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79388e+06 ave 2.79388e+06 max 2.79388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793878 Ave neighs/atom = 1396.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156170651726, Press = 142.64102061187 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 406000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 406000 -64992.584 -64992.584 -65057.694 -65057.694 251.98394 251.98394 51901.643 51901.643 10245.203 10245.203 407000 -64992.898 -64992.898 -65057.236 -65057.236 248.9976 248.9976 51884.735 51884.735 15859.726 15859.726 Loop time of 11.3158 on 1 procs for 1000 steps with 2000 atoms Performance: 7.635 ns/day, 3.143 hours/ns, 88.372 timesteps/s, 176.744 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060094 | 0.060094 | 0.060094 | 0.0 | 0.53 Output | 4.3962e-05 | 4.3962e-05 | 4.3962e-05 | 0.0 | 0.00 Modify | 0.070763 | 0.070763 | 0.070763 | 0.0 | 0.63 Other | | 0.01785 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7945e+06 ave 2.7945e+06 max 2.7945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794502 Ave neighs/atom = 1397.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156315962297, Press = 139.536096007643 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 407000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 407000 -64992.898 -64992.898 -65057.236 -65057.236 248.9976 248.9976 51884.735 51884.735 15859.726 15859.726 408000 -64993.991 -64993.991 -65058.957 -65058.957 251.42298 251.42298 51908.312 51908.312 8156.1942 8156.1942 Loop time of 11.3878 on 1 procs for 1000 steps with 2000 atoms Performance: 7.587 ns/day, 3.163 hours/ns, 87.813 timesteps/s, 175.626 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.236 | 11.236 | 11.236 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061686 | 0.061686 | 0.061686 | 0.0 | 0.54 Output | 5.6475e-05 | 5.6475e-05 | 5.6475e-05 | 0.0 | 0.00 Modify | 0.071306 | 0.071306 | 0.071306 | 0.0 | 0.63 Other | | 0.01865 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79539e+06 ave 2.79539e+06 max 2.79539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795388 Ave neighs/atom = 1397.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156783328407, Press = 144.486906490478 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 408000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 408000 -64993.991 -64993.991 -65058.957 -65058.957 251.42298 251.42298 51908.312 51908.312 8156.1942 8156.1942 409000 -64991.115 -64991.115 -65057.163 -65057.163 255.61374 255.61374 51897.361 51897.361 11837.778 11837.778 Loop time of 11.5685 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.442 timesteps/s, 172.883 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062921 | 0.062921 | 0.062921 | 0.0 | 0.54 Output | 3.8221e-05 | 3.8221e-05 | 3.8221e-05 | 0.0 | 0.00 Modify | 0.073178 | 0.073178 | 0.073178 | 0.0 | 0.63 Other | | 0.01893 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79407e+06 ave 2.79407e+06 max 2.79407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794074 Ave neighs/atom = 1397.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156350792848, Press = 150.500166121634 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 409000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 409000 -64991.115 -64991.115 -65057.163 -65057.163 255.61374 255.61374 51897.361 51897.361 11837.778 11837.778 410000 -64991.669 -64991.669 -65057.208 -65057.208 253.6448 253.6448 51911.87 51911.87 7190.659 7190.659 Loop time of 11.168 on 1 procs for 1000 steps with 2000 atoms Performance: 7.736 ns/day, 3.102 hours/ns, 89.541 timesteps/s, 179.083 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058891 | 0.058891 | 0.058891 | 0.0 | 0.53 Output | 3.9945e-05 | 3.9945e-05 | 3.9945e-05 | 0.0 | 0.00 Modify | 0.069039 | 0.069039 | 0.069039 | 0.0 | 0.62 Other | | 0.017 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79473e+06 ave 2.79473e+06 max 2.79473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794734 Ave neighs/atom = 1397.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155977151731, Press = 154.274949025148 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 410000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 410000 -64991.669 -64991.669 -65057.208 -65057.208 253.6448 253.6448 51911.87 51911.87 7190.659 7190.659 411000 -64990.882 -64990.882 -65056.994 -65056.994 255.85903 255.85903 51934.03 51934.03 414.92723 414.92723 Loop time of 11.3394 on 1 procs for 1000 steps with 2000 atoms Performance: 7.619 ns/day, 3.150 hours/ns, 88.188 timesteps/s, 176.376 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064153 | 0.064153 | 0.064153 | 0.0 | 0.57 Output | 3.8833e-05 | 3.8833e-05 | 3.8833e-05 | 0.0 | 0.00 Modify | 0.07207 | 0.07207 | 0.07207 | 0.0 | 0.64 Other | | 0.02014 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79401e+06 ave 2.79401e+06 max 2.79401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794012 Ave neighs/atom = 1397.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155372583903, Press = 159.644593195481 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 411000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 411000 -64990.882 -64990.882 -65056.994 -65056.994 255.85903 255.85903 51934.03 51934.03 414.92723 414.92723 412000 -64991.937 -64991.937 -65057.541 -65057.541 253.89523 253.89523 51941.19 51941.19 -2171.8454 -2171.8454 Loop time of 11.2243 on 1 procs for 1000 steps with 2000 atoms Performance: 7.698 ns/day, 3.118 hours/ns, 89.093 timesteps/s, 178.185 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.073 | 11.073 | 11.073 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061798 | 0.061798 | 0.061798 | 0.0 | 0.55 Output | 3.7621e-05 | 3.7621e-05 | 3.7621e-05 | 0.0 | 0.00 Modify | 0.070795 | 0.070795 | 0.070795 | 0.0 | 0.63 Other | | 0.01897 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79271e+06 ave 2.79271e+06 max 2.79271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792706 Ave neighs/atom = 1396.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155900095558, Press = 167.502246350493 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 412000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 412000 -64991.937 -64991.937 -65057.541 -65057.541 253.89523 253.89523 51941.19 51941.19 -2171.8454 -2171.8454 413000 -64993.623 -64993.623 -65057.222 -65057.222 246.13366 246.13366 51955.991 51955.991 -6714.1355 -6714.1355 Loop time of 11.142 on 1 procs for 1000 steps with 2000 atoms Performance: 7.754 ns/day, 3.095 hours/ns, 89.751 timesteps/s, 179.501 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061406 | 0.061406 | 0.061406 | 0.0 | 0.55 Output | 6.1024e-05 | 6.1024e-05 | 6.1024e-05 | 0.0 | 0.00 Modify | 0.07016 | 0.07016 | 0.07016 | 0.0 | 0.63 Other | | 0.01874 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79259e+06 ave 2.79259e+06 max 2.79259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792590 Ave neighs/atom = 1396.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155371705393, Press = 164.444365519392 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 413000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 413000 -64993.623 -64993.623 -65057.222 -65057.222 246.13366 246.13366 51955.991 51955.991 -6714.1355 -6714.1355 414000 -64992.978 -64992.978 -65058.001 -65058.001 251.64394 251.64394 51976.865 51976.865 -13085.648 -13085.648 Loop time of 11.1015 on 1 procs for 1000 steps with 2000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.078 timesteps/s, 180.156 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.95 | 10.95 | 10.95 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062009 | 0.062009 | 0.062009 | 0.0 | 0.56 Output | 3.9714e-05 | 3.9714e-05 | 3.9714e-05 | 0.0 | 0.00 Modify | 0.07019 | 0.07019 | 0.07019 | 0.0 | 0.63 Other | | 0.01915 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79197e+06 ave 2.79197e+06 max 2.79197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791966 Ave neighs/atom = 1395.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15373330217, Press = 161.499050389601 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 414000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 414000 -64992.978 -64992.978 -65058.001 -65058.001 251.64394 251.64394 51976.865 51976.865 -13085.648 -13085.648 415000 -64992.355 -64992.355 -65056.852 -65056.852 249.60836 249.60836 51983.852 51983.852 -15333.836 -15333.836 Loop time of 11.1883 on 1 procs for 1000 steps with 2000 atoms Performance: 7.722 ns/day, 3.108 hours/ns, 89.379 timesteps/s, 178.759 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.028 | 11.028 | 11.028 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06643 | 0.06643 | 0.06643 | 0.0 | 0.59 Output | 4.1708e-05 | 4.1708e-05 | 4.1708e-05 | 0.0 | 0.00 Modify | 0.072699 | 0.072699 | 0.072699 | 0.0 | 0.65 Other | | 0.02146 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7906e+06 ave 2.7906e+06 max 2.7906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790600 Ave neighs/atom = 1395.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153813827097, Press = 155.82267155528 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 415000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 415000 -64992.355 -64992.355 -65056.852 -65056.852 249.60836 249.60836 51983.852 51983.852 -15333.836 -15333.836 416000 -64991.417 -64991.417 -65057.991 -65057.991 257.64787 257.64787 51995.073 51995.073 -18982.758 -18982.758 Loop time of 11.1414 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.755 timesteps/s, 179.511 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06423 | 0.06423 | 0.06423 | 0.0 | 0.58 Output | 3.8452e-05 | 3.8452e-05 | 3.8452e-05 | 0.0 | 0.00 Modify | 0.071254 | 0.071254 | 0.071254 | 0.0 | 0.64 Other | | 0.02044 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79069e+06 ave 2.79069e+06 max 2.79069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790692 Ave neighs/atom = 1395.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154929722527, Press = 157.909449062467 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 416000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 416000 -64991.417 -64991.417 -65057.991 -65057.991 257.64787 257.64787 51995.073 51995.073 -18982.758 -18982.758 417000 -64993.551 -64993.551 -65058.231 -65058.231 250.31973 250.31973 51941.23 51941.23 -2021.1509 -2021.1509 Loop time of 11.282 on 1 procs for 1000 steps with 2000 atoms Performance: 7.658 ns/day, 3.134 hours/ns, 88.637 timesteps/s, 177.274 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.122 | 11.122 | 11.122 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066847 | 0.066847 | 0.066847 | 0.0 | 0.59 Output | 4.1328e-05 | 4.1328e-05 | 4.1328e-05 | 0.0 | 0.00 Modify | 0.072027 | 0.072027 | 0.072027 | 0.0 | 0.64 Other | | 0.02092 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78969e+06 ave 2.78969e+06 max 2.78969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789688 Ave neighs/atom = 1394.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155421726815, Press = 149.67382195802 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 417000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 417000 -64993.551 -64993.551 -65058.231 -65058.231 250.31973 250.31973 51941.23 51941.23 -2021.1509 -2021.1509 418000 -64995.125 -64995.125 -65057.727 -65057.727 242.27771 242.27771 51938.692 51938.692 -1402.3963 -1402.3963 Loop time of 11.4538 on 1 procs for 1000 steps with 2000 atoms Performance: 7.543 ns/day, 3.182 hours/ns, 87.307 timesteps/s, 174.614 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.292 | 11.292 | 11.292 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067561 | 0.067561 | 0.067561 | 0.0 | 0.59 Output | 4.4563e-05 | 4.4563e-05 | 4.4563e-05 | 0.0 | 0.00 Modify | 0.072986 | 0.072986 | 0.072986 | 0.0 | 0.64 Other | | 0.02166 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792450 Ave neighs/atom = 1396.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154134809105, Press = 146.469742468538 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 418000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 418000 -64995.125 -64995.125 -65057.727 -65057.727 242.27771 242.27771 51938.692 51938.692 -1402.3963 -1402.3963 419000 -64993.059 -64993.059 -65058.184 -65058.184 252.04113 252.04113 51928.58 51928.58 1941.2557 1941.2557 Loop time of 11.2134 on 1 procs for 1000 steps with 2000 atoms Performance: 7.705 ns/day, 3.115 hours/ns, 89.179 timesteps/s, 178.359 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.056 | 11.056 | 11.056 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065252 | 0.065252 | 0.065252 | 0.0 | 0.58 Output | 5.882e-05 | 5.882e-05 | 5.882e-05 | 0.0 | 0.00 Modify | 0.071744 | 0.071744 | 0.071744 | 0.0 | 0.64 Other | | 0.02075 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79256e+06 ave 2.79256e+06 max 2.79256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792558 Ave neighs/atom = 1396.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153861033225, Press = 155.292442821492 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 419000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 419000 -64993.059 -64993.059 -65058.184 -65058.184 252.04113 252.04113 51928.58 51928.58 1941.2557 1941.2557 420000 -64993.811 -64993.811 -65058.744 -65058.744 251.29788 251.29788 51898.03 51898.03 11348.035 11348.035 Loop time of 11.5415 on 1 procs for 1000 steps with 2000 atoms Performance: 7.486 ns/day, 3.206 hours/ns, 86.644 timesteps/s, 173.288 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065994 | 0.065994 | 0.065994 | 0.0 | 0.57 Output | 3.734e-05 | 3.734e-05 | 3.734e-05 | 0.0 | 0.00 Modify | 0.073286 | 0.073286 | 0.073286 | 0.0 | 0.63 Other | | 0.02045 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79291e+06 ave 2.79291e+06 max 2.79291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792912 Ave neighs/atom = 1396.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153752782832, Press = 163.017419433489 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 420000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 420000 -64993.811 -64993.811 -65058.744 -65058.744 251.29788 251.29788 51898.03 51898.03 11348.035 11348.035 421000 -64990.134 -64990.134 -65056.033 -65056.033 255.03616 255.03616 51922.743 51922.743 3832.8938 3832.8938 Loop time of 11.3867 on 1 procs for 1000 steps with 2000 atoms Performance: 7.588 ns/day, 3.163 hours/ns, 87.822 timesteps/s, 175.643 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.228 | 11.228 | 11.228 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064915 | 0.064915 | 0.064915 | 0.0 | 0.57 Output | 3.6789e-05 | 3.6789e-05 | 3.6789e-05 | 0.0 | 0.00 Modify | 0.072813 | 0.072813 | 0.072813 | 0.0 | 0.64 Other | | 0.02057 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16581 ave 16581 max 16581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79474e+06 ave 2.79474e+06 max 2.79474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794744 Ave neighs/atom = 1397.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152502144225, Press = 168.748355138312 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 421000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 421000 -64990.134 -64990.134 -65056.033 -65056.033 255.03616 255.03616 51922.743 51922.743 3832.8938 3832.8938 422000 -64991.692 -64991.692 -65057.724 -65057.724 255.55216 255.55216 51886.784 51886.784 15051.554 15051.554 Loop time of 11.2677 on 1 procs for 1000 steps with 2000 atoms Performance: 7.668 ns/day, 3.130 hours/ns, 88.749 timesteps/s, 177.498 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.11 | 11.11 | 11.11 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06526 | 0.06526 | 0.06526 | 0.0 | 0.58 Output | 3.8603e-05 | 3.8603e-05 | 3.8603e-05 | 0.0 | 0.00 Modify | 0.071938 | 0.071938 | 0.071938 | 0.0 | 0.64 Other | | 0.02072 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79338e+06 ave 2.79338e+06 max 2.79338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793380 Ave neighs/atom = 1396.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151357431067, Press = 170.42018488286 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 422000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 422000 -64991.692 -64991.692 -65057.724 -65057.724 255.55216 255.55216 51886.784 51886.784 15051.554 15051.554 423000 -64988.886 -64988.886 -65055.811 -65055.811 259.00827 259.00827 51898.222 51898.222 11684.821 11684.821 Loop time of 11.3636 on 1 procs for 1000 steps with 2000 atoms Performance: 7.603 ns/day, 3.157 hours/ns, 88.000 timesteps/s, 176.001 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063808 | 0.063808 | 0.063808 | 0.0 | 0.56 Output | 3.6889e-05 | 3.6889e-05 | 3.6889e-05 | 0.0 | 0.00 Modify | 0.071782 | 0.071782 | 0.071782 | 0.0 | 0.63 Other | | 0.01984 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79493e+06 ave 2.79493e+06 max 2.79493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794930 Ave neighs/atom = 1397.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150631731544, Press = 178.814213989717 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 423000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 423000 -64988.886 -64988.886 -65055.811 -65055.811 259.00827 259.00827 51898.222 51898.222 11684.821 11684.821 424000 -64989.482 -64989.482 -65056.955 -65056.955 261.12533 261.12533 51865.879 51865.879 21786.418 21786.418 Loop time of 11.3011 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.487 timesteps/s, 176.974 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.148 | 11.148 | 11.148 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062504 | 0.062504 | 0.062504 | 0.0 | 0.55 Output | 5.2378e-05 | 5.2378e-05 | 5.2378e-05 | 0.0 | 0.00 Modify | 0.07137 | 0.07137 | 0.07137 | 0.0 | 0.63 Other | | 0.01932 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79482e+06 ave 2.79482e+06 max 2.79482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794816 Ave neighs/atom = 1397.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150404665645, Press = 174.49204367599 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 424000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 424000 -64989.482 -64989.482 -65056.955 -65056.955 261.12533 261.12533 51865.879 51865.879 21786.418 21786.418 425000 -64988.741 -64988.741 -65056.439 -65056.439 261.99969 261.99969 51920.199 51920.199 4588.6963 4588.6963 Loop time of 11.291 on 1 procs for 1000 steps with 2000 atoms Performance: 7.652 ns/day, 3.136 hours/ns, 88.566 timesteps/s, 177.132 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.141 | 11.141 | 11.141 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060925 | 0.060925 | 0.060925 | 0.0 | 0.54 Output | 3.7931e-05 | 3.7931e-05 | 3.7931e-05 | 0.0 | 0.00 Modify | 0.07068 | 0.07068 | 0.07068 | 0.0 | 0.63 Other | | 0.01859 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79605e+06 ave 2.79605e+06 max 2.79605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796046 Ave neighs/atom = 1398.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150682270134, Press = 174.719113040889 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 425000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 425000 -64988.741 -64988.741 -65056.439 -65056.439 261.99969 261.99969 51920.199 51920.199 4588.6963 4588.6963 426000 -64993.457 -64993.457 -65058.087 -65058.087 250.12169 250.12169 51932.832 51932.832 343.9594 343.9594 Loop time of 11.416 on 1 procs for 1000 steps with 2000 atoms Performance: 7.568 ns/day, 3.171 hours/ns, 87.597 timesteps/s, 175.193 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.265 | 11.265 | 11.265 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061552 | 0.061552 | 0.061552 | 0.0 | 0.54 Output | 3.9103e-05 | 3.9103e-05 | 3.9103e-05 | 0.0 | 0.00 Modify | 0.071365 | 0.071365 | 0.071365 | 0.0 | 0.63 Other | | 0.01829 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7936e+06 ave 2.7936e+06 max 2.7936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793598 Ave neighs/atom = 1396.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150887201007, Press = 174.9920745253 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 426000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 426000 -64993.457 -64993.457 -65058.087 -65058.087 250.12169 250.12169 51932.832 51932.832 343.9594 343.9594 427000 -64990.197 -64990.197 -65056.133 -65056.133 255.18047 255.18047 51972.121 51972.121 -11514.426 -11514.426 Loop time of 11.5434 on 1 procs for 1000 steps with 2000 atoms Performance: 7.485 ns/day, 3.206 hours/ns, 86.630 timesteps/s, 173.260 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061088 | 0.061088 | 0.061088 | 0.0 | 0.53 Output | 5.4963e-05 | 5.4963e-05 | 5.4963e-05 | 0.0 | 0.00 Modify | 0.072492 | 0.072492 | 0.072492 | 0.0 | 0.63 Other | | 0.01768 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79302e+06 ave 2.79302e+06 max 2.79302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793018 Ave neighs/atom = 1396.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150915318543, Press = 169.643035461603 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 427000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 427000 -64990.197 -64990.197 -65056.133 -65056.133 255.18047 255.18047 51972.121 51972.121 -11514.426 -11514.426 428000 -64991.257 -64991.257 -65057.282 -65057.282 255.52361 255.52361 51959.83 51959.83 -7891.8767 -7891.8767 Loop time of 11.3162 on 1 procs for 1000 steps with 2000 atoms Performance: 7.635 ns/day, 3.143 hours/ns, 88.369 timesteps/s, 176.737 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060617 | 0.060617 | 0.060617 | 0.0 | 0.54 Output | 3.9083e-05 | 3.9083e-05 | 3.9083e-05 | 0.0 | 0.00 Modify | 0.070571 | 0.070571 | 0.070571 | 0.0 | 0.62 Other | | 0.01786 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79096e+06 ave 2.79096e+06 max 2.79096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790960 Ave neighs/atom = 1395.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15051356304, Press = 172.910864628951 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 428000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 428000 -64991.257 -64991.257 -65057.282 -65057.282 255.52361 255.52361 51959.83 51959.83 -7891.8767 -7891.8767 429000 -64991.104 -64991.104 -65056.215 -65056.215 251.98382 251.98382 51963.299 51963.299 -8917.3501 -8917.3501 Loop time of 11.4427 on 1 procs for 1000 steps with 2000 atoms Performance: 7.551 ns/day, 3.179 hours/ns, 87.392 timesteps/s, 174.783 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062681 | 0.062681 | 0.062681 | 0.0 | 0.55 Output | 5.1416e-05 | 5.1416e-05 | 5.1416e-05 | 0.0 | 0.00 Modify | 0.071594 | 0.071594 | 0.071594 | 0.0 | 0.63 Other | | 0.01886 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79196e+06 ave 2.79196e+06 max 2.79196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791958 Ave neighs/atom = 1395.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149772282942, Press = 166.692969327356 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 429000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 429000 -64991.104 -64991.104 -65056.215 -65056.215 251.98382 251.98382 51963.299 51963.299 -8917.3501 -8917.3501 430000 -64987.978 -64987.978 -65054.81 -65054.81 258.64438 258.64438 52016.426 52016.426 -25130.788 -25130.788 Loop time of 11.3658 on 1 procs for 1000 steps with 2000 atoms Performance: 7.602 ns/day, 3.157 hours/ns, 87.983 timesteps/s, 175.966 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.217 | 11.217 | 11.217 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060608 | 0.060608 | 0.060608 | 0.0 | 0.53 Output | 3.7209e-05 | 3.7209e-05 | 3.7209e-05 | 0.0 | 0.00 Modify | 0.070752 | 0.070752 | 0.070752 | 0.0 | 0.62 Other | | 0.01786 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79129e+06 ave 2.79129e+06 max 2.79129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791294 Ave neighs/atom = 1395.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15039304202, Press = 173.331343848493 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 430000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 430000 -64987.978 -64987.978 -65054.81 -65054.81 258.64438 258.64438 52016.426 52016.426 -25130.788 -25130.788 431000 -64995.331 -64995.331 -65059.169 -65059.169 247.05769 247.05769 51949.781 51949.781 -5104.8824 -5104.8824 Loop time of 12.1442 on 1 procs for 1000 steps with 2000 atoms Performance: 7.114 ns/day, 3.373 hours/ns, 82.344 timesteps/s, 164.687 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.977 | 11.977 | 11.977 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068308 | 0.068308 | 0.068308 | 0.0 | 0.56 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.077432 | 0.077432 | 0.077432 | 0.0 | 0.64 Other | | 0.02136 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16518 ave 16518 max 16518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78906e+06 ave 2.78906e+06 max 2.78906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789064 Ave neighs/atom = 1394.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15049796649, Press = 172.807658909058 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 431000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 431000 -64995.331 -64995.331 -65059.169 -65059.169 247.05769 247.05769 51949.781 51949.781 -5104.8824 -5104.8824 432000 -64991.842 -64991.842 -65056.827 -65056.827 251.49755 251.49755 51951.011 51951.011 -4990.1586 -4990.1586 Loop time of 11.3909 on 1 procs for 1000 steps with 2000 atoms Performance: 7.585 ns/day, 3.164 hours/ns, 87.789 timesteps/s, 175.578 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.237 | 11.237 | 11.237 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062447 | 0.062447 | 0.062447 | 0.0 | 0.55 Output | 4.7349e-05 | 4.7349e-05 | 4.7349e-05 | 0.0 | 0.00 Modify | 0.072057 | 0.072057 | 0.072057 | 0.0 | 0.63 Other | | 0.01912 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7919e+06 ave 2.7919e+06 max 2.7919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791904 Ave neighs/atom = 1395.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151145025285, Press = 172.7829099935 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 432000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 432000 -64991.842 -64991.842 -65056.827 -65056.827 251.49755 251.49755 51951.011 51951.011 -4990.1586 -4990.1586 433000 -64993.508 -64993.508 -65058.457 -65058.457 251.36182 251.36182 51929.032 51929.032 1399.0969 1399.0969 Loop time of 11.1875 on 1 procs for 1000 steps with 2000 atoms Performance: 7.723 ns/day, 3.108 hours/ns, 89.385 timesteps/s, 178.770 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.038 | 11.038 | 11.038 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060806 | 0.060806 | 0.060806 | 0.0 | 0.54 Output | 3.9494e-05 | 3.9494e-05 | 3.9494e-05 | 0.0 | 0.00 Modify | 0.070095 | 0.070095 | 0.070095 | 0.0 | 0.63 Other | | 0.01826 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791916 Ave neighs/atom = 1395.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150632040969, Press = 166.768178510033 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 433000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 433000 -64993.508 -64993.508 -65058.457 -65058.457 251.36182 251.36182 51929.032 51929.032 1399.0969 1399.0969 434000 -64997.401 -64997.401 -65059.566 -65059.566 240.58457 240.58457 51913.523 51913.523 6092.7768 6092.7768 Loop time of 11.1961 on 1 procs for 1000 steps with 2000 atoms Performance: 7.717 ns/day, 3.110 hours/ns, 89.317 timesteps/s, 178.634 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.045 | 11.045 | 11.045 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060686 | 0.060686 | 0.060686 | 0.0 | 0.54 Output | 5.4031e-05 | 5.4031e-05 | 5.4031e-05 | 0.0 | 0.00 Modify | 0.071582 | 0.071582 | 0.071582 | 0.0 | 0.64 Other | | 0.0188 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79319e+06 ave 2.79319e+06 max 2.79319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793186 Ave neighs/atom = 1396.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149656987053, Press = 159.52909929633 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 434000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 434000 -64997.401 -64997.401 -65059.566 -65059.566 240.58457 240.58457 51913.523 51913.523 6092.7768 6092.7768 435000 -64989.919 -64989.919 -65055.733 -65055.733 254.70918 254.70918 51899.769 51899.769 11306.665 11306.665 Loop time of 11.0921 on 1 procs for 1000 steps with 2000 atoms Performance: 7.789 ns/day, 3.081 hours/ns, 90.154 timesteps/s, 180.309 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058428 | 0.058428 | 0.058428 | 0.0 | 0.53 Output | 3.755e-05 | 3.755e-05 | 3.755e-05 | 0.0 | 0.00 Modify | 0.068602 | 0.068602 | 0.068602 | 0.0 | 0.62 Other | | 0.01708 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79384e+06 ave 2.79384e+06 max 2.79384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793838 Ave neighs/atom = 1396.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149334410939, Press = 161.630478257142 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 435000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 435000 -64989.919 -64989.919 -65055.733 -65055.733 254.70918 254.70918 51899.769 51899.769 11306.665 11306.665 436000 -64990.222 -64990.222 -65056 -65056 254.56936 254.56936 51897.373 51897.373 11962.498 11962.498 Loop time of 11.3009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.489 timesteps/s, 176.978 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061754 | 0.061754 | 0.061754 | 0.0 | 0.55 Output | 3.726e-05 | 3.726e-05 | 3.726e-05 | 0.0 | 0.00 Modify | 0.070818 | 0.070818 | 0.070818 | 0.0 | 0.63 Other | | 0.01928 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79446e+06 ave 2.79446e+06 max 2.79446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794458 Ave neighs/atom = 1397.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149966052303, Press = 167.177892901714 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 436000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 436000 -64990.222 -64990.222 -65056 -65056 254.56936 254.56936 51897.373 51897.373 11962.498 11962.498 437000 -64994.14 -64994.14 -65057.706 -65057.706 246.00436 246.00436 51869.778 51869.778 20440.982 20440.982 Loop time of 11.3244 on 1 procs for 1000 steps with 2000 atoms Performance: 7.630 ns/day, 3.146 hours/ns, 88.305 timesteps/s, 176.610 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.17 | 11.17 | 11.17 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062758 | 0.062758 | 0.062758 | 0.0 | 0.55 Output | 4.0716e-05 | 4.0716e-05 | 4.0716e-05 | 0.0 | 0.00 Modify | 0.072102 | 0.072102 | 0.072102 | 0.0 | 0.64 Other | | 0.01938 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79471e+06 ave 2.79471e+06 max 2.79471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794708 Ave neighs/atom = 1397.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150575175068, Press = 167.819837257597 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 437000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 437000 -64994.14 -64994.14 -65057.706 -65057.706 246.00436 246.00436 51869.778 51869.778 20440.982 20440.982 438000 -64993.192 -64993.192 -65059.308 -65059.308 255.87832 255.87832 51894.769 51894.769 12337.568 12337.568 Loop time of 11.3376 on 1 procs for 1000 steps with 2000 atoms Performance: 7.621 ns/day, 3.149 hours/ns, 88.202 timesteps/s, 176.404 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.179 | 11.179 | 11.179 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066009 | 0.066009 | 0.066009 | 0.0 | 0.58 Output | 9.4878e-05 | 9.4878e-05 | 9.4878e-05 | 0.0 | 0.00 Modify | 0.072233 | 0.072233 | 0.072233 | 0.0 | 0.64 Other | | 0.02067 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79594e+06 ave 2.79594e+06 max 2.79594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795936 Ave neighs/atom = 1397.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150362857215, Press = 164.38162951152 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 438000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 438000 -64993.192 -64993.192 -65059.308 -65059.308 255.87832 255.87832 51894.769 51894.769 12337.568 12337.568 439000 -64990.885 -64990.885 -65056.009 -65056.009 252.03611 252.03611 51918.688 51918.688 5473.3786 5473.3786 Loop time of 11.3038 on 1 procs for 1000 steps with 2000 atoms Performance: 7.643 ns/day, 3.140 hours/ns, 88.466 timesteps/s, 176.932 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.154 | 11.154 | 11.154 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061103 | 0.061103 | 0.061103 | 0.0 | 0.54 Output | 3.8592e-05 | 3.8592e-05 | 3.8592e-05 | 0.0 | 0.00 Modify | 0.070712 | 0.070712 | 0.070712 | 0.0 | 0.63 Other | | 0.01833 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79478e+06 ave 2.79478e+06 max 2.79478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794782 Ave neighs/atom = 1397.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151095245087, Press = 168.523565650063 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 439000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 439000 -64990.885 -64990.885 -65056.009 -65056.009 252.03611 252.03611 51918.688 51918.688 5473.3786 5473.3786 440000 -64993.078 -64993.078 -65056.633 -65056.633 245.96394 245.96394 51935.814 51935.814 -175.58568 -175.58568 Loop time of 11.3048 on 1 procs for 1000 steps with 2000 atoms Performance: 7.643 ns/day, 3.140 hours/ns, 88.458 timesteps/s, 176.916 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.155 | 11.155 | 11.155 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060102 | 0.060102 | 0.060102 | 0.0 | 0.53 Output | 6.387e-05 | 6.387e-05 | 6.387e-05 | 0.0 | 0.00 Modify | 0.071625 | 0.071625 | 0.071625 | 0.0 | 0.63 Other | | 0.01793 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79366e+06 ave 2.79366e+06 max 2.79366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793658 Ave neighs/atom = 1396.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151672055641, Press = 168.040338414574 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 440000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 440000 -64993.078 -64993.078 -65056.633 -65056.633 245.96394 245.96394 51935.814 51935.814 -175.58568 -175.58568 441000 -64993.736 -64993.736 -65057.77 -65057.77 247.81787 247.81787 51942.204 51942.204 -2360.2433 -2360.2433 Loop time of 11.2638 on 1 procs for 1000 steps with 2000 atoms Performance: 7.671 ns/day, 3.129 hours/ns, 88.780 timesteps/s, 177.560 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.119 | 11.119 | 11.119 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057972 | 0.057972 | 0.057972 | 0.0 | 0.51 Output | 5.2278e-05 | 5.2278e-05 | 5.2278e-05 | 0.0 | 0.00 Modify | 0.069757 | 0.069757 | 0.069757 | 0.0 | 0.62 Other | | 0.01682 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79276e+06 ave 2.79276e+06 max 2.79276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792764 Ave neighs/atom = 1396.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152116154459, Press = 165.791513640438 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 441000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 441000 -64993.736 -64993.736 -65057.77 -65057.77 247.81787 247.81787 51942.204 51942.204 -2360.2433 -2360.2433 442000 -64994.84 -64994.84 -65059.194 -65059.194 249.05721 249.05721 51983.859 51983.859 -15793.216 -15793.216 Loop time of 11.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 7.693 ns/day, 3.120 hours/ns, 89.035 timesteps/s, 178.070 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060344 | 0.060344 | 0.060344 | 0.0 | 0.54 Output | 3.7761e-05 | 3.7761e-05 | 3.7761e-05 | 0.0 | 0.00 Modify | 0.07071 | 0.07071 | 0.07071 | 0.0 | 0.63 Other | | 0.0184 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79243e+06 ave 2.79243e+06 max 2.79243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792428 Ave neighs/atom = 1396.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152959999518, Press = 167.473853414523 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 442000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 442000 -64994.84 -64994.84 -65059.194 -65059.194 249.05721 249.05721 51983.859 51983.859 -15793.216 -15793.216 443000 -64992.769 -64992.769 -65057.895 -65057.895 252.04388 252.04388 51955.535 51955.535 -6592.3115 -6592.3115 Loop time of 11.3553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.609 ns/day, 3.154 hours/ns, 88.064 timesteps/s, 176.129 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.203 | 11.203 | 11.203 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061299 | 0.061299 | 0.061299 | 0.0 | 0.54 Output | 3.731e-05 | 3.731e-05 | 3.731e-05 | 0.0 | 0.00 Modify | 0.071585 | 0.071585 | 0.071585 | 0.0 | 0.63 Other | | 0.01902 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79055e+06 ave 2.79055e+06 max 2.79055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790550 Ave neighs/atom = 1395.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152774847737, Press = 164.06233418236 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 443000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 443000 -64992.769 -64992.769 -65057.895 -65057.895 252.04388 252.04388 51955.535 51955.535 -6592.3115 -6592.3115 444000 -64991.978 -64991.978 -65056.974 -65056.974 251.53933 251.53933 51993.267 51993.267 -18450.686 -18450.686 Loop time of 11.5248 on 1 procs for 1000 steps with 2000 atoms Performance: 7.497 ns/day, 3.201 hours/ns, 86.770 timesteps/s, 173.539 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.364 | 11.364 | 11.364 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066734 | 0.066734 | 0.066734 | 0.0 | 0.58 Output | 4.6978e-05 | 4.6978e-05 | 4.6978e-05 | 0.0 | 0.00 Modify | 0.073635 | 0.073635 | 0.073635 | 0.0 | 0.64 Other | | 0.02054 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79179e+06 ave 2.79179e+06 max 2.79179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791794 Ave neighs/atom = 1395.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153194615894, Press = 168.861006381276 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 444000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 444000 -64991.978 -64991.978 -65056.974 -65056.974 251.53933 251.53933 51993.267 51993.267 -18450.686 -18450.686 445000 -64996.117 -64996.117 -65060.194 -65060.194 247.98427 247.98427 51973.762 51973.762 -12625.279 -12625.279 Loop time of 11.1965 on 1 procs for 1000 steps with 2000 atoms Performance: 7.717 ns/day, 3.110 hours/ns, 89.314 timesteps/s, 178.627 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.044 | 11.044 | 11.044 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062269 | 0.062269 | 0.062269 | 0.0 | 0.56 Output | 5.2288e-05 | 5.2288e-05 | 5.2288e-05 | 0.0 | 0.00 Modify | 0.0709 | 0.0709 | 0.0709 | 0.0 | 0.63 Other | | 0.0195 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78995e+06 ave 2.78995e+06 max 2.78995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789948 Ave neighs/atom = 1394.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153149974893, Press = 163.028614319206 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 445000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 445000 -64996.117 -64996.117 -65060.194 -65060.194 247.98427 247.98427 51973.762 51973.762 -12625.279 -12625.279 446000 -64992.987 -64992.987 -65057.511 -65057.511 249.71478 249.71478 51964.711 51964.711 -9493.9609 -9493.9609 Loop time of 11.9272 on 1 procs for 1000 steps with 2000 atoms Performance: 7.244 ns/day, 3.313 hours/ns, 83.842 timesteps/s, 167.684 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.769 | 11.769 | 11.769 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06407 | 0.06407 | 0.06407 | 0.0 | 0.54 Output | 3.6348e-05 | 3.6348e-05 | 3.6348e-05 | 0.0 | 0.00 Modify | 0.074629 | 0.074629 | 0.074629 | 0.0 | 0.63 Other | | 0.01957 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79082e+06 ave 2.79082e+06 max 2.79082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790824 Ave neighs/atom = 1395.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151697048502, Press = 156.476335399076 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 446000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 446000 -64992.987 -64992.987 -65057.511 -65057.511 249.71478 249.71478 51964.711 51964.711 -9493.9609 -9493.9609 447000 -64989.969 -64989.969 -65056.758 -65056.758 258.4824 258.4824 51937.144 51937.144 -566.34433 -566.34433 Loop time of 11.8215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.309 ns/day, 3.284 hours/ns, 84.592 timesteps/s, 169.183 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.654 | 11.654 | 11.654 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068892 | 0.068892 | 0.068892 | 0.0 | 0.58 Output | 0.0001101 | 0.0001101 | 0.0001101 | 0.0 | 0.00 Modify | 0.076131 | 0.076131 | 0.076131 | 0.0 | 0.64 Other | | 0.02247 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79134e+06 ave 2.79134e+06 max 2.79134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791344 Ave neighs/atom = 1395.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150592876157, Press = 150.494219421794 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 447000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 447000 -64989.969 -64989.969 -65056.758 -65056.758 258.4824 258.4824 51937.144 51937.144 -566.34433 -566.34433 448000 -64991.827 -64991.827 -65057.328 -65057.328 253.4971 253.4971 51919.546 51919.546 4810.4192 4810.4192 Loop time of 11.6215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.435 ns/day, 3.228 hours/ns, 86.048 timesteps/s, 172.095 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068979 | 0.068979 | 0.068979 | 0.0 | 0.59 Output | 4.2249e-05 | 4.2249e-05 | 4.2249e-05 | 0.0 | 0.00 Modify | 0.075336 | 0.075336 | 0.075336 | 0.0 | 0.65 Other | | 0.02225 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79257e+06 ave 2.79257e+06 max 2.79257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792572 Ave neighs/atom = 1396.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151176516627, Press = 148.95494293489 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 448000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 448000 -64991.827 -64991.827 -65057.328 -65057.328 253.4971 253.4971 51919.546 51919.546 4810.4192 4810.4192 449000 -64989.605 -64989.605 -65056.846 -65056.846 260.22896 260.22896 51910.562 51910.562 7566.1969 7566.1969 Loop time of 11.4547 on 1 procs for 1000 steps with 2000 atoms Performance: 7.543 ns/day, 3.182 hours/ns, 87.301 timesteps/s, 174.601 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.295 | 11.295 | 11.295 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064874 | 0.064874 | 0.064874 | 0.0 | 0.57 Output | 3.704e-05 | 3.704e-05 | 3.704e-05 | 0.0 | 0.00 Modify | 0.073819 | 0.073819 | 0.073819 | 0.0 | 0.64 Other | | 0.02047 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79328e+06 ave 2.79328e+06 max 2.79328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793282 Ave neighs/atom = 1396.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150828940202, Press = 151.285172003216 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 449000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 449000 -64989.605 -64989.605 -65056.846 -65056.846 260.22896 260.22896 51910.562 51910.562 7566.1969 7566.1969 450000 -64993.086 -64993.086 -65058.145 -65058.145 251.78515 251.78515 51887.198 51887.198 14546.12 14546.12 Loop time of 11.3914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.585 ns/day, 3.164 hours/ns, 87.786 timesteps/s, 175.571 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.233 | 11.233 | 11.233 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065026 | 0.065026 | 0.065026 | 0.0 | 0.57 Output | 5.3911e-05 | 5.3911e-05 | 5.3911e-05 | 0.0 | 0.00 Modify | 0.07322 | 0.07322 | 0.07322 | 0.0 | 0.64 Other | | 0.02034 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79422e+06 ave 2.79422e+06 max 2.79422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794220 Ave neighs/atom = 1397.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150803560602, Press = 157.251751650564 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 450000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 450000 -64993.086 -64993.086 -65058.145 -65058.145 251.78515 251.78515 51887.198 51887.198 14546.12 14546.12 451000 -64989.913 -64989.913 -65056.331 -65056.331 257.04742 257.04742 51867.41 51867.41 21243.88 21243.88 Loop time of 11.4754 on 1 procs for 1000 steps with 2000 atoms Performance: 7.529 ns/day, 3.188 hours/ns, 87.143 timesteps/s, 174.286 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.318 | 11.318 | 11.318 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064243 | 0.064243 | 0.064243 | 0.0 | 0.56 Output | 3.7089e-05 | 3.7089e-05 | 3.7089e-05 | 0.0 | 0.00 Modify | 0.07342 | 0.07342 | 0.07342 | 0.0 | 0.64 Other | | 0.02001 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79486e+06 ave 2.79486e+06 max 2.79486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794864 Ave neighs/atom = 1397.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150758226703, Press = 156.140416273933 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 451000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 451000 -64989.913 -64989.913 -65056.331 -65056.331 257.04742 257.04742 51867.41 51867.41 21243.88 21243.88 452000 -64989.256 -64989.256 -65056.945 -65056.945 261.96413 261.96413 51896.3 51896.3 11770.392 11770.392 Loop time of 11.8792 on 1 procs for 1000 steps with 2000 atoms Performance: 7.273 ns/day, 3.300 hours/ns, 84.181 timesteps/s, 168.362 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.717 | 11.717 | 11.717 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066862 | 0.066862 | 0.066862 | 0.0 | 0.56 Output | 4.0747e-05 | 4.0747e-05 | 4.0747e-05 | 0.0 | 0.00 Modify | 0.075259 | 0.075259 | 0.075259 | 0.0 | 0.63 Other | | 0.02029 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79634e+06 ave 2.79634e+06 max 2.79634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796344 Ave neighs/atom = 1398.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150322029657, Press = 158.719418141336 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 452000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 452000 -64989.256 -64989.256 -65056.945 -65056.945 261.96413 261.96413 51896.3 51896.3 11770.392 11770.392 453000 -64992.241 -64992.241 -65057.445 -65057.445 252.34328 252.34328 51919.964 51919.964 4524.0301 4524.0301 Loop time of 11.6833 on 1 procs for 1000 steps with 2000 atoms Performance: 7.395 ns/day, 3.245 hours/ns, 85.592 timesteps/s, 171.185 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0715 | 0.0715 | 0.0715 | 0.0 | 0.61 Output | 0.00014908 | 0.00014908 | 0.00014908 | 0.0 | 0.00 Modify | 0.07724 | 0.07724 | 0.07724 | 0.0 | 0.66 Other | | 0.02306 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79485e+06 ave 2.79485e+06 max 2.79485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794846 Ave neighs/atom = 1397.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14878175517, Press = 162.252518701567 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 453000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 453000 -64992.241 -64992.241 -65057.445 -65057.445 252.34328 252.34328 51919.964 51919.964 4524.0301 4524.0301 454000 -64995.785 -64995.785 -65058.126 -65058.126 241.26496 241.26496 51937.53 51937.53 -1232.261 -1232.261 Loop time of 11.67 on 1 procs for 1000 steps with 2000 atoms Performance: 7.404 ns/day, 3.242 hours/ns, 85.690 timesteps/s, 171.379 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.503 | 11.503 | 11.503 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068803 | 0.068803 | 0.068803 | 0.0 | 0.59 Output | 3.8211e-05 | 3.8211e-05 | 3.8211e-05 | 0.0 | 0.00 Modify | 0.075732 | 0.075732 | 0.075732 | 0.0 | 0.65 Other | | 0.02211 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79351e+06 ave 2.79351e+06 max 2.79351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793510 Ave neighs/atom = 1396.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149346680947, Press = 161.926626334844 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 454000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 454000 -64995.785 -64995.785 -65058.126 -65058.126 241.26496 241.26496 51937.53 51937.53 -1232.261 -1232.261 455000 -64994.376 -64994.376 -65057.587 -65057.587 244.63484 244.63484 51964.011 51964.011 -9183.0933 -9183.0933 Loop time of 11.4833 on 1 procs for 1000 steps with 2000 atoms Performance: 7.524 ns/day, 3.190 hours/ns, 87.083 timesteps/s, 174.166 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.32 | 11.32 | 11.32 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066709 | 0.066709 | 0.066709 | 0.0 | 0.58 Output | 7.1574e-05 | 7.1574e-05 | 7.1574e-05 | 0.0 | 0.00 Modify | 0.075161 | 0.075161 | 0.075161 | 0.0 | 0.65 Other | | 0.02188 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79281e+06 ave 2.79281e+06 max 2.79281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792806 Ave neighs/atom = 1396.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150187370295, Press = 158.258500533256 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 455000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 455000 -64994.376 -64994.376 -65057.587 -65057.587 244.63484 244.63484 51964.011 51964.011 -9183.0933 -9183.0933 456000 -64987.649 -64987.649 -65054.48 -65054.48 258.64242 258.64242 52017.688 52017.688 -25504.699 -25504.699 Loop time of 11.5889 on 1 procs for 1000 steps with 2000 atoms Performance: 7.455 ns/day, 3.219 hours/ns, 86.290 timesteps/s, 172.580 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.431 | 11.431 | 11.431 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064112 | 0.064112 | 0.064112 | 0.0 | 0.55 Output | 5.2088e-05 | 5.2088e-05 | 5.2088e-05 | 0.0 | 0.00 Modify | 0.073698 | 0.073698 | 0.073698 | 0.0 | 0.64 Other | | 0.02022 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79111e+06 ave 2.79111e+06 max 2.79111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791112 Ave neighs/atom = 1395.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150911297947, Press = 159.322325466922 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 456000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 456000 -64987.649 -64987.649 -65054.48 -65054.48 258.64242 258.64242 52017.688 52017.688 -25504.699 -25504.699 457000 -64992.695 -64992.695 -65057.698 -65057.698 251.56666 251.56666 52007.743 52007.743 -22770.657 -22770.657 Loop time of 11.7902 on 1 procs for 1000 steps with 2000 atoms Performance: 7.328 ns/day, 3.275 hours/ns, 84.816 timesteps/s, 169.632 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.631 | 11.631 | 11.631 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064314 | 0.064314 | 0.064314 | 0.0 | 0.55 Output | 3.7421e-05 | 3.7421e-05 | 3.7421e-05 | 0.0 | 0.00 Modify | 0.075443 | 0.075443 | 0.075443 | 0.0 | 0.64 Other | | 0.01981 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78876e+06 ave 2.78876e+06 max 2.78876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788764 Ave neighs/atom = 1394.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151204065414, Press = 160.132836297428 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 457000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 457000 -64992.695 -64992.695 -65057.698 -65057.698 251.56666 251.56666 52007.743 52007.743 -22770.657 -22770.657 458000 -64990.172 -64990.172 -65056.781 -65056.781 257.78548 257.78548 51985.852 51985.852 -15988.742 -15988.742 Loop time of 11.4065 on 1 procs for 1000 steps with 2000 atoms Performance: 7.575 ns/day, 3.168 hours/ns, 87.669 timesteps/s, 175.339 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.244 | 11.244 | 11.244 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067464 | 0.067464 | 0.067464 | 0.0 | 0.59 Output | 5.5835e-05 | 5.5835e-05 | 5.5835e-05 | 0.0 | 0.00 Modify | 0.073774 | 0.073774 | 0.073774 | 0.0 | 0.65 Other | | 0.02166 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78936e+06 ave 2.78936e+06 max 2.78936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789358 Ave neighs/atom = 1394.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150757006092, Press = 158.942332130787 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 458000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 458000 -64990.172 -64990.172 -65056.781 -65056.781 257.78548 257.78548 51985.852 51985.852 -15988.742 -15988.742 459000 -64993.023 -64993.023 -65058.337 -65058.337 252.77184 252.77184 51961.813 51961.813 -8745.1886 -8745.1886 Loop time of 11.4021 on 1 procs for 1000 steps with 2000 atoms Performance: 7.578 ns/day, 3.167 hours/ns, 87.703 timesteps/s, 175.406 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.238 | 11.238 | 11.238 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067317 | 0.067317 | 0.067317 | 0.0 | 0.59 Output | 0.00016561 | 0.00016561 | 0.00016561 | 0.0 | 0.00 Modify | 0.074485 | 0.074485 | 0.074485 | 0.0 | 0.65 Other | | 0.02227 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79022e+06 ave 2.79022e+06 max 2.79022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790224 Ave neighs/atom = 1395.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150627972138, Press = 151.423673081922 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 459000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 459000 -64993.023 -64993.023 -65058.337 -65058.337 252.77184 252.77184 51961.813 51961.813 -8745.1886 -8745.1886 460000 -64989.516 -64989.516 -65056.187 -65056.187 258.02492 258.02492 51947.637 51947.637 -3828.5409 -3828.5409 Loop time of 11.4781 on 1 procs for 1000 steps with 2000 atoms Performance: 7.527 ns/day, 3.188 hours/ns, 87.122 timesteps/s, 174.245 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.314 | 11.314 | 11.314 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067615 | 0.067615 | 0.067615 | 0.0 | 0.59 Output | 6.3379e-05 | 6.3379e-05 | 6.3379e-05 | 0.0 | 0.00 Modify | 0.073925 | 0.073925 | 0.073925 | 0.0 | 0.64 Other | | 0.02232 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79146e+06 ave 2.79146e+06 max 2.79146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791462 Ave neighs/atom = 1395.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150012773992, Press = 148.862297378753 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 460000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 460000 -64989.516 -64989.516 -65056.187 -65056.187 258.02492 258.02492 51947.637 51947.637 -3828.5409 -3828.5409 461000 -64992.325 -64992.325 -65057.591 -65057.591 252.58701 252.58701 51925.093 51925.093 2798.9071 2798.9071 Loop time of 11.2892 on 1 procs for 1000 steps with 2000 atoms Performance: 7.653 ns/day, 3.136 hours/ns, 88.580 timesteps/s, 177.160 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066571 | 0.066571 | 0.066571 | 0.0 | 0.59 Output | 4.5876e-05 | 4.5876e-05 | 4.5876e-05 | 0.0 | 0.00 Modify | 0.072646 | 0.072646 | 0.072646 | 0.0 | 0.64 Other | | 0.02113 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79215e+06 ave 2.79215e+06 max 2.79215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792146 Ave neighs/atom = 1396.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150680650354, Press = 150.957942525111 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 461000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 461000 -64992.325 -64992.325 -65057.591 -65057.591 252.58701 252.58701 51925.093 51925.093 2798.9071 2798.9071 462000 -64992.617 -64992.617 -65058.001 -65058.001 253.03921 253.03921 51908.932 51908.932 7826.6713 7826.6713 Loop time of 11.3098 on 1 procs for 1000 steps with 2000 atoms Performance: 7.639 ns/day, 3.142 hours/ns, 88.419 timesteps/s, 176.838 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.153 | 11.153 | 11.153 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063593 | 0.063593 | 0.063593 | 0.0 | 0.56 Output | 3.8952e-05 | 3.8952e-05 | 3.8952e-05 | 0.0 | 0.00 Modify | 0.072864 | 0.072864 | 0.072864 | 0.0 | 0.64 Other | | 0.02002 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79322e+06 ave 2.79322e+06 max 2.79322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793220 Ave neighs/atom = 1396.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150638824377, Press = 151.505174873194 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 462000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 462000 -64992.617 -64992.617 -65058.001 -65058.001 253.03921 253.03921 51908.932 51908.932 7826.6713 7826.6713 463000 -64993.108 -64993.108 -65058.013 -65058.013 251.19044 251.19044 51892.399 51892.399 13128.75 13128.75 Loop time of 11.2169 on 1 procs for 1000 steps with 2000 atoms Performance: 7.703 ns/day, 3.116 hours/ns, 89.152 timesteps/s, 178.303 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.065 | 11.065 | 11.065 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061694 | 0.061694 | 0.061694 | 0.0 | 0.55 Output | 3.7751e-05 | 3.7751e-05 | 3.7751e-05 | 0.0 | 0.00 Modify | 0.070919 | 0.070919 | 0.070919 | 0.0 | 0.63 Other | | 0.01903 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16562 ave 16562 max 16562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79439e+06 ave 2.79439e+06 max 2.79439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794390 Ave neighs/atom = 1397.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150250319031, Press = 158.330618571725 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 463000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 463000 -64993.108 -64993.108 -65058.013 -65058.013 251.19044 251.19044 51892.399 51892.399 13128.75 13128.75 464000 -64991.846 -64991.846 -65055.731 -65055.731 247.24135 247.24135 51868.442 51868.442 21122.528 21122.528 Loop time of 11.3851 on 1 procs for 1000 steps with 2000 atoms Performance: 7.589 ns/day, 3.163 hours/ns, 87.834 timesteps/s, 175.668 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.234 | 11.234 | 11.234 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06139 | 0.06139 | 0.06139 | 0.0 | 0.54 Output | 4.1658e-05 | 4.1658e-05 | 4.1658e-05 | 0.0 | 0.00 Modify | 0.071088 | 0.071088 | 0.071088 | 0.0 | 0.62 Other | | 0.01857 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79479e+06 ave 2.79479e+06 max 2.79479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794790 Ave neighs/atom = 1397.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150368346896, Press = 162.090644228066 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 464000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 464000 -64991.846 -64991.846 -65055.731 -65055.731 247.24135 247.24135 51868.442 51868.442 21122.528 21122.528 465000 -64993.52 -64993.52 -65057.12 -65057.12 246.13671 246.13671 51830.984 51830.984 32631.569 32631.569 Loop time of 11.3933 on 1 procs for 1000 steps with 2000 atoms Performance: 7.583 ns/day, 3.165 hours/ns, 87.771 timesteps/s, 175.542 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061145 | 0.061145 | 0.061145 | 0.0 | 0.54 Output | 3.8903e-05 | 3.8903e-05 | 3.8903e-05 | 0.0 | 0.00 Modify | 0.071131 | 0.071131 | 0.071131 | 0.0 | 0.62 Other | | 0.01815 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7963e+06 ave 2.7963e+06 max 2.7963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796296 Ave neighs/atom = 1398.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150342186707, Press = 161.603521652169 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 465000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 465000 -64993.52 -64993.52 -65057.12 -65057.12 246.13671 246.13671 51830.984 51830.984 32631.569 32631.569 466000 -64989.137 -64989.137 -65057.05 -65057.05 262.83122 262.83122 51905.412 51905.412 9164.2098 9164.2098 Loop time of 11.5718 on 1 procs for 1000 steps with 2000 atoms Performance: 7.466 ns/day, 3.214 hours/ns, 86.417 timesteps/s, 172.833 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.424 | 11.424 | 11.424 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059472 | 0.059472 | 0.059472 | 0.0 | 0.51 Output | 5.7798e-05 | 5.7798e-05 | 5.7798e-05 | 0.0 | 0.00 Modify | 0.071374 | 0.071374 | 0.071374 | 0.0 | 0.62 Other | | 0.01698 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79765e+06 ave 2.79765e+06 max 2.79765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797650 Ave neighs/atom = 1398.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149438014971, Press = 166.769614380738 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 466000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 466000 -64989.137 -64989.137 -65057.05 -65057.05 262.83122 262.83122 51905.412 51905.412 9164.2098 9164.2098 467000 -64990.413 -64990.413 -65058.935 -65058.935 265.18863 265.18863 51927.289 51927.289 2216.1629 2216.1629 Loop time of 11.333 on 1 procs for 1000 steps with 2000 atoms Performance: 7.624 ns/day, 3.148 hours/ns, 88.238 timesteps/s, 176.475 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.185 | 11.185 | 11.185 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059664 | 0.059664 | 0.059664 | 0.0 | 0.53 Output | 3.6799e-05 | 3.6799e-05 | 3.6799e-05 | 0.0 | 0.00 Modify | 0.070516 | 0.070516 | 0.070516 | 0.0 | 0.62 Other | | 0.01746 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79424e+06 ave 2.79424e+06 max 2.79424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794240 Ave neighs/atom = 1397.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150602276795, Press = 169.402172661275 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 467000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 467000 -64990.413 -64990.413 -65058.935 -65058.935 265.18863 265.18863 51927.289 51927.289 2216.1629 2216.1629 468000 -64993.034 -64993.034 -65059.23 -65059.23 256.18436 256.18436 51944.95 51944.95 -3366.9309 -3366.9309 Loop time of 11.4385 on 1 procs for 1000 steps with 2000 atoms Performance: 7.553 ns/day, 3.177 hours/ns, 87.424 timesteps/s, 174.848 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.293 | 11.293 | 11.293 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05887 | 0.05887 | 0.05887 | 0.0 | 0.51 Output | 3.8382e-05 | 3.8382e-05 | 3.8382e-05 | 0.0 | 0.00 Modify | 0.070201 | 0.070201 | 0.070201 | 0.0 | 0.61 Other | | 0.01641 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79323e+06 ave 2.79323e+06 max 2.79323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793230 Ave neighs/atom = 1396.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151737779047, Press = 168.326496505493 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 468000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 468000 -64993.034 -64993.034 -65059.23 -65059.23 256.18436 256.18436 51944.95 51944.95 -3366.9309 -3366.9309 469000 -64992.455 -64992.455 -65058.719 -65058.719 256.44491 256.44491 51960.095 51960.095 -8217.0091 -8217.0091 Loop time of 11.3099 on 1 procs for 1000 steps with 2000 atoms Performance: 7.639 ns/day, 3.142 hours/ns, 88.418 timesteps/s, 176.837 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.163 | 11.163 | 11.163 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059543 | 0.059543 | 0.059543 | 0.0 | 0.53 Output | 3.6448e-05 | 3.6448e-05 | 3.6448e-05 | 0.0 | 0.00 Modify | 0.070095 | 0.070095 | 0.070095 | 0.0 | 0.62 Other | | 0.01727 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79216e+06 ave 2.79216e+06 max 2.79216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792162 Ave neighs/atom = 1396.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15154575546, Press = 170.487113816636 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 469000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 469000 -64992.455 -64992.455 -65058.719 -65058.719 256.44491 256.44491 51960.095 51960.095 -8217.0091 -8217.0091 470000 -64988.936 -64988.936 -65056.055 -65056.055 259.75605 259.75605 51959.19 51959.19 -7501.8067 -7501.8067 Loop time of 11.4718 on 1 procs for 1000 steps with 2000 atoms Performance: 7.531 ns/day, 3.187 hours/ns, 87.170 timesteps/s, 174.340 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.32 | 11.32 | 11.32 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061673 | 0.061673 | 0.061673 | 0.0 | 0.54 Output | 4.2089e-05 | 4.2089e-05 | 4.2089e-05 | 0.0 | 0.00 Modify | 0.071621 | 0.071621 | 0.071621 | 0.0 | 0.62 Other | | 0.01864 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79169e+06 ave 2.79169e+06 max 2.79169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791690 Ave neighs/atom = 1395.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151494813352, Press = 164.093199453344 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 470000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 470000 -64988.936 -64988.936 -65056.055 -65056.055 259.75605 259.75605 51959.19 51959.19 -7501.8067 -7501.8067 471000 -64992.357 -64992.357 -65056.99 -65056.99 250.13542 250.13542 51963.448 51963.448 -8945.5854 -8945.5854 Loop time of 11.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.657 ns/day, 3.135 hours/ns, 88.619 timesteps/s, 177.239 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.135 | 11.135 | 11.135 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060203 | 0.060203 | 0.060203 | 0.0 | 0.53 Output | 5.3821e-05 | 5.3821e-05 | 5.3821e-05 | 0.0 | 0.00 Modify | 0.070927 | 0.070927 | 0.070927 | 0.0 | 0.63 Other | | 0.01849 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79158e+06 ave 2.79158e+06 max 2.79158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791582 Ave neighs/atom = 1395.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152029917201, Press = 166.001882946566 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 471000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 471000 -64992.357 -64992.357 -65056.99 -65056.99 250.13542 250.13542 51963.448 51963.448 -8945.5854 -8945.5854 472000 -64991.405 -64991.405 -65057.383 -65057.383 255.34301 255.34301 51971.451 51971.451 -11605.838 -11605.838 Loop time of 11.5345 on 1 procs for 1000 steps with 2000 atoms Performance: 7.491 ns/day, 3.204 hours/ns, 86.697 timesteps/s, 173.393 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.385 | 11.385 | 11.385 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060259 | 0.060259 | 0.060259 | 0.0 | 0.52 Output | 4.784e-05 | 4.784e-05 | 4.784e-05 | 0.0 | 0.00 Modify | 0.071212 | 0.071212 | 0.071212 | 0.0 | 0.62 Other | | 0.01748 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79148e+06 ave 2.79148e+06 max 2.79148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791484 Ave neighs/atom = 1395.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152783291683, Press = 169.482764560755 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 472000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 472000 -64991.405 -64991.405 -65057.383 -65057.383 255.34301 255.34301 51971.451 51971.451 -11605.838 -11605.838 473000 -64991.194 -64991.194 -65056.184 -65056.184 251.51511 251.51511 51949.564 51949.564 -4475.1452 -4475.1452 Loop time of 11.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.567 ns/day, 3.172 hours/ns, 87.576 timesteps/s, 175.153 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.266 | 11.266 | 11.266 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061584 | 0.061584 | 0.061584 | 0.0 | 0.54 Output | 4.7108e-05 | 4.7108e-05 | 4.7108e-05 | 0.0 | 0.00 Modify | 0.071958 | 0.071958 | 0.071958 | 0.0 | 0.63 Other | | 0.01899 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79119e+06 ave 2.79119e+06 max 2.79119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791194 Ave neighs/atom = 1395.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153441598543, Press = 162.759732444433 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 473000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 473000 -64991.194 -64991.194 -65056.184 -65056.184 251.51511 251.51511 51949.564 51949.564 -4475.1452 -4475.1452 474000 -64991.711 -64991.711 -65057.689 -65057.689 255.3443 255.3443 51934.79 51934.79 -95.573584 -95.573584 Loop time of 11.705 on 1 procs for 1000 steps with 2000 atoms Performance: 7.381 ns/day, 3.251 hours/ns, 85.434 timesteps/s, 170.867 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.542 | 11.542 | 11.542 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067686 | 0.067686 | 0.067686 | 0.0 | 0.58 Output | 3.8111e-05 | 3.8111e-05 | 3.8111e-05 | 0.0 | 0.00 Modify | 0.074825 | 0.074825 | 0.074825 | 0.0 | 0.64 Other | | 0.0209 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79223e+06 ave 2.79223e+06 max 2.79223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792228 Ave neighs/atom = 1396.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153391907778, Press = 166.068124194404 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 474000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 474000 -64991.711 -64991.711 -65057.689 -65057.689 255.3443 255.3443 51934.79 51934.79 -95.573584 -95.573584 475000 -64993.808 -64993.808 -65058.348 -65058.348 249.7755 249.7755 51925.026 51925.026 3111.2527 3111.2527 Loop time of 11.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 7.319 ns/day, 3.279 hours/ns, 84.707 timesteps/s, 169.413 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.64 | 11.64 | 11.64 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068072 | 0.068072 | 0.068072 | 0.0 | 0.58 Output | 3.9333e-05 | 3.9333e-05 | 3.9333e-05 | 0.0 | 0.00 Modify | 0.075347 | 0.075347 | 0.075347 | 0.0 | 0.64 Other | | 0.0219 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79288e+06 ave 2.79288e+06 max 2.79288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792884 Ave neighs/atom = 1396.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152600994798, Press = 163.076738952584 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 475000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 475000 -64993.808 -64993.808 -65058.348 -65058.348 249.7755 249.7755 51925.026 51925.026 3111.2527 3111.2527 476000 -64993.352 -64993.352 -65057.445 -65057.445 248.04538 248.04538 51920.275 51920.275 4577.2445 4577.2445 Loop time of 11.2637 on 1 procs for 1000 steps with 2000 atoms Performance: 7.671 ns/day, 3.129 hours/ns, 88.781 timesteps/s, 177.562 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06666 | 0.06666 | 0.06666 | 0.0 | 0.59 Output | 6.2648e-05 | 6.2648e-05 | 6.2648e-05 | 0.0 | 0.00 Modify | 0.07258 | 0.07258 | 0.07258 | 0.0 | 0.64 Other | | 0.02131 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79281e+06 ave 2.79281e+06 max 2.79281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792806 Ave neighs/atom = 1396.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153009033634, Press = 154.506603117211 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 476000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 476000 -64993.352 -64993.352 -65057.445 -65057.445 248.04538 248.04538 51920.275 51920.275 4577.2445 4577.2445 477000 -64990.183 -64990.183 -65057.298 -65057.298 259.74405 259.74405 51922.769 51922.769 3858.6437 3858.6437 Loop time of 11.3185 on 1 procs for 1000 steps with 2000 atoms Performance: 7.634 ns/day, 3.144 hours/ns, 88.351 timesteps/s, 176.702 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.161 | 11.161 | 11.161 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064664 | 0.064664 | 0.064664 | 0.0 | 0.57 Output | 4.5805e-05 | 4.5805e-05 | 4.5805e-05 | 0.0 | 0.00 Modify | 0.072167 | 0.072167 | 0.072167 | 0.0 | 0.64 Other | | 0.02049 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79341e+06 ave 2.79341e+06 max 2.79341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793406 Ave neighs/atom = 1396.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153381866799, Press = 155.472221012577 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 477000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 477000 -64990.183 -64990.183 -65057.298 -65057.298 259.74405 259.74405 51922.769 51922.769 3858.6437 3858.6437 478000 -64990.623 -64990.623 -65056.281 -65056.281 254.1005 254.1005 51876.314 51876.314 18568.945 18568.945 Loop time of 11.8463 on 1 procs for 1000 steps with 2000 atoms Performance: 7.293 ns/day, 3.291 hours/ns, 84.414 timesteps/s, 168.829 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.686 | 11.686 | 11.686 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066042 | 0.066042 | 0.066042 | 0.0 | 0.56 Output | 4.0195e-05 | 4.0195e-05 | 4.0195e-05 | 0.0 | 0.00 Modify | 0.074346 | 0.074346 | 0.074346 | 0.0 | 0.63 Other | | 0.02039 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79338e+06 ave 2.79338e+06 max 2.79338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793384 Ave neighs/atom = 1396.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153311553708, Press = 158.788961580472 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 478000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 478000 -64990.623 -64990.623 -65056.281 -65056.281 254.1005 254.1005 51876.314 51876.314 18568.945 18568.945 479000 -64994.051 -64994.051 -65057.834 -65057.834 246.84667 246.84667 51890.876 51890.876 13543.367 13543.367 Loop time of 11.4356 on 1 procs for 1000 steps with 2000 atoms Performance: 7.555 ns/day, 3.177 hours/ns, 87.446 timesteps/s, 174.893 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064291 | 0.064291 | 0.064291 | 0.0 | 0.56 Output | 3.7099e-05 | 3.7099e-05 | 3.7099e-05 | 0.0 | 0.00 Modify | 0.072318 | 0.072318 | 0.072318 | 0.0 | 0.63 Other | | 0.02038 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79567e+06 ave 2.79567e+06 max 2.79567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795670 Ave neighs/atom = 1397.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152582219123, Press = 167.302989623101 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 479000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 479000 -64994.051 -64994.051 -65057.834 -65057.834 246.84667 246.84667 51890.876 51890.876 13543.367 13543.367 480000 -64991.105 -64991.105 -65055.86 -65055.86 250.60883 250.60883 51931.006 51931.006 1508.7564 1508.7564 Loop time of 11.9132 on 1 procs for 1000 steps with 2000 atoms Performance: 7.252 ns/day, 3.309 hours/ns, 83.940 timesteps/s, 167.880 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.751 | 11.751 | 11.751 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066361 | 0.066361 | 0.066361 | 0.0 | 0.56 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.075593 | 0.075593 | 0.075593 | 0.0 | 0.63 Other | | 0.02036 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79515e+06 ave 2.79515e+06 max 2.79515e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795148 Ave neighs/atom = 1397.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152946381721, Press = 170.319177790646 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 480000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 480000 -64991.105 -64991.105 -65055.86 -65055.86 250.60883 250.60883 51931.006 51931.006 1508.7564 1508.7564 481000 -64989.781 -64989.781 -65055.243 -65055.243 253.34277 253.34277 51939.067 51939.067 -1292.203 -1292.203 Loop time of 11.4087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.573 ns/day, 3.169 hours/ns, 87.653 timesteps/s, 175.305 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.257 | 11.257 | 11.257 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061749 | 0.061749 | 0.061749 | 0.0 | 0.54 Output | 6.5092e-05 | 6.5092e-05 | 6.5092e-05 | 0.0 | 0.00 Modify | 0.071297 | 0.071297 | 0.071297 | 0.0 | 0.62 Other | | 0.01835 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7931e+06 ave 2.7931e+06 max 2.7931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793096 Ave neighs/atom = 1396.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153513120607, Press = 177.353137675293 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 481000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 481000 -64989.781 -64989.781 -65055.243 -65055.243 253.34277 253.34277 51939.067 51939.067 -1292.203 -1292.203 482000 -64991.653 -64991.653 -65057.396 -65057.396 254.43188 254.43188 51940.67 51940.67 -1659.954 -1659.954 Loop time of 11.5673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.451 timesteps/s, 172.901 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.416 | 11.416 | 11.416 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060979 | 0.060979 | 0.060979 | 0.0 | 0.53 Output | 3.5937e-05 | 3.5937e-05 | 3.5937e-05 | 0.0 | 0.00 Modify | 0.072333 | 0.072333 | 0.072333 | 0.0 | 0.63 Other | | 0.01791 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79257e+06 ave 2.79257e+06 max 2.79257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792572 Ave neighs/atom = 1396.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1527203051, Press = 172.539540967398 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 482000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 482000 -64991.653 -64991.653 -65057.396 -65057.396 254.43188 254.43188 51940.67 51940.67 -1659.954 -1659.954 483000 -64989.567 -64989.567 -65056.108 -65056.108 257.51813 257.51813 51980.155 51980.155 -13876.69 -13876.69 Loop time of 11.5276 on 1 procs for 1000 steps with 2000 atoms Performance: 7.495 ns/day, 3.202 hours/ns, 86.748 timesteps/s, 173.496 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.373 | 11.373 | 11.373 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062932 | 0.062932 | 0.062932 | 0.0 | 0.55 Output | 3.8252e-05 | 3.8252e-05 | 3.8252e-05 | 0.0 | 0.00 Modify | 0.072361 | 0.072361 | 0.072361 | 0.0 | 0.63 Other | | 0.01896 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79248e+06 ave 2.79248e+06 max 2.79248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792476 Ave neighs/atom = 1396.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152215523013, Press = 168.501654181951 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 483000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 483000 -64989.567 -64989.567 -65056.108 -65056.108 257.51813 257.51813 51980.155 51980.155 -13876.69 -13876.69 484000 -64993.389 -64993.389 -65059.694 -65059.694 256.61009 256.61009 51976.202 51976.202 -13488.297 -13488.297 Loop time of 11.7128 on 1 procs for 1000 steps with 2000 atoms Performance: 7.377 ns/day, 3.254 hours/ns, 85.377 timesteps/s, 170.754 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.553 | 11.553 | 11.553 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065202 | 0.065202 | 0.065202 | 0.0 | 0.56 Output | 3.712e-05 | 3.712e-05 | 3.712e-05 | 0.0 | 0.00 Modify | 0.074115 | 0.074115 | 0.074115 | 0.0 | 0.63 Other | | 0.02057 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7907e+06 ave 2.7907e+06 max 2.7907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790702 Ave neighs/atom = 1395.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15143428967, Press = 160.405236740116 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 484000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 484000 -64993.389 -64993.389 -65059.694 -65059.694 256.61009 256.61009 51976.202 51976.202 -13488.297 -13488.297 485000 -64994.575 -64994.575 -65058.772 -65058.772 248.44666 248.44666 52004.972 52004.972 -22151.75 -22151.75 Loop time of 11.3496 on 1 procs for 1000 steps with 2000 atoms Performance: 7.613 ns/day, 3.153 hours/ns, 88.109 timesteps/s, 176.218 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.21 | 11.21 | 11.21 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058034 | 0.058034 | 0.058034 | 0.0 | 0.51 Output | 4.4172e-05 | 4.4172e-05 | 4.4172e-05 | 0.0 | 0.00 Modify | 0.066407 | 0.066407 | 0.066407 | 0.0 | 0.59 Other | | 0.01505 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79088e+06 ave 2.79088e+06 max 2.79088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790878 Ave neighs/atom = 1395.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151690671844, Press = 164.754205128542 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 485000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 485000 -64994.575 -64994.575 -65058.772 -65058.772 248.44666 248.44666 52004.972 52004.972 -22151.75 -22151.75 486000 -64990.76 -64990.76 -65056.503 -65056.503 254.43371 254.43371 51964.364 51964.364 -9239.9417 -9239.9417 Loop time of 10.9958 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.943 timesteps/s, 181.887 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052801 | 0.052801 | 0.052801 | 0.0 | 0.48 Output | 4.5755e-05 | 4.5755e-05 | 4.5755e-05 | 0.0 | 0.00 Modify | 0.061208 | 0.061208 | 0.061208 | 0.0 | 0.56 Other | | 0.01203 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78924e+06 ave 2.78924e+06 max 2.78924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789236 Ave neighs/atom = 1394.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150872879483, Press = 163.558004289385 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 486000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 486000 -64990.76 -64990.76 -65056.503 -65056.503 254.43371 254.43371 51964.364 51964.364 -9239.9417 -9239.9417 487000 -64992.363 -64992.363 -65056.719 -65056.719 249.06403 249.06403 51943.151 51943.151 -2401.3058 -2401.3058 Loop time of 11.3655 on 1 procs for 1000 steps with 2000 atoms Performance: 7.602 ns/day, 3.157 hours/ns, 87.985 timesteps/s, 175.971 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.226 | 11.226 | 11.226 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057456 | 0.057456 | 0.057456 | 0.0 | 0.51 Output | 3.9654e-05 | 3.9654e-05 | 3.9654e-05 | 0.0 | 0.00 Modify | 0.066624 | 0.066624 | 0.066624 | 0.0 | 0.59 Other | | 0.0155 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79133e+06 ave 2.79133e+06 max 2.79133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791328 Ave neighs/atom = 1395.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150296871844, Press = 159.588289735433 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 487000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 487000 -64992.363 -64992.363 -65056.719 -65056.719 249.06403 249.06403 51943.151 51943.151 -2401.3058 -2401.3058 488000 -64995.218 -64995.218 -65058.838 -65058.838 246.21874 246.21874 51917.316 51917.316 5314.5039 5314.5039 Loop time of 12.0725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.157 ns/day, 3.353 hours/ns, 82.833 timesteps/s, 165.666 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.898 | 11.898 | 11.898 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071878 | 0.071878 | 0.071878 | 0.0 | 0.60 Output | 4.811e-05 | 4.811e-05 | 4.811e-05 | 0.0 | 0.00 Modify | 0.078541 | 0.078541 | 0.078541 | 0.0 | 0.65 Other | | 0.02394 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79253e+06 ave 2.79253e+06 max 2.79253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792526 Ave neighs/atom = 1396.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150048719052, Press = 162.831915065394 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 488000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 488000 -64995.218 -64995.218 -65058.838 -65058.838 246.21874 246.21874 51917.316 51917.316 5314.5039 5314.5039 489000 -64994.649 -64994.649 -65059.277 -65059.277 250.1177 250.1177 51916.028 51916.028 5690.3331 5690.3331 Loop time of 11.6178 on 1 procs for 1000 steps with 2000 atoms Performance: 7.437 ns/day, 3.227 hours/ns, 86.075 timesteps/s, 172.150 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066528 | 0.066528 | 0.066528 | 0.0 | 0.57 Output | 3.5327e-05 | 3.5327e-05 | 3.5327e-05 | 0.0 | 0.00 Modify | 0.075586 | 0.075586 | 0.075586 | 0.0 | 0.65 Other | | 0.02009 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79363e+06 ave 2.79363e+06 max 2.79363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793634 Ave neighs/atom = 1396.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149462482984, Press = 160.403538848661 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 489000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 489000 -64994.649 -64994.649 -65059.277 -65059.277 250.1177 250.1177 51916.028 51916.028 5690.3331 5690.3331 490000 -64990.073 -64990.073 -65057.087 -65057.087 259.3525 259.3525 51902.517 51902.517 10384.224 10384.224 Loop time of 11.3396 on 1 procs for 1000 steps with 2000 atoms Performance: 7.619 ns/day, 3.150 hours/ns, 88.186 timesteps/s, 176.373 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062935 | 0.062935 | 0.062935 | 0.0 | 0.55 Output | 5.6325e-05 | 5.6325e-05 | 5.6325e-05 | 0.0 | 0.00 Modify | 0.071457 | 0.071457 | 0.071457 | 0.0 | 0.63 Other | | 0.01917 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79348e+06 ave 2.79348e+06 max 2.79348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793478 Ave neighs/atom = 1396.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150318119253, Press = 164.000861058624 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 490000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 490000 -64990.073 -64990.073 -65057.087 -65057.087 259.3525 259.3525 51902.517 51902.517 10384.224 10384.224 491000 -64989.903 -64989.903 -65057.182 -65057.182 260.3739 260.3739 51869.439 51869.439 20444.264 20444.264 Loop time of 11.3706 on 1 procs for 1000 steps with 2000 atoms Performance: 7.599 ns/day, 3.158 hours/ns, 87.946 timesteps/s, 175.893 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.213 | 11.213 | 11.213 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064736 | 0.064736 | 0.064736 | 0.0 | 0.57 Output | 4.7189e-05 | 4.7189e-05 | 4.7189e-05 | 0.0 | 0.00 Modify | 0.072369 | 0.072369 | 0.072369 | 0.0 | 0.64 Other | | 0.02033 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79444e+06 ave 2.79444e+06 max 2.79444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794444 Ave neighs/atom = 1397.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150429665346, Press = 163.238824268658 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 491000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 491000 -64989.903 -64989.903 -65057.182 -65057.182 260.3739 260.3739 51869.439 51869.439 20444.264 20444.264 492000 -64989.142 -64989.142 -65056.26 -65056.26 259.75442 259.75442 51900.298 51900.298 10771.323 10771.323 Loop time of 11.3547 on 1 procs for 1000 steps with 2000 atoms Performance: 7.609 ns/day, 3.154 hours/ns, 88.069 timesteps/s, 176.139 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.199 | 11.199 | 11.199 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063879 | 0.063879 | 0.063879 | 0.0 | 0.56 Output | 3.6728e-05 | 3.6728e-05 | 3.6728e-05 | 0.0 | 0.00 Modify | 0.071872 | 0.071872 | 0.071872 | 0.0 | 0.63 Other | | 0.01965 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79588e+06 ave 2.79588e+06 max 2.79588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795876 Ave neighs/atom = 1397.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150422260729, Press = 164.91750471161 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 492000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 492000 -64989.142 -64989.142 -65056.26 -65056.26 259.75442 259.75442 51900.298 51900.298 10771.323 10771.323 493000 -64990.504 -64990.504 -65056.172 -65056.172 254.14336 254.14336 51883.588 51883.588 16365.106 16365.106 Loop time of 11.1636 on 1 procs for 1000 steps with 2000 atoms Performance: 7.739 ns/day, 3.101 hours/ns, 89.577 timesteps/s, 179.154 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.009 | 11.009 | 11.009 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063383 | 0.063383 | 0.063383 | 0.0 | 0.57 Output | 4.4964e-05 | 4.4964e-05 | 4.4964e-05 | 0.0 | 0.00 Modify | 0.070878 | 0.070878 | 0.070878 | 0.0 | 0.63 Other | | 0.01988 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79465e+06 ave 2.79465e+06 max 2.79465e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794652 Ave neighs/atom = 1397.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151098430115, Press = 165.229187195051 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 493000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 493000 -64990.504 -64990.504 -65056.172 -65056.172 254.14336 254.14336 51883.588 51883.588 16365.106 16365.106 494000 -64991.821 -64991.821 -65056.746 -65056.746 251.26585 251.26585 51921.867 51921.867 4069.6935 4069.6935 Loop time of 11.3681 on 1 procs for 1000 steps with 2000 atoms Performance: 7.600 ns/day, 3.158 hours/ns, 87.966 timesteps/s, 175.931 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.22 | 11.22 | 11.22 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05992 | 0.05992 | 0.05992 | 0.0 | 0.53 Output | 3.8081e-05 | 3.8081e-05 | 3.8081e-05 | 0.0 | 0.00 Modify | 0.070684 | 0.070684 | 0.070684 | 0.0 | 0.62 Other | | 0.0175 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79558e+06 ave 2.79558e+06 max 2.79558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795578 Ave neighs/atom = 1397.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151719194815, Press = 166.807678856144 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 494000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 494000 -64991.821 -64991.821 -65056.746 -65056.746 251.26585 251.26585 51921.867 51921.867 4069.6935 4069.6935 495000 -64994.613 -64994.613 -65058.509 -65058.509 247.28421 247.28421 51936.197 51936.197 -674.37412 -674.37412 Loop time of 11.3562 on 1 procs for 1000 steps with 2000 atoms Performance: 7.608 ns/day, 3.155 hours/ns, 88.057 timesteps/s, 176.115 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.199 | 11.199 | 11.199 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064793 | 0.064793 | 0.064793 | 0.0 | 0.57 Output | 3.7601e-05 | 3.7601e-05 | 3.7601e-05 | 0.0 | 0.00 Modify | 0.07207 | 0.07207 | 0.07207 | 0.0 | 0.63 Other | | 0.02034 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79354e+06 ave 2.79354e+06 max 2.79354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793538 Ave neighs/atom = 1396.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153188135763, Press = 167.751003360613 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 495000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 495000 -64994.613 -64994.613 -65058.509 -65058.509 247.28421 247.28421 51936.197 51936.197 -674.37412 -674.37412 496000 -64991.952 -64991.952 -65057.841 -65057.841 254.99657 254.99657 51954.676 51954.676 -6371.8726 -6371.8726 Loop time of 11.0756 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.077 hours/ns, 90.289 timesteps/s, 180.577 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059762 | 0.059762 | 0.059762 | 0.0 | 0.54 Output | 3.7751e-05 | 3.7751e-05 | 3.7751e-05 | 0.0 | 0.00 Modify | 0.069295 | 0.069295 | 0.069295 | 0.0 | 0.63 Other | | 0.01804 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79249e+06 ave 2.79249e+06 max 2.79249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792488 Ave neighs/atom = 1396.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153315424024, Press = 165.668786296732 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 496000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 496000 -64991.952 -64991.952 -65057.841 -65057.841 254.99657 254.99657 51954.676 51954.676 -6371.8726 -6371.8726 497000 -64992.74 -64992.74 -65057.942 -65057.942 252.34138 252.34138 51977.868 51977.868 -13672.079 -13672.079 Loop time of 11.0965 on 1 procs for 1000 steps with 2000 atoms Performance: 7.786 ns/day, 3.082 hours/ns, 90.119 timesteps/s, 180.238 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058532 | 0.058532 | 0.058532 | 0.0 | 0.53 Output | 5.4873e-05 | 5.4873e-05 | 5.4873e-05 | 0.0 | 0.00 Modify | 0.069346 | 0.069346 | 0.069346 | 0.0 | 0.62 Other | | 0.01722 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79177e+06 ave 2.79177e+06 max 2.79177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791774 Ave neighs/atom = 1395.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153518438229, Press = 158.115064062201 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 497000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 497000 -64992.74 -64992.74 -65057.942 -65057.942 252.34138 252.34138 51977.868 51977.868 -13672.079 -13672.079 498000 -64990.465 -64990.465 -65056.085 -65056.085 253.95928 253.95928 51974.632 51974.632 -12203.566 -12203.566 Loop time of 11.0802 on 1 procs for 1000 steps with 2000 atoms Performance: 7.798 ns/day, 3.078 hours/ns, 90.251 timesteps/s, 180.503 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.936 | 10.936 | 10.936 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05854 | 0.05854 | 0.05854 | 0.0 | 0.53 Output | 3.7811e-05 | 3.7811e-05 | 3.7811e-05 | 0.0 | 0.00 Modify | 0.068349 | 0.068349 | 0.068349 | 0.0 | 0.62 Other | | 0.01685 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79078e+06 ave 2.79078e+06 max 2.79078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790780 Ave neighs/atom = 1395.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154447370311, Press = 158.796487174162 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 498000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 498000 -64990.465 -64990.465 -65056.085 -65056.085 253.95928 253.95928 51974.632 51974.632 -12203.566 -12203.566 499000 -64987.946 -64987.946 -65054.838 -65054.838 258.88002 258.88002 51983.24 51983.24 -14690.406 -14690.406 Loop time of 11.4425 on 1 procs for 1000 steps with 2000 atoms Performance: 7.551 ns/day, 3.178 hours/ns, 87.394 timesteps/s, 174.787 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063959 | 0.063959 | 0.063959 | 0.0 | 0.56 Output | 3.8603e-05 | 3.8603e-05 | 3.8603e-05 | 0.0 | 0.00 Modify | 0.072857 | 0.072857 | 0.072857 | 0.0 | 0.64 Other | | 0.02045 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7909e+06 ave 2.7909e+06 max 2.7909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790904 Ave neighs/atom = 1395.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153269780817, Press = 152.960583328314 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 499000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 499000 -64987.946 -64987.946 -65054.838 -65054.838 258.88002 258.88002 51983.24 51983.24 -14690.406 -14690.406 500000 -64990.696 -64990.696 -65057.345 -65057.345 257.9351 257.9351 52011.372 52011.372 -24128.431 -24128.431 Loop time of 11.141 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.758 timesteps/s, 179.517 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.988 | 10.988 | 10.988 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063027 | 0.063027 | 0.063027 | 0.0 | 0.57 Output | 3.735e-05 | 3.735e-05 | 3.735e-05 | 0.0 | 0.00 Modify | 0.070559 | 0.070559 | 0.070559 | 0.0 | 0.63 Other | | 0.01943 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79059e+06 ave 2.79059e+06 max 2.79059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790594 Ave neighs/atom = 1395.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152548101833, Press = 151.812823005372 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 500000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 500000 -64990.696 -64990.696 -65057.345 -65057.345 257.9351 257.9351 52011.372 52011.372 -24128.431 -24128.431 501000 -64990.281 -64990.281 -65056.273 -65056.273 255.39445 255.39445 51956.546 51956.546 -6899.0376 -6899.0376 Loop time of 11.3297 on 1 procs for 1000 steps with 2000 atoms Performance: 7.626 ns/day, 3.147 hours/ns, 88.264 timesteps/s, 176.527 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.176 | 11.176 | 11.176 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062636 | 0.062636 | 0.062636 | 0.0 | 0.55 Output | 4.2028e-05 | 4.2028e-05 | 4.2028e-05 | 0.0 | 0.00 Modify | 0.071846 | 0.071846 | 0.071846 | 0.0 | 0.63 Other | | 0.01925 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78923e+06 ave 2.78923e+06 max 2.78923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789230 Ave neighs/atom = 1394.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15232409487, Press = 150.106329011272 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 501000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 501000 -64990.281 -64990.281 -65056.273 -65056.273 255.39445 255.39445 51956.546 51956.546 -6899.0376 -6899.0376 502000 -64989.684 -64989.684 -65056.286 -65056.286 257.75834 257.75834 51936.719 51936.719 -463.63723 -463.63723 Loop time of 11.696 on 1 procs for 1000 steps with 2000 atoms Performance: 7.387 ns/day, 3.249 hours/ns, 85.499 timesteps/s, 170.999 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.53 | 11.53 | 11.53 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068729 | 0.068729 | 0.068729 | 0.0 | 0.59 Output | 5.4523e-05 | 5.4523e-05 | 5.4523e-05 | 0.0 | 0.00 Modify | 0.074737 | 0.074737 | 0.074737 | 0.0 | 0.64 Other | | 0.02215 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7918e+06 ave 2.7918e+06 max 2.7918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791802 Ave neighs/atom = 1395.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152129252763, Press = 150.336944183737 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 502000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 502000 -64989.684 -64989.684 -65056.286 -65056.286 257.75834 257.75834 51936.719 51936.719 -463.63723 -463.63723 503000 -64993.195 -64993.195 -65058.113 -65058.113 251.24267 251.24267 51913.997 51913.997 6032.987 6032.987 Loop time of 11.3129 on 1 procs for 1000 steps with 2000 atoms Performance: 7.637 ns/day, 3.142 hours/ns, 88.394 timesteps/s, 176.789 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060887 | 0.060887 | 0.060887 | 0.0 | 0.54 Output | 3.6979e-05 | 3.6979e-05 | 3.6979e-05 | 0.0 | 0.00 Modify | 0.071454 | 0.071454 | 0.071454 | 0.0 | 0.63 Other | | 0.01824 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79262e+06 ave 2.79262e+06 max 2.79262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792618 Ave neighs/atom = 1396.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152020073899, Press = 152.994218416728 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 503000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 503000 -64993.195 -64993.195 -65058.113 -65058.113 251.24267 251.24267 51913.997 51913.997 6032.987 6032.987 504000 -64993.13 -64993.13 -65057.217 -65057.217 248.02198 248.02198 51902.509 51902.509 9965.7194 9965.7194 Loop time of 11.0429 on 1 procs for 1000 steps with 2000 atoms Performance: 7.824 ns/day, 3.067 hours/ns, 90.556 timesteps/s, 181.112 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053919 | 0.053919 | 0.053919 | 0.0 | 0.49 Output | 3.8823e-05 | 3.8823e-05 | 3.8823e-05 | 0.0 | 0.00 Modify | 0.06223 | 0.06223 | 0.06223 | 0.0 | 0.56 Other | | 0.01306 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79362e+06 ave 2.79362e+06 max 2.79362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793616 Ave neighs/atom = 1396.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151541436297, Press = 153.133792068883 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 504000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 504000 -64993.13 -64993.13 -65057.217 -65057.217 248.02198 248.02198 51902.509 51902.509 9965.7194 9965.7194 505000 -64993.46 -64993.46 -65057.738 -65057.738 248.76279 248.76279 51895.519 51895.519 12173.252 12173.252 Loop time of 11.1375 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.787 timesteps/s, 179.573 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055526 | 0.055526 | 0.055526 | 0.0 | 0.50 Output | 3.194e-05 | 3.194e-05 | 3.194e-05 | 0.0 | 0.00 Modify | 0.063691 | 0.063691 | 0.063691 | 0.0 | 0.57 Other | | 0.01434 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79427e+06 ave 2.79427e+06 max 2.79427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794266 Ave neighs/atom = 1397.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152614155892, Press = 159.566119116964 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 505000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 505000 -64993.46 -64993.46 -65057.738 -65057.738 248.76279 248.76279 51895.519 51895.519 12173.252 12173.252 506000 -64993.893 -64993.893 -65059.396 -65059.396 253.50132 253.50132 51890.224 51890.224 13761.943 13761.943 Loop time of 10.967 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.183 timesteps/s, 182.365 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053018 | 0.053018 | 0.053018 | 0.0 | 0.48 Output | 2.9565e-05 | 2.9565e-05 | 2.9565e-05 | 0.0 | 0.00 Modify | 0.061302 | 0.061302 | 0.061302 | 0.0 | 0.56 Other | | 0.0123 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79472e+06 ave 2.79472e+06 max 2.79472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794716 Ave neighs/atom = 1397.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152081789865, Press = 155.215110485233 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 506000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 506000 -64993.893 -64993.893 -65059.396 -65059.396 253.50132 253.50132 51890.224 51890.224 13761.943 13761.943 507000 -64992.664 -64992.664 -65056.827 -65056.827 248.31775 248.31775 51904.246 51904.246 9761.6644 9761.6644 Loop time of 11.3012 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.486 timesteps/s, 176.972 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.163 | 11.163 | 11.163 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057627 | 0.057627 | 0.057627 | 0.0 | 0.51 Output | 5.2488e-05 | 5.2488e-05 | 5.2488e-05 | 0.0 | 0.00 Modify | 0.065561 | 0.065561 | 0.065561 | 0.0 | 0.58 Other | | 0.01481 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79493e+06 ave 2.79493e+06 max 2.79493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794928 Ave neighs/atom = 1397.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15252110269, Press = 162.228814699919 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 507000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 507000 -64992.664 -64992.664 -65056.827 -65056.827 248.31775 248.31775 51904.246 51904.246 9761.6644 9761.6644 508000 -64993.6 -64993.6 -65058.082 -65058.082 249.55212 249.55212 51910.25 51910.25 7448.4672 7448.4672 Loop time of 11.2722 on 1 procs for 1000 steps with 2000 atoms Performance: 7.665 ns/day, 3.131 hours/ns, 88.714 timesteps/s, 177.427 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.135 | 11.135 | 11.135 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056628 | 0.056628 | 0.056628 | 0.0 | 0.50 Output | 4.1628e-05 | 4.1628e-05 | 4.1628e-05 | 0.0 | 0.00 Modify | 0.065131 | 0.065131 | 0.065131 | 0.0 | 0.58 Other | | 0.01494 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79451e+06 ave 2.79451e+06 max 2.79451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794512 Ave neighs/atom = 1397.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152978048561, Press = 164.160206724122 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 508000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 508000 -64993.6 -64993.6 -65058.082 -65058.082 249.55212 249.55212 51910.25 51910.25 7448.4672 7448.4672 509000 -64993.798 -64993.798 -65057.734 -65057.734 247.44057 247.44057 51924.667 51924.667 2923.6292 2923.6292 Loop time of 11.126 on 1 procs for 1000 steps with 2000 atoms Performance: 7.766 ns/day, 3.091 hours/ns, 89.880 timesteps/s, 179.760 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058025 | 0.058025 | 0.058025 | 0.0 | 0.52 Output | 5.6546e-05 | 5.6546e-05 | 5.6546e-05 | 0.0 | 0.00 Modify | 0.066114 | 0.066114 | 0.066114 | 0.0 | 0.59 Other | | 0.01545 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79384e+06 ave 2.79384e+06 max 2.79384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793838 Ave neighs/atom = 1396.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152649162535, Press = 162.963139530676 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 509000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 509000 -64993.798 -64993.798 -65057.734 -65057.734 247.44057 247.44057 51924.667 51924.667 2923.6292 2923.6292 510000 -64993.085 -64993.085 -65056.659 -65056.659 246.03711 246.03711 51948.182 51948.182 -4242.0523 -4242.0523 Loop time of 11.0084 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.840 timesteps/s, 181.679 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054187 | 0.054187 | 0.054187 | 0.0 | 0.49 Output | 3.3403e-05 | 3.3403e-05 | 3.3403e-05 | 0.0 | 0.00 Modify | 0.061714 | 0.061714 | 0.061714 | 0.0 | 0.56 Other | | 0.01222 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79324e+06 ave 2.79324e+06 max 2.79324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793242 Ave neighs/atom = 1396.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152179486601, Press = 160.491810917327 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 510000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 510000 -64993.085 -64993.085 -65056.659 -65056.659 246.03711 246.03711 51948.182 51948.182 -4242.0523 -4242.0523 511000 -64991.459 -64991.459 -65057.174 -65057.174 254.32309 254.32309 51961.525 51961.525 -8359.3404 -8359.3404 Loop time of 10.9959 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.054 hours/ns, 90.943 timesteps/s, 181.886 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054324 | 0.054324 | 0.054324 | 0.0 | 0.49 Output | 3.3804e-05 | 3.3804e-05 | 3.3804e-05 | 0.0 | 0.00 Modify | 0.061966 | 0.061966 | 0.061966 | 0.0 | 0.56 Other | | 0.01258 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79249e+06 ave 2.79249e+06 max 2.79249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792490 Ave neighs/atom = 1396.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152374649912, Press = 163.751862049084 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 511000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 511000 -64991.459 -64991.459 -65057.174 -65057.174 254.32309 254.32309 51961.525 51961.525 -8359.3404 -8359.3404 512000 -64990.762 -64990.762 -65057.65 -65057.65 258.86327 258.86327 51972.645 51972.645 -11765.907 -11765.907 Loop time of 10.97 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.158 timesteps/s, 182.316 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053442 | 0.053442 | 0.053442 | 0.0 | 0.49 Output | 3.241e-05 | 3.241e-05 | 3.241e-05 | 0.0 | 0.00 Modify | 0.061247 | 0.061247 | 0.061247 | 0.0 | 0.56 Other | | 0.01194 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79146e+06 ave 2.79146e+06 max 2.79146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791462 Ave neighs/atom = 1395.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153331128661, Press = 157.186335638082 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 512000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 512000 -64990.762 -64990.762 -65057.65 -65057.65 258.86327 258.86327 51972.645 51972.645 -11765.907 -11765.907 513000 -64992.199 -64992.199 -65056.618 -65056.618 249.30784 249.30784 51986.601 51986.601 -16128.272 -16128.272 Loop time of 10.9664 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.187 timesteps/s, 182.375 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053404 | 0.053404 | 0.053404 | 0.0 | 0.49 Output | 3.4545e-05 | 3.4545e-05 | 3.4545e-05 | 0.0 | 0.00 Modify | 0.061476 | 0.061476 | 0.061476 | 0.0 | 0.56 Other | | 0.01206 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79086e+06 ave 2.79086e+06 max 2.79086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790856 Ave neighs/atom = 1395.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153493436664, Press = 158.65932261232 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 513000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 513000 -64992.199 -64992.199 -65056.618 -65056.618 249.30784 249.30784 51986.601 51986.601 -16128.272 -16128.272 514000 -64992.253 -64992.253 -65057.303 -65057.303 251.74856 251.74856 52011.975 52011.975 -24101.549 -24101.549 Loop time of 11.1703 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.523 timesteps/s, 179.046 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.039 | 11.039 | 11.039 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054558 | 0.054558 | 0.054558 | 0.0 | 0.49 Output | 3.6308e-05 | 3.6308e-05 | 3.6308e-05 | 0.0 | 0.00 Modify | 0.063495 | 0.063495 | 0.063495 | 0.0 | 0.57 Other | | 0.01327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79009e+06 ave 2.79009e+06 max 2.79009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790094 Ave neighs/atom = 1395.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15510096137, Press = 153.489526698887 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 514000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 514000 -64992.253 -64992.253 -65057.303 -65057.303 251.74856 251.74856 52011.975 52011.975 -24101.549 -24101.549 515000 -64994.1 -64994.1 -65059.257 -65059.257 252.16115 252.16115 51968.106 51968.106 -10970.799 -10970.799 Loop time of 10.9641 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.207 timesteps/s, 182.413 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05361 | 0.05361 | 0.05361 | 0.0 | 0.49 Output | 3.3533e-05 | 3.3533e-05 | 3.3533e-05 | 0.0 | 0.00 Modify | 0.061397 | 0.061397 | 0.061397 | 0.0 | 0.56 Other | | 0.01243 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16523 ave 16523 max 16523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78915e+06 ave 2.78915e+06 max 2.78915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789154 Ave neighs/atom = 1394.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154776213985, Press = 155.296144365218 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 515000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 515000 -64994.1 -64994.1 -65059.257 -65059.257 252.16115 252.16115 51968.106 51968.106 -10970.799 -10970.799 516000 -64991.388 -64991.388 -65056.773 -65056.773 253.04685 253.04685 51951.422 51951.422 -5373.9936 -5373.9936 Loop time of 11.1117 on 1 procs for 1000 steps with 2000 atoms Performance: 7.776 ns/day, 3.087 hours/ns, 89.995 timesteps/s, 179.991 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05584 | 0.05584 | 0.05584 | 0.0 | 0.50 Output | 3.6979e-05 | 3.6979e-05 | 3.6979e-05 | 0.0 | 0.00 Modify | 0.064992 | 0.064992 | 0.064992 | 0.0 | 0.58 Other | | 0.01439 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79139e+06 ave 2.79139e+06 max 2.79139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791394 Ave neighs/atom = 1395.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155216246999, Press = 153.09569001424 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 516000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 516000 -64991.388 -64991.388 -65056.773 -65056.773 253.04685 253.04685 51951.422 51951.422 -5373.9936 -5373.9936 517000 -64991.474 -64991.474 -65056.631 -65056.631 252.16123 252.16123 51940.773 51940.773 -1917.7043 -1917.7043 Loop time of 11.2732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.664 ns/day, 3.131 hours/ns, 88.706 timesteps/s, 177.412 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.121 | 11.121 | 11.121 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06182 | 0.06182 | 0.06182 | 0.0 | 0.55 Output | 5.5354e-05 | 5.5354e-05 | 5.5354e-05 | 0.0 | 0.00 Modify | 0.071555 | 0.071555 | 0.071555 | 0.0 | 0.63 Other | | 0.01888 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791944 Ave neighs/atom = 1395.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155253339166, Press = 154.429190086879 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 517000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 517000 -64991.474 -64991.474 -65056.631 -65056.631 252.16123 252.16123 51940.773 51940.773 -1917.7043 -1917.7043 518000 -64996.079 -64996.079 -65060.037 -65060.037 247.52654 247.52654 51916.196 51916.196 5181.9281 5181.9281 Loop time of 11.2041 on 1 procs for 1000 steps with 2000 atoms Performance: 7.711 ns/day, 3.112 hours/ns, 89.253 timesteps/s, 178.507 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.051 | 11.051 | 11.051 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062518 | 0.062518 | 0.062518 | 0.0 | 0.56 Output | 5.348e-05 | 5.348e-05 | 5.348e-05 | 0.0 | 0.00 Modify | 0.071134 | 0.071134 | 0.071134 | 0.0 | 0.63 Other | | 0.01909 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79281e+06 ave 2.79281e+06 max 2.79281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792806 Ave neighs/atom = 1396.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155351000316, Press = 153.28147505581 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 518000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 518000 -64996.079 -64996.079 -65060.037 -65060.037 247.52654 247.52654 51916.196 51916.196 5181.9281 5181.9281 519000 -64992.696 -64992.696 -65059.614 -65059.614 258.97909 258.97909 51913.072 51913.072 6494.9859 6494.9859 Loop time of 11.2253 on 1 procs for 1000 steps with 2000 atoms Performance: 7.697 ns/day, 3.118 hours/ns, 89.085 timesteps/s, 178.170 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.067 | 11.067 | 11.067 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065346 | 0.065346 | 0.065346 | 0.0 | 0.58 Output | 3.9083e-05 | 3.9083e-05 | 3.9083e-05 | 0.0 | 0.00 Modify | 0.071988 | 0.071988 | 0.071988 | 0.0 | 0.64 Other | | 0.021 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79374e+06 ave 2.79374e+06 max 2.79374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793740 Ave neighs/atom = 1396.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155393554549, Press = 152.130321622164 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 519000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 519000 -64992.696 -64992.696 -65059.614 -65059.614 258.97909 258.97909 51913.072 51913.072 6494.9859 6494.9859 520000 -64990.092 -64990.092 -65057.203 -65057.203 259.72621 259.72621 51910.514 51910.514 7603.9201 7603.9201 Loop time of 11.1324 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.828 timesteps/s, 179.656 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.982 | 10.982 | 10.982 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061343 | 0.061343 | 0.061343 | 0.0 | 0.55 Output | 7.9669e-05 | 7.9669e-05 | 7.9669e-05 | 0.0 | 0.00 Modify | 0.069999 | 0.069999 | 0.069999 | 0.0 | 0.63 Other | | 0.01898 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79393e+06 ave 2.79393e+06 max 2.79393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793934 Ave neighs/atom = 1396.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156743415622, Press = 155.211700540595 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 520000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 520000 -64990.092 -64990.092 -65057.203 -65057.203 259.72621 259.72621 51910.514 51910.514 7603.9201 7603.9201 521000 -64989.356 -64989.356 -65057.481 -65057.481 263.65148 263.65148 51850.716 51850.716 26530.096 26530.096 Loop time of 11.1414 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.755 timesteps/s, 179.511 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061508 | 0.061508 | 0.061508 | 0.0 | 0.55 Output | 4.1347e-05 | 4.1347e-05 | 4.1347e-05 | 0.0 | 0.00 Modify | 0.069763 | 0.069763 | 0.069763 | 0.0 | 0.63 Other | | 0.0187 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79404e+06 ave 2.79404e+06 max 2.79404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794042 Ave neighs/atom = 1397.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156451807265, Press = 155.477726616926 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 521000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 521000 -64989.356 -64989.356 -65057.481 -65057.481 263.65148 263.65148 51850.716 51850.716 26530.096 26530.096 522000 -64992.78 -64992.78 -65058.148 -65058.148 252.98173 252.98173 51911.035 51911.035 7245.3824 7245.3824 Loop time of 11.1854 on 1 procs for 1000 steps with 2000 atoms Performance: 7.724 ns/day, 3.107 hours/ns, 89.402 timesteps/s, 178.804 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061879 | 0.061879 | 0.061879 | 0.0 | 0.55 Output | 3.6328e-05 | 3.6328e-05 | 3.6328e-05 | 0.0 | 0.00 Modify | 0.069983 | 0.069983 | 0.069983 | 0.0 | 0.63 Other | | 0.01904 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16570 ave 16570 max 16570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7967e+06 ave 2.7967e+06 max 2.7967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796702 Ave neighs/atom = 1398.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156753436011, Press = 155.936442793823 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 522000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 522000 -64992.78 -64992.78 -65058.148 -65058.148 252.98173 252.98173 51911.035 51911.035 7245.3824 7245.3824 523000 -64991.152 -64991.152 -65057.559 -65057.559 257.00475 257.00475 51898.076 51898.076 11656.455 11656.455 Loop time of 11.3012 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.487 timesteps/s, 176.973 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.143 | 11.143 | 11.143 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064664 | 0.064664 | 0.064664 | 0.0 | 0.57 Output | 5.4142e-05 | 5.4142e-05 | 5.4142e-05 | 0.0 | 0.00 Modify | 0.073056 | 0.073056 | 0.073056 | 0.0 | 0.65 Other | | 0.02062 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79409e+06 ave 2.79409e+06 max 2.79409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794090 Ave neighs/atom = 1397.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156396729086, Press = 154.459468491226 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 523000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 523000 -64991.152 -64991.152 -65057.559 -65057.559 257.00475 257.00475 51898.076 51898.076 11656.455 11656.455 524000 -64991.504 -64991.504 -65056.731 -65056.731 252.43679 252.43679 51920.936 51920.936 4552.1671 4552.1671 Loop time of 11.2623 on 1 procs for 1000 steps with 2000 atoms Performance: 7.672 ns/day, 3.128 hours/ns, 88.792 timesteps/s, 177.583 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.109 | 11.109 | 11.109 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062966 | 0.062966 | 0.062966 | 0.0 | 0.56 Output | 3.9143e-05 | 3.9143e-05 | 3.9143e-05 | 0.0 | 0.00 Modify | 0.071236 | 0.071236 | 0.071236 | 0.0 | 0.63 Other | | 0.01919 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79443e+06 ave 2.79443e+06 max 2.79443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794432 Ave neighs/atom = 1397.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156643211948, Press = 154.662524793132 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 524000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 524000 -64991.504 -64991.504 -65056.731 -65056.731 252.43679 252.43679 51920.936 51920.936 4552.1671 4552.1671 525000 -64992.495 -64992.495 -65056.633 -65056.633 248.22261 248.22261 51925.885 51925.885 2906.8173 2906.8173 Loop time of 11.1451 on 1 procs for 1000 steps with 2000 atoms Performance: 7.752 ns/day, 3.096 hours/ns, 89.725 timesteps/s, 179.451 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061822 | 0.061822 | 0.061822 | 0.0 | 0.55 Output | 3.8924e-05 | 3.8924e-05 | 3.8924e-05 | 0.0 | 0.00 Modify | 0.070252 | 0.070252 | 0.070252 | 0.0 | 0.63 Other | | 0.01924 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793324 Ave neighs/atom = 1396.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156818755982, Press = 152.614258132803 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 525000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 525000 -64992.495 -64992.495 -65056.633 -65056.633 248.22261 248.22261 51925.885 51925.885 2906.8173 2906.8173 526000 -64994.875 -64994.875 -65059.113 -65059.113 248.60746 248.60746 51944.96 51944.96 -3465.7497 -3465.7497 Loop time of 11.1542 on 1 procs for 1000 steps with 2000 atoms Performance: 7.746 ns/day, 3.098 hours/ns, 89.652 timesteps/s, 179.304 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061851 | 0.061851 | 0.061851 | 0.0 | 0.55 Output | 4.0435e-05 | 4.0435e-05 | 4.0435e-05 | 0.0 | 0.00 Modify | 0.070551 | 0.070551 | 0.070551 | 0.0 | 0.63 Other | | 0.01934 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793420 Ave neighs/atom = 1396.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156438723265, Press = 152.522369956169 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 526000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 526000 -64994.875 -64994.875 -65059.113 -65059.113 248.60746 248.60746 51944.96 51944.96 -3465.7497 -3465.7497 527000 -64990.985 -64990.985 -65055.64 -65055.64 250.22164 250.22164 51972.731 51972.731 -11875.957 -11875.957 Loop time of 11.2704 on 1 procs for 1000 steps with 2000 atoms Performance: 7.666 ns/day, 3.131 hours/ns, 88.728 timesteps/s, 177.456 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.111 | 11.111 | 11.111 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066065 | 0.066065 | 0.066065 | 0.0 | 0.59 Output | 4.1238e-05 | 4.1238e-05 | 4.1238e-05 | 0.0 | 0.00 Modify | 0.072086 | 0.072086 | 0.072086 | 0.0 | 0.64 Other | | 0.02098 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79231e+06 ave 2.79231e+06 max 2.79231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792314 Ave neighs/atom = 1396.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156277032089, Press = 143.764760407155 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 527000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 527000 -64990.985 -64990.985 -65055.64 -65055.64 250.22164 250.22164 51972.731 51972.731 -11875.957 -11875.957 528000 -64991.236 -64991.236 -65057.148 -65057.148 255.08765 255.08765 51963.514 51963.514 -8842.9448 -8842.9448 Loop time of 11.3237 on 1 procs for 1000 steps with 2000 atoms Performance: 7.630 ns/day, 3.145 hours/ns, 88.310 timesteps/s, 176.620 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.169 | 11.169 | 11.169 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062941 | 0.062941 | 0.062941 | 0.0 | 0.56 Output | 3.8412e-05 | 3.8412e-05 | 3.8412e-05 | 0.0 | 0.00 Modify | 0.071838 | 0.071838 | 0.071838 | 0.0 | 0.63 Other | | 0.01961 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79078e+06 ave 2.79078e+06 max 2.79078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790780 Ave neighs/atom = 1395.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154864677449, Press = 139.811890262484 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 528000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 528000 -64991.236 -64991.236 -65057.148 -65057.148 255.08765 255.08765 51963.514 51963.514 -8842.9448 -8842.9448 529000 -64994.033 -64994.033 -65058.919 -65058.919 251.1142 251.1142 51978.425 51978.425 -14182.299 -14182.299 Loop time of 11.2809 on 1 procs for 1000 steps with 2000 atoms Performance: 7.659 ns/day, 3.134 hours/ns, 88.646 timesteps/s, 177.291 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.123 | 11.123 | 11.123 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065313 | 0.065313 | 0.065313 | 0.0 | 0.58 Output | 6.7116e-05 | 6.7116e-05 | 6.7116e-05 | 0.0 | 0.00 Modify | 0.072577 | 0.072577 | 0.072577 | 0.0 | 0.64 Other | | 0.0204 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79123e+06 ave 2.79123e+06 max 2.79123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791230 Ave neighs/atom = 1395.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154805181188, Press = 143.23836831906 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 529000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 529000 -64994.033 -64994.033 -65058.919 -65058.919 251.1142 251.1142 51978.425 51978.425 -14182.299 -14182.299 530000 -64990.308 -64990.308 -65056.41 -65056.41 255.82236 255.82236 51977.982 51977.982 -13502.331 -13502.331 Loop time of 11.1512 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.676 timesteps/s, 179.352 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.999 | 10.999 | 10.999 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061797 | 0.061797 | 0.061797 | 0.0 | 0.55 Output | 4.1087e-05 | 4.1087e-05 | 4.1087e-05 | 0.0 | 0.00 Modify | 0.07084 | 0.07084 | 0.07084 | 0.0 | 0.64 Other | | 0.01939 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79078e+06 ave 2.79078e+06 max 2.79078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790778 Ave neighs/atom = 1395.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15490206232, Press = 143.106585818408 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 530000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 530000 -64990.308 -64990.308 -65056.41 -65056.41 255.82236 255.82236 51977.982 51977.982 -13502.331 -13502.331 531000 -64993.681 -64993.681 -65058.305 -65058.305 250.10266 250.10266 51955.081 51955.081 -6525.0479 -6525.0479 Loop time of 11.2416 on 1 procs for 1000 steps with 2000 atoms Performance: 7.686 ns/day, 3.123 hours/ns, 88.955 timesteps/s, 177.910 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.087 | 11.087 | 11.087 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062904 | 0.062904 | 0.062904 | 0.0 | 0.56 Output | 3.9544e-05 | 3.9544e-05 | 3.9544e-05 | 0.0 | 0.00 Modify | 0.071865 | 0.071865 | 0.071865 | 0.0 | 0.64 Other | | 0.01967 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79084e+06 ave 2.79084e+06 max 2.79084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790836 Ave neighs/atom = 1395.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153974303633, Press = 140.409120332636 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 531000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 531000 -64993.681 -64993.681 -65058.305 -65058.305 250.10266 250.10266 51955.081 51955.081 -6525.0479 -6525.0479 532000 -64993.5 -64993.5 -65058.588 -65058.588 251.89822 251.89822 51932.971 51932.971 203.68865 203.68865 Loop time of 11.3006 on 1 procs for 1000 steps with 2000 atoms Performance: 7.646 ns/day, 3.139 hours/ns, 88.491 timesteps/s, 176.982 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.145 | 11.145 | 11.145 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063211 | 0.063211 | 0.063211 | 0.0 | 0.56 Output | 4.1438e-05 | 4.1438e-05 | 4.1438e-05 | 0.0 | 0.00 Modify | 0.072332 | 0.072332 | 0.072332 | 0.0 | 0.64 Other | | 0.02009 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79164e+06 ave 2.79164e+06 max 2.79164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791642 Ave neighs/atom = 1395.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154411244679, Press = 137.352949562802 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 532000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 532000 -64993.5 -64993.5 -65058.588 -65058.588 251.89822 251.89822 51932.971 51932.971 203.68865 203.68865 533000 -64991.9 -64991.9 -65057.256 -65057.256 252.93541 252.93541 51921.376 51921.376 4303.0899 4303.0899 Loop time of 11.153 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.662 timesteps/s, 179.325 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.997 | 10.997 | 10.997 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064413 | 0.064413 | 0.064413 | 0.0 | 0.58 Output | 4.0145e-05 | 4.0145e-05 | 4.0145e-05 | 0.0 | 0.00 Modify | 0.070945 | 0.070945 | 0.070945 | 0.0 | 0.64 Other | | 0.02047 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79303e+06 ave 2.79303e+06 max 2.79303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793032 Ave neighs/atom = 1396.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153569316563, Press = 131.715255029979 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 533000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 533000 -64991.9 -64991.9 -65057.256 -65057.256 252.93541 252.93541 51921.376 51921.376 4303.0899 4303.0899 534000 -64991.818 -64991.818 -65056.689 -65056.689 251.05906 251.05906 51925.623 51925.623 2891.0515 2891.0515 Loop time of 11.2157 on 1 procs for 1000 steps with 2000 atoms Performance: 7.704 ns/day, 3.115 hours/ns, 89.161 timesteps/s, 178.322 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.057 | 11.057 | 11.057 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065118 | 0.065118 | 0.065118 | 0.0 | 0.58 Output | 5.2137e-05 | 5.2137e-05 | 5.2137e-05 | 0.0 | 0.00 Modify | 0.072332 | 0.072332 | 0.072332 | 0.0 | 0.64 Other | | 0.02078 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79371e+06 ave 2.79371e+06 max 2.79371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793712 Ave neighs/atom = 1396.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152992127696, Press = 128.075678320411 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 534000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 534000 -64991.818 -64991.818 -65056.689 -65056.689 251.05906 251.05906 51925.623 51925.623 2891.0515 2891.0515 535000 -64988.633 -64988.633 -65054.403 -65054.403 254.53706 254.53706 51866.928 51866.928 21889.371 21889.371 Loop time of 11.1782 on 1 procs for 1000 steps with 2000 atoms Performance: 7.729 ns/day, 3.105 hours/ns, 89.460 timesteps/s, 178.919 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061188 | 0.061188 | 0.061188 | 0.0 | 0.55 Output | 3.5827e-05 | 3.5827e-05 | 3.5827e-05 | 0.0 | 0.00 Modify | 0.071026 | 0.071026 | 0.071026 | 0.0 | 0.64 Other | | 0.01863 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79321e+06 ave 2.79321e+06 max 2.79321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793208 Ave neighs/atom = 1396.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153646433162, Press = 124.978327473985 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 535000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 535000 -64988.633 -64988.633 -65054.403 -65054.403 254.53706 254.53706 51866.928 51866.928 21889.371 21889.371 536000 -64992.958 -64992.958 -65056.624 -65056.624 246.3952 246.3952 51879.519 51879.519 17354.951 17354.951 Loop time of 11.3196 on 1 procs for 1000 steps with 2000 atoms Performance: 7.633 ns/day, 3.144 hours/ns, 88.342 timesteps/s, 176.684 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.166 | 11.166 | 11.166 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061866 | 0.061866 | 0.061866 | 0.0 | 0.55 Output | 4.0526e-05 | 4.0526e-05 | 4.0526e-05 | 0.0 | 0.00 Modify | 0.072453 | 0.072453 | 0.072453 | 0.0 | 0.64 Other | | 0.01928 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79608e+06 ave 2.79608e+06 max 2.79608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796082 Ave neighs/atom = 1398.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154081487918, Press = 133.133233222409 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 536000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 536000 -64992.958 -64992.958 -65056.624 -65056.624 246.3952 246.3952 51879.519 51879.519 17354.951 17354.951 537000 -64989.477 -64989.477 -65056.203 -65056.203 258.23672 258.23672 51915.127 51915.127 6260.2931 6260.2931 Loop time of 11.1873 on 1 procs for 1000 steps with 2000 atoms Performance: 7.723 ns/day, 3.108 hours/ns, 89.387 timesteps/s, 178.774 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061817 | 0.061817 | 0.061817 | 0.0 | 0.55 Output | 7.3117e-05 | 7.3117e-05 | 7.3117e-05 | 0.0 | 0.00 Modify | 0.071862 | 0.071862 | 0.071862 | 0.0 | 0.64 Other | | 0.01946 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79519e+06 ave 2.79519e+06 max 2.79519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795186 Ave neighs/atom = 1397.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154387842823, Press = 137.809854731823 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 537000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 537000 -64989.477 -64989.477 -65056.203 -65056.203 258.23672 258.23672 51915.127 51915.127 6260.2931 6260.2931 538000 -64990.302 -64990.302 -65056.443 -65056.443 255.97109 255.97109 51900.172 51900.172 11185.329 11185.329 Loop time of 11.2048 on 1 procs for 1000 steps with 2000 atoms Performance: 7.711 ns/day, 3.112 hours/ns, 89.248 timesteps/s, 178.496 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.049 | 11.049 | 11.049 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063686 | 0.063686 | 0.063686 | 0.0 | 0.57 Output | 6.2467e-05 | 6.2467e-05 | 6.2467e-05 | 0.0 | 0.00 Modify | 0.07172 | 0.07172 | 0.07172 | 0.0 | 0.64 Other | | 0.01988 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79368e+06 ave 2.79368e+06 max 2.79368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793684 Ave neighs/atom = 1396.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154257151589, Press = 136.217801709144 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 538000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 538000 -64990.302 -64990.302 -65056.443 -65056.443 255.97109 255.97109 51900.172 51900.172 11185.329 11185.329 539000 -64992.589 -64992.589 -65059.693 -65059.693 259.70021 259.70021 51933.083 51933.083 359.09358 359.09358 Loop time of 11.2645 on 1 procs for 1000 steps with 2000 atoms Performance: 7.670 ns/day, 3.129 hours/ns, 88.775 timesteps/s, 177.549 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.112 | 11.112 | 11.112 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061777 | 0.061777 | 0.061777 | 0.0 | 0.55 Output | 5.0455e-05 | 5.0455e-05 | 5.0455e-05 | 0.0 | 0.00 Modify | 0.071074 | 0.071074 | 0.071074 | 0.0 | 0.63 Other | | 0.01907 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16570 ave 16570 max 16570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79485e+06 ave 2.79485e+06 max 2.79485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794848 Ave neighs/atom = 1397.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155199426749, Press = 140.164321162742 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 539000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 539000 -64992.589 -64992.589 -65059.693 -65059.693 259.70021 259.70021 51933.083 51933.083 359.09358 359.09358 540000 -64993.472 -64993.472 -65057.769 -65057.769 248.83757 248.83757 51947.741 51947.741 -4260.6167 -4260.6167 Loop time of 11.2804 on 1 procs for 1000 steps with 2000 atoms Performance: 7.659 ns/day, 3.133 hours/ns, 88.649 timesteps/s, 177.298 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.125 | 11.125 | 11.125 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064003 | 0.064003 | 0.064003 | 0.0 | 0.57 Output | 3.8853e-05 | 3.8853e-05 | 3.8853e-05 | 0.0 | 0.00 Modify | 0.071807 | 0.071807 | 0.071807 | 0.0 | 0.64 Other | | 0.02 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79273e+06 ave 2.79273e+06 max 2.79273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792726 Ave neighs/atom = 1396.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155119739985, Press = 139.418409976453 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 540000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 540000 -64993.472 -64993.472 -65057.769 -65057.769 248.83757 248.83757 51947.741 51947.741 -4260.6167 -4260.6167 541000 -64991.774 -64991.774 -65057.168 -65057.168 253.08468 253.08468 51966.543 51966.543 -9902.4669 -9902.4669 Loop time of 11.255 on 1 procs for 1000 steps with 2000 atoms Performance: 7.677 ns/day, 3.126 hours/ns, 88.849 timesteps/s, 177.698 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061871 | 0.061871 | 0.061871 | 0.0 | 0.55 Output | 3.7841e-05 | 3.7841e-05 | 3.7841e-05 | 0.0 | 0.00 Modify | 0.071242 | 0.071242 | 0.071242 | 0.0 | 0.63 Other | | 0.01936 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79217e+06 ave 2.79217e+06 max 2.79217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792172 Ave neighs/atom = 1396.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155162942857, Press = 136.480033075156 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 541000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 541000 -64991.774 -64991.774 -65057.168 -65057.168 253.08468 253.08468 51966.543 51966.543 -9902.4669 -9902.4669 542000 -64994.55 -64994.55 -65060.53 -65060.53 255.35026 255.35026 51975.741 51975.741 -13422.09 -13422.09 Loop time of 11.1186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.771 ns/day, 3.088 hours/ns, 89.940 timesteps/s, 179.879 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06117 | 0.06117 | 0.06117 | 0.0 | 0.55 Output | 4.0706e-05 | 4.0706e-05 | 4.0706e-05 | 0.0 | 0.00 Modify | 0.070133 | 0.070133 | 0.070133 | 0.0 | 0.63 Other | | 0.0187 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79107e+06 ave 2.79107e+06 max 2.79107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791072 Ave neighs/atom = 1395.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15540743876, Press = 137.660535066825 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 542000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 542000 -64994.55 -64994.55 -65060.53 -65060.53 255.35026 255.35026 51975.741 51975.741 -13422.09 -13422.09 543000 -64992.945 -64992.945 -65056.887 -65056.887 247.46326 247.46326 51967.478 51967.478 -10050.028 -10050.028 Loop time of 11.1569 on 1 procs for 1000 steps with 2000 atoms Performance: 7.744 ns/day, 3.099 hours/ns, 89.631 timesteps/s, 179.262 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062437 | 0.062437 | 0.062437 | 0.0 | 0.56 Output | 3.8112e-05 | 3.8112e-05 | 3.8112e-05 | 0.0 | 0.00 Modify | 0.070852 | 0.070852 | 0.070852 | 0.0 | 0.64 Other | | 0.01943 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79092e+06 ave 2.79092e+06 max 2.79092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790918 Ave neighs/atom = 1395.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155730676535, Press = 130.864477612586 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 543000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 543000 -64992.945 -64992.945 -65056.887 -65056.887 247.46326 247.46326 51967.478 51967.478 -10050.028 -10050.028 544000 -64989.877 -64989.877 -65054.23 -65054.23 249.05067 249.05067 52019.946 52019.946 -26120.23 -26120.23 Loop time of 11.1361 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.798 timesteps/s, 179.596 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.984 | 10.984 | 10.984 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061863 | 0.061863 | 0.061863 | 0.0 | 0.56 Output | 3.8963e-05 | 3.8963e-05 | 3.8963e-05 | 0.0 | 0.00 Modify | 0.070679 | 0.070679 | 0.070679 | 0.0 | 0.63 Other | | 0.01924 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7914e+06 ave 2.7914e+06 max 2.7914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791396 Ave neighs/atom = 1395.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155208014141, Press = 133.534326442929 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 544000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 544000 -64989.877 -64989.877 -65054.23 -65054.23 249.05067 249.05067 52019.946 52019.946 -26120.23 -26120.23 545000 -64993.057 -64993.057 -65057.931 -65057.931 251.06865 251.06865 51965.381 51965.381 -9745.6891 -9745.6891 Loop time of 11.3006 on 1 procs for 1000 steps with 2000 atoms Performance: 7.646 ns/day, 3.139 hours/ns, 88.491 timesteps/s, 176.982 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.144 | 11.144 | 11.144 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063759 | 0.063759 | 0.063759 | 0.0 | 0.56 Output | 7.3818e-05 | 7.3818e-05 | 7.3818e-05 | 0.0 | 0.00 Modify | 0.071842 | 0.071842 | 0.071842 | 0.0 | 0.64 Other | | 0.02056 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16506 ave 16506 max 16506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78863e+06 ave 2.78863e+06 max 2.78863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788634 Ave neighs/atom = 1394.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156292152295, Press = 134.332949874833 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 545000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 545000 -64993.057 -64993.057 -65057.931 -65057.931 251.06865 251.06865 51965.381 51965.381 -9745.6891 -9745.6891 546000 -64992.397 -64992.397 -65056.641 -65056.641 248.62876 248.62876 51943.849 51943.849 -2814.4384 -2814.4384 Loop time of 11.1562 on 1 procs for 1000 steps with 2000 atoms Performance: 7.745 ns/day, 3.099 hours/ns, 89.636 timesteps/s, 179.272 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063301 | 0.063301 | 0.063301 | 0.0 | 0.57 Output | 3.7571e-05 | 3.7571e-05 | 3.7571e-05 | 0.0 | 0.00 Modify | 0.070638 | 0.070638 | 0.070638 | 0.0 | 0.63 Other | | 0.01991 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79141e+06 ave 2.79141e+06 max 2.79141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791410 Ave neighs/atom = 1395.705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156632612715, Press = 130.638009356249 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 546000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 546000 -64992.397 -64992.397 -65056.641 -65056.641 248.62876 248.62876 51943.849 51943.849 -2814.4384 -2814.4384 547000 -64989.377 -64989.377 -65056.797 -65056.797 260.92082 260.92082 51927.562 51927.562 2376.4528 2376.4528 Loop time of 11.1871 on 1 procs for 1000 steps with 2000 atoms Performance: 7.723 ns/day, 3.108 hours/ns, 89.388 timesteps/s, 178.777 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.029 | 11.029 | 11.029 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064761 | 0.064761 | 0.064761 | 0.0 | 0.58 Output | 4.5506e-05 | 4.5506e-05 | 4.5506e-05 | 0.0 | 0.00 Modify | 0.072209 | 0.072209 | 0.072209 | 0.0 | 0.65 Other | | 0.0207 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79238e+06 ave 2.79238e+06 max 2.79238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792380 Ave neighs/atom = 1396.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156892435877, Press = 133.564528515275 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 547000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 547000 -64989.377 -64989.377 -65056.797 -65056.797 260.92082 260.92082 51927.562 51927.562 2376.4528 2376.4528 548000 -64988.754 -64988.754 -65054.266 -65054.266 253.53664 253.53664 51906.041 51906.041 9488.2682 9488.2682 Loop time of 11.1989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.715 ns/day, 3.111 hours/ns, 89.295 timesteps/s, 178.590 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.047 | 11.047 | 11.047 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062013 | 0.062013 | 0.062013 | 0.0 | 0.55 Output | 3.7701e-05 | 3.7701e-05 | 3.7701e-05 | 0.0 | 0.00 Modify | 0.070616 | 0.070616 | 0.070616 | 0.0 | 0.63 Other | | 0.01892 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79306e+06 ave 2.79306e+06 max 2.79306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793058 Ave neighs/atom = 1396.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157059976817, Press = 139.16715131862 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 548000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 548000 -64988.754 -64988.754 -65054.266 -65054.266 253.53664 253.53664 51906.041 51906.041 9488.2682 9488.2682 549000 -64992.074 -64992.074 -65058.144 -65058.144 255.69922 255.69922 51909.454 51909.454 7749.7381 7749.7381 Loop time of 11.1111 on 1 procs for 1000 steps with 2000 atoms Performance: 7.776 ns/day, 3.086 hours/ns, 90.000 timesteps/s, 180.001 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060357 | 0.060357 | 0.060357 | 0.0 | 0.54 Output | 3.8191e-05 | 3.8191e-05 | 3.8191e-05 | 0.0 | 0.00 Modify | 0.069826 | 0.069826 | 0.069826 | 0.0 | 0.63 Other | | 0.01822 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7941e+06 ave 2.7941e+06 max 2.7941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794096 Ave neighs/atom = 1397.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157510675441, Press = 140.009177033289 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 549000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 549000 -64992.074 -64992.074 -65058.144 -65058.144 255.69922 255.69922 51909.454 51909.454 7749.7381 7749.7381 550000 -64991.494 -64991.494 -65057.127 -65057.127 254.00881 254.00881 51897.58 51897.58 11559.839 11559.839 Loop time of 11.2484 on 1 procs for 1000 steps with 2000 atoms Performance: 7.681 ns/day, 3.125 hours/ns, 88.902 timesteps/s, 177.804 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059463 | 0.059463 | 0.059463 | 0.0 | 0.53 Output | 5.4963e-05 | 5.4963e-05 | 5.4963e-05 | 0.0 | 0.00 Modify | 0.069323 | 0.069323 | 0.069323 | 0.0 | 0.62 Other | | 0.01724 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79412e+06 ave 2.79412e+06 max 2.79412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794116 Ave neighs/atom = 1397.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158047318703, Press = 142.246390098629 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 550000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 550000 -64991.494 -64991.494 -65057.127 -65057.127 254.00881 254.00881 51897.58 51897.58 11559.839 11559.839 551000 -64990.386 -64990.386 -65056.778 -65056.778 256.94573 256.94573 51895.573 51895.573 12247.075 12247.075 Loop time of 11.1421 on 1 procs for 1000 steps with 2000 atoms Performance: 7.754 ns/day, 3.095 hours/ns, 89.749 timesteps/s, 179.499 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.009 | 11.009 | 11.009 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055866 | 0.055866 | 0.055866 | 0.0 | 0.50 Output | 4.2449e-05 | 4.2449e-05 | 4.2449e-05 | 0.0 | 0.00 Modify | 0.063651 | 0.063651 | 0.063651 | 0.0 | 0.57 Other | | 0.0138 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79459e+06 ave 2.79459e+06 max 2.79459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794592 Ave neighs/atom = 1397.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158141560522, Press = 146.506771361871 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 551000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 551000 -64990.386 -64990.386 -65056.778 -65056.778 256.94573 256.94573 51895.573 51895.573 12247.075 12247.075 552000 -64990.335 -64990.335 -65057.409 -65057.409 259.58192 259.58192 51881.602 51881.602 16792.488 16792.488 Loop time of 11.0061 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.859 timesteps/s, 181.718 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054825 | 0.054825 | 0.054825 | 0.0 | 0.50 Output | 3.2571e-05 | 3.2571e-05 | 3.2571e-05 | 0.0 | 0.00 Modify | 0.062212 | 0.062212 | 0.062212 | 0.0 | 0.57 Other | | 0.0141 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79466e+06 ave 2.79466e+06 max 2.79466e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794664 Ave neighs/atom = 1397.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15876752728, Press = 147.777370226901 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 552000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 552000 -64990.335 -64990.335 -65057.409 -65057.409 259.58192 259.58192 51881.602 51881.602 16792.488 16792.488 553000 -64992.235 -64992.235 -65055.801 -65055.801 246.00799 246.00799 51914.343 51914.343 6466.1123 6466.1123 Loop time of 11.022 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.728 timesteps/s, 181.455 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054598 | 0.054598 | 0.054598 | 0.0 | 0.50 Output | 3.2801e-05 | 3.2801e-05 | 3.2801e-05 | 0.0 | 0.00 Modify | 0.061848 | 0.061848 | 0.061848 | 0.0 | 0.56 Other | | 0.01365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79543e+06 ave 2.79543e+06 max 2.79543e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795428 Ave neighs/atom = 1397.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1588678096, Press = 154.041071252293 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 553000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 553000 -64992.235 -64992.235 -65055.801 -65055.801 246.00799 246.00799 51914.343 51914.343 6466.1123 6466.1123 554000 -64991.98 -64991.98 -65057.678 -65057.678 254.2612 254.2612 51932.285 51932.285 708.37395 708.37395 Loop time of 11.5643 on 1 procs for 1000 steps with 2000 atoms Performance: 7.471 ns/day, 3.212 hours/ns, 86.473 timesteps/s, 172.947 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.425 | 11.425 | 11.425 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057744 | 0.057744 | 0.057744 | 0.0 | 0.50 Output | 9.2514e-05 | 9.2514e-05 | 9.2514e-05 | 0.0 | 0.00 Modify | 0.067179 | 0.067179 | 0.067179 | 0.0 | 0.58 Other | | 0.01425 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79385e+06 ave 2.79385e+06 max 2.79385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793846 Ave neighs/atom = 1396.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159489429435, Press = 160.347360144651 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 554000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 554000 -64991.98 -64991.98 -65057.678 -65057.678 254.2612 254.2612 51932.285 51932.285 708.37395 708.37395 555000 -64991.63 -64991.63 -65057.373 -65057.373 254.43426 254.43426 51936.732 51936.732 -597.98398 -597.98398 Loop time of 11.2746 on 1 procs for 1000 steps with 2000 atoms Performance: 7.663 ns/day, 3.132 hours/ns, 88.695 timesteps/s, 177.390 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.128 | 11.128 | 11.128 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058939 | 0.058939 | 0.058939 | 0.0 | 0.52 Output | 5.7658e-05 | 5.7658e-05 | 5.7658e-05 | 0.0 | 0.00 Modify | 0.070187 | 0.070187 | 0.070187 | 0.0 | 0.62 Other | | 0.01713 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79297e+06 ave 2.79297e+06 max 2.79297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792970 Ave neighs/atom = 1396.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160048165267, Press = 158.0848561313 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 555000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 555000 -64991.63 -64991.63 -65057.373 -65057.373 254.43426 254.43426 51936.732 51936.732 -597.98398 -597.98398 556000 -64990.489 -64990.489 -65058.17 -65058.17 261.93296 261.93296 51949.773 51949.773 -4795.2946 -4795.2946 Loop time of 11.3155 on 1 procs for 1000 steps with 2000 atoms Performance: 7.636 ns/day, 3.143 hours/ns, 88.375 timesteps/s, 176.749 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.16 | 11.16 | 11.16 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063784 | 0.063784 | 0.063784 | 0.0 | 0.56 Output | 3.9674e-05 | 3.9674e-05 | 3.9674e-05 | 0.0 | 0.00 Modify | 0.071757 | 0.071757 | 0.071757 | 0.0 | 0.63 Other | | 0.01987 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79286e+06 ave 2.79286e+06 max 2.79286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792856 Ave neighs/atom = 1396.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15965886038, Press = 163.032998065427 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 556000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 556000 -64990.489 -64990.489 -65058.17 -65058.17 261.93296 261.93296 51949.773 51949.773 -4795.2946 -4795.2946 557000 -64991.849 -64991.849 -65056.858 -65056.858 251.59033 251.59033 51957.515 51957.515 -7265.8407 -7265.8407 Loop time of 11.122 on 1 procs for 1000 steps with 2000 atoms Performance: 7.768 ns/day, 3.089 hours/ns, 89.912 timesteps/s, 179.823 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058736 | 0.058736 | 0.058736 | 0.0 | 0.53 Output | 3.8312e-05 | 3.8312e-05 | 3.8312e-05 | 0.0 | 0.00 Modify | 0.069402 | 0.069402 | 0.069402 | 0.0 | 0.62 Other | | 0.01733 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79219e+06 ave 2.79219e+06 max 2.79219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792188 Ave neighs/atom = 1396.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160325535689, Press = 156.769801637813 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 557000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 557000 -64991.849 -64991.849 -65056.858 -65056.858 251.59033 251.59033 51957.515 51957.515 -7265.8407 -7265.8407 558000 -64991.554 -64991.554 -65057.119 -65057.119 253.74323 253.74323 52004.457 52004.457 -21622.34 -21622.34 Loop time of 11.129 on 1 procs for 1000 steps with 2000 atoms Performance: 7.764 ns/day, 3.091 hours/ns, 89.856 timesteps/s, 179.711 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.984 | 10.984 | 10.984 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058318 | 0.058318 | 0.058318 | 0.0 | 0.52 Output | 3.749e-05 | 3.749e-05 | 3.749e-05 | 0.0 | 0.00 Modify | 0.069608 | 0.069608 | 0.069608 | 0.0 | 0.63 Other | | 0.01693 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79151e+06 ave 2.79151e+06 max 2.79151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791514 Ave neighs/atom = 1395.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160249670569, Press = 153.602080205696 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 558000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 558000 -64991.554 -64991.554 -65057.119 -65057.119 253.74323 253.74323 52004.457 52004.457 -21622.34 -21622.34 559000 -64994.377 -64994.377 -65059.161 -65059.161 250.72038 250.72038 51988.79 51988.79 -17387.717 -17387.717 Loop time of 11.1691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.736 ns/day, 3.103 hours/ns, 89.533 timesteps/s, 179.066 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057614 | 0.057614 | 0.057614 | 0.0 | 0.52 Output | 4.4634e-05 | 4.4634e-05 | 4.4634e-05 | 0.0 | 0.00 Modify | 0.069505 | 0.069505 | 0.069505 | 0.0 | 0.62 Other | | 0.01648 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16506 ave 16506 max 16506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78942e+06 ave 2.78942e+06 max 2.78942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789422 Ave neighs/atom = 1394.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160996699937, Press = 145.265699499146 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 559000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 559000 -64994.377 -64994.377 -65059.161 -65059.161 250.72038 250.72038 51988.79 51988.79 -17387.717 -17387.717 560000 -64992.457 -64992.457 -65058.769 -65058.769 256.63462 256.63462 51939.428 51939.428 -1697.9755 -1697.9755 Loop time of 11.0943 on 1 procs for 1000 steps with 2000 atoms Performance: 7.788 ns/day, 3.082 hours/ns, 90.136 timesteps/s, 180.272 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057704 | 0.057704 | 0.057704 | 0.0 | 0.52 Output | 3.8071e-05 | 3.8071e-05 | 3.8071e-05 | 0.0 | 0.00 Modify | 0.065679 | 0.065679 | 0.065679 | 0.0 | 0.59 Other | | 0.01631 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79022e+06 ave 2.79022e+06 max 2.79022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790218 Ave neighs/atom = 1395.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160634285793, Press = 141.43462526011 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 560000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 560000 -64992.457 -64992.457 -65058.769 -65058.769 256.63462 256.63462 51939.428 51939.428 -1697.9755 -1697.9755 561000 -64993.117 -64993.117 -65057.517 -65057.517 249.23493 249.23493 51933.314 51933.314 321.16941 321.16941 Loop time of 10.992 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.975 timesteps/s, 181.951 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05341 | 0.05341 | 0.05341 | 0.0 | 0.49 Output | 5.0534e-05 | 5.0534e-05 | 5.0534e-05 | 0.0 | 0.00 Modify | 0.061454 | 0.061454 | 0.061454 | 0.0 | 0.56 Other | | 0.01317 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79264e+06 ave 2.79264e+06 max 2.79264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792642 Ave neighs/atom = 1396.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160855989415, Press = 136.761877835131 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 561000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 561000 -64993.117 -64993.117 -65057.517 -65057.517 249.23493 249.23493 51933.314 51933.314 321.16941 321.16941 562000 -64989.532 -64989.532 -65055.423 -65055.423 255.00558 255.00558 51921.684 51921.684 4429.3832 4429.3832 Loop time of 10.9747 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.049 hours/ns, 91.119 timesteps/s, 182.238 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052629 | 0.052629 | 0.052629 | 0.0 | 0.48 Output | 3.0217e-05 | 3.0217e-05 | 3.0217e-05 | 0.0 | 0.00 Modify | 0.061119 | 0.061119 | 0.061119 | 0.0 | 0.56 Other | | 0.01197 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79303e+06 ave 2.79303e+06 max 2.79303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793026 Ave neighs/atom = 1396.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16130007914, Press = 141.509538325481 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 562000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 562000 -64989.532 -64989.532 -65055.423 -65055.423 255.00558 255.00558 51921.684 51921.684 4429.3832 4429.3832 563000 -64992.713 -64992.713 -65056.889 -65056.889 248.36643 248.36643 51893.449 51893.449 12933.638 12933.638 Loop time of 10.9675 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.047 hours/ns, 91.179 timesteps/s, 182.357 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052722 | 0.052722 | 0.052722 | 0.0 | 0.48 Output | 3.1379e-05 | 3.1379e-05 | 3.1379e-05 | 0.0 | 0.00 Modify | 0.061011 | 0.061011 | 0.061011 | 0.0 | 0.56 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793422 Ave neighs/atom = 1396.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160708633361, Press = 148.815107302787 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 563000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 563000 -64992.713 -64992.713 -65056.889 -65056.889 248.36643 248.36643 51893.449 51893.449 12933.638 12933.638 564000 -64991.441 -64991.441 -65054.872 -65054.872 245.48572 245.48572 51910.33 51910.33 8030.7214 8030.7214 Loop time of 10.9806 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.070 timesteps/s, 182.139 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052886 | 0.052886 | 0.052886 | 0.0 | 0.48 Output | 3.172e-05 | 3.172e-05 | 3.172e-05 | 0.0 | 0.00 Modify | 0.061109 | 0.061109 | 0.061109 | 0.0 | 0.56 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7948e+06 ave 2.7948e+06 max 2.7948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794800 Ave neighs/atom = 1397.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161528274067, Press = 152.650571337424 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 564000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 564000 -64991.441 -64991.441 -65054.872 -65054.872 245.48572 245.48572 51910.33 51910.33 8030.7214 8030.7214 565000 -64990.873 -64990.873 -65058.134 -65058.134 260.30999 260.30999 51921.554 51921.554 3831.7992 3831.7992 Loop time of 10.983 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.050 timesteps/s, 182.100 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053139 | 0.053139 | 0.053139 | 0.0 | 0.48 Output | 3.1819e-05 | 3.1819e-05 | 3.1819e-05 | 0.0 | 0.00 Modify | 0.061187 | 0.061187 | 0.061187 | 0.0 | 0.56 Other | | 0.01192 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79408e+06 ave 2.79408e+06 max 2.79408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794078 Ave neighs/atom = 1397.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162450749204, Press = 146.292924113639 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 565000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 565000 -64990.873 -64990.873 -65058.134 -65058.134 260.30999 260.30999 51921.554 51921.554 3831.7992 3831.7992 566000 -64993.435 -64993.435 -65058.058 -65058.058 250.09779 250.09779 51901.969 51901.969 10080.871 10080.871 Loop time of 10.9757 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.110 timesteps/s, 182.220 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052864 | 0.052864 | 0.052864 | 0.0 | 0.48 Output | 6.3619e-05 | 6.3619e-05 | 6.3619e-05 | 0.0 | 0.00 Modify | 0.061235 | 0.061235 | 0.061235 | 0.0 | 0.56 Other | | 0.01188 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79337e+06 ave 2.79337e+06 max 2.79337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793372 Ave neighs/atom = 1396.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162983479165, Press = 140.822309386991 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 566000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 566000 -64993.435 -64993.435 -65058.058 -65058.058 250.09779 250.09779 51901.969 51901.969 10080.871 10080.871 567000 -64992.703 -64992.703 -65057.11 -65057.11 249.26255 249.26255 51895.009 51895.009 12390.665 12390.665 Loop time of 10.992 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.975 timesteps/s, 181.951 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053241 | 0.053241 | 0.053241 | 0.0 | 0.48 Output | 4.842e-05 | 4.842e-05 | 4.842e-05 | 0.0 | 0.00 Modify | 0.061548 | 0.061548 | 0.061548 | 0.0 | 0.56 Other | | 0.01214 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7944e+06 ave 2.7944e+06 max 2.7944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794396 Ave neighs/atom = 1397.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162175481201, Press = 139.221672609491 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 567000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 567000 -64992.703 -64992.703 -65057.11 -65057.11 249.26255 249.26255 51895.009 51895.009 12390.665 12390.665 568000 -64993.206 -64993.206 -65057.228 -65057.228 247.77273 247.77273 51929.116 51929.116 1784.7528 1784.7528 Loop time of 10.9582 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.256 timesteps/s, 182.512 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053105 | 0.053105 | 0.053105 | 0.0 | 0.48 Output | 3.1129e-05 | 3.1129e-05 | 3.1129e-05 | 0.0 | 0.00 Modify | 0.061246 | 0.061246 | 0.061246 | 0.0 | 0.56 Other | | 0.01216 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79466e+06 ave 2.79466e+06 max 2.79466e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794656 Ave neighs/atom = 1397.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162116386061, Press = 138.64062371031 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 568000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 568000 -64993.206 -64993.206 -65057.228 -65057.228 247.77273 247.77273 51929.116 51929.116 1784.7528 1784.7528 569000 -64992.76 -64992.76 -65056.984 -65056.984 248.5533 248.5533 51944.596 51944.596 -3026.6834 -3026.6834 Loop time of 11.0886 on 1 procs for 1000 steps with 2000 atoms Performance: 7.792 ns/day, 3.080 hours/ns, 90.183 timesteps/s, 180.366 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053654 | 0.053654 | 0.053654 | 0.0 | 0.48 Output | 3.8712e-05 | 3.8712e-05 | 3.8712e-05 | 0.0 | 0.00 Modify | 0.062346 | 0.062346 | 0.062346 | 0.0 | 0.56 Other | | 0.01243 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79308e+06 ave 2.79308e+06 max 2.79308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793082 Ave neighs/atom = 1396.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161873264802, Press = 138.344088482694 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 569000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 569000 -64992.76 -64992.76 -65056.984 -65056.984 248.5533 248.5533 51944.596 51944.596 -3026.6834 -3026.6834 570000 -64990.176 -64990.176 -65056.091 -65056.091 255.09934 255.09934 51950.248 51950.248 -4632.9349 -4632.9349 Loop time of 10.9763 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.105 timesteps/s, 182.210 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053303 | 0.053303 | 0.053303 | 0.0 | 0.49 Output | 3.3824e-05 | 3.3824e-05 | 3.3824e-05 | 0.0 | 0.00 Modify | 0.06122 | 0.06122 | 0.06122 | 0.0 | 0.56 Other | | 0.01242 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79231e+06 ave 2.79231e+06 max 2.79231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792312 Ave neighs/atom = 1396.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162798979217, Press = 143.483362807078 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 570000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 570000 -64990.176 -64990.176 -65056.091 -65056.091 255.09934 255.09934 51950.248 51950.248 -4632.9349 -4632.9349 571000 -64991.908 -64991.908 -65057.002 -65057.002 251.92212 251.92212 51951.467 51951.467 -5107.4465 -5107.4465 Loop time of 10.9645 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.203 timesteps/s, 182.407 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052918 | 0.052918 | 0.052918 | 0.0 | 0.48 Output | 7.2777e-05 | 7.2777e-05 | 7.2777e-05 | 0.0 | 0.00 Modify | 0.061061 | 0.061061 | 0.061061 | 0.0 | 0.56 Other | | 0.01244 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79185e+06 ave 2.79185e+06 max 2.79185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791848 Ave neighs/atom = 1395.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162637349394, Press = 146.752216620532 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 571000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 571000 -64991.908 -64991.908 -65057.002 -65057.002 251.92212 251.92212 51951.467 51951.467 -5107.4465 -5107.4465 572000 -64991.74 -64991.74 -65056.379 -65056.379 250.15948 250.15948 51978.93 51978.93 -13686.786 -13686.786 Loop time of 10.9683 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.172 timesteps/s, 182.344 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053047 | 0.053047 | 0.053047 | 0.0 | 0.48 Output | 4.7599e-05 | 4.7599e-05 | 4.7599e-05 | 0.0 | 0.00 Modify | 0.061146 | 0.061146 | 0.061146 | 0.0 | 0.56 Other | | 0.01236 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79222e+06 ave 2.79222e+06 max 2.79222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792224 Ave neighs/atom = 1396.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161666037166, Press = 144.151640752327 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 572000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 572000 -64991.74 -64991.74 -65056.379 -65056.379 250.15948 250.15948 51978.93 51978.93 -13686.786 -13686.786 573000 -64991.72 -64991.72 -65057.021 -65057.021 252.72235 252.72235 51963.297 51963.297 -9156.7866 -9156.7866 Loop time of 11.0865 on 1 procs for 1000 steps with 2000 atoms Performance: 7.793 ns/day, 3.080 hours/ns, 90.200 timesteps/s, 180.399 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053723 | 0.053723 | 0.053723 | 0.0 | 0.48 Output | 4.839e-05 | 4.839e-05 | 4.839e-05 | 0.0 | 0.00 Modify | 0.062745 | 0.062745 | 0.062745 | 0.0 | 0.57 Other | | 0.01266 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79057e+06 ave 2.79057e+06 max 2.79057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790574 Ave neighs/atom = 1395.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161214290728, Press = 137.162309872557 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 573000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 573000 -64991.72 -64991.72 -65057.021 -65057.021 252.72235 252.72235 51963.297 51963.297 -9156.7866 -9156.7866 574000 -64989.123 -64989.123 -65056.546 -65056.546 260.9312 260.9312 51982.551 51982.551 -14872.523 -14872.523 Loop time of 11.0369 on 1 procs for 1000 steps with 2000 atoms Performance: 7.828 ns/day, 3.066 hours/ns, 90.605 timesteps/s, 181.210 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.908 | 10.908 | 10.908 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053872 | 0.053872 | 0.053872 | 0.0 | 0.49 Output | 3.4585e-05 | 3.4585e-05 | 3.4585e-05 | 0.0 | 0.00 Modify | 0.061996 | 0.061996 | 0.061996 | 0.0 | 0.56 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7913e+06 ave 2.7913e+06 max 2.7913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791296 Ave neighs/atom = 1395.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160651474875, Press = 130.981671740064 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 574000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 574000 -64989.123 -64989.123 -65056.546 -65056.546 260.9312 260.9312 51982.551 51982.551 -14872.523 -14872.523 575000 -64989.112 -64989.112 -65055.026 -65055.026 255.09221 255.09221 51939.66 51939.66 -1077.7955 -1077.7955 Loop time of 10.9571 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.265 timesteps/s, 182.530 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052642 | 0.052642 | 0.052642 | 0.0 | 0.48 Output | 3.199e-05 | 3.199e-05 | 3.199e-05 | 0.0 | 0.00 Modify | 0.061126 | 0.061126 | 0.061126 | 0.0 | 0.56 Other | | 0.01224 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79064e+06 ave 2.79064e+06 max 2.79064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790640 Ave neighs/atom = 1395.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161028263048, Press = 126.247027275178 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 575000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 575000 -64989.112 -64989.112 -65055.026 -65055.026 255.09221 255.09221 51939.66 51939.66 -1077.7955 -1077.7955 576000 -64994.763 -64994.763 -65058.46 -65058.46 246.51651 246.51651 51935.192 51935.192 -335.47008 -335.47008 Loop time of 10.9679 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.047 hours/ns, 91.175 timesteps/s, 182.350 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053743 | 0.053743 | 0.053743 | 0.0 | 0.49 Output | 3.187e-05 | 3.187e-05 | 3.187e-05 | 0.0 | 0.00 Modify | 0.061607 | 0.061607 | 0.061607 | 0.0 | 0.56 Other | | 0.01244 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79224e+06 ave 2.79224e+06 max 2.79224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792240 Ave neighs/atom = 1396.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161596508039, Press = 119.824629838529 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 576000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 576000 -64994.763 -64994.763 -65058.46 -65058.46 246.51651 246.51651 51935.192 51935.192 -335.47008 -335.47008 577000 -64991.419 -64991.419 -65057.304 -65057.304 254.98247 254.98247 51927.199 51927.199 2357.1366 2357.1366 Loop time of 10.9763 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.105 timesteps/s, 182.211 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053212 | 0.053212 | 0.053212 | 0.0 | 0.48 Output | 4.8381e-05 | 4.8381e-05 | 4.8381e-05 | 0.0 | 0.00 Modify | 0.061532 | 0.061532 | 0.061532 | 0.0 | 0.56 Other | | 0.01232 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79306e+06 ave 2.79306e+06 max 2.79306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793064 Ave neighs/atom = 1396.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162306434527, Press = 124.791529728163 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 577000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 577000 -64991.419 -64991.419 -65057.304 -65057.304 254.98247 254.98247 51927.199 51927.199 2357.1366 2357.1366 578000 -64990.588 -64990.588 -65057.484 -65057.484 258.89257 258.89257 51883.136 51883.136 16323.492 16323.492 Loop time of 10.9807 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.069 timesteps/s, 182.138 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053016 | 0.053016 | 0.053016 | 0.0 | 0.48 Output | 3.237e-05 | 3.237e-05 | 3.237e-05 | 0.0 | 0.00 Modify | 0.061037 | 0.061037 | 0.061037 | 0.0 | 0.56 Other | | 0.01235 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79303e+06 ave 2.79303e+06 max 2.79303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793030 Ave neighs/atom = 1396.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162478567229, Press = 129.052495755569 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 578000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 578000 -64990.588 -64990.588 -65057.484 -65057.484 258.89257 258.89257 51883.136 51883.136 16323.492 16323.492 579000 -64992.519 -64992.519 -65056.855 -65056.855 248.98572 248.98572 51867.678 51867.678 21258.302 21258.302 Loop time of 10.9785 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.050 hours/ns, 91.087 timesteps/s, 182.174 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05291 | 0.05291 | 0.05291 | 0.0 | 0.48 Output | 3.0698e-05 | 3.0698e-05 | 3.0698e-05 | 0.0 | 0.00 Modify | 0.061259 | 0.061259 | 0.061259 | 0.0 | 0.56 Other | | 0.01246 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79509e+06 ave 2.79509e+06 max 2.79509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795094 Ave neighs/atom = 1397.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162770012594, Press = 135.92260212515 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 579000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 579000 -64992.519 -64992.519 -65056.855 -65056.855 248.98572 248.98572 51867.678 51867.678 21258.302 21258.302 580000 -64991.242 -64991.242 -65056.261 -65056.261 251.62858 251.62858 51913.973 51913.973 6415.8311 6415.8311 Loop time of 11.0686 on 1 procs for 1000 steps with 2000 atoms Performance: 7.806 ns/day, 3.075 hours/ns, 90.345 timesteps/s, 180.691 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053909 | 0.053909 | 0.053909 | 0.0 | 0.49 Output | 3.3452e-05 | 3.3452e-05 | 3.3452e-05 | 0.0 | 0.00 Modify | 0.062466 | 0.062466 | 0.062466 | 0.0 | 0.56 Other | | 0.01318 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79604e+06 ave 2.79604e+06 max 2.79604e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796042 Ave neighs/atom = 1398.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16267306075, Press = 134.921061971725 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 580000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 580000 -64991.242 -64991.242 -65056.261 -65056.261 251.62858 251.62858 51913.973 51913.973 6415.8311 6415.8311 581000 -64995.662 -64995.662 -65059.242 -65059.242 246.05949 246.05949 51915.987 51915.987 5545.2355 5545.2355 Loop time of 10.965 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.199 timesteps/s, 182.398 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053029 | 0.053029 | 0.053029 | 0.0 | 0.48 Output | 3.1258e-05 | 3.1258e-05 | 3.1258e-05 | 0.0 | 0.00 Modify | 0.061061 | 0.061061 | 0.061061 | 0.0 | 0.56 Other | | 0.01219 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79368e+06 ave 2.79368e+06 max 2.79368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793682 Ave neighs/atom = 1396.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161518139183, Press = 128.635503957579 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 581000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 581000 -64995.662 -64995.662 -65059.242 -65059.242 246.05949 246.05949 51915.987 51915.987 5545.2355 5545.2355 582000 -64988.811 -64988.811 -65056.001 -65056.001 260.03213 260.03213 51898.95 51898.95 11369.036 11369.036 Loop time of 11.0488 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.508 timesteps/s, 181.016 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054944 | 0.054944 | 0.054944 | 0.0 | 0.50 Output | 3.0807e-05 | 3.0807e-05 | 3.0807e-05 | 0.0 | 0.00 Modify | 0.062582 | 0.062582 | 0.062582 | 0.0 | 0.57 Other | | 0.01371 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7938e+06 ave 2.7938e+06 max 2.7938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793804 Ave neighs/atom = 1396.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161877930506, Press = 127.775902013498 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 582000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 582000 -64988.811 -64988.811 -65056.001 -65056.001 260.03213 260.03213 51898.95 51898.95 11369.036 11369.036 583000 -64992.877 -64992.877 -65058.169 -65058.169 252.68955 252.68955 51931.977 51931.977 661.10541 661.10541 Loop time of 10.9926 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.054 hours/ns, 90.970 timesteps/s, 181.940 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053509 | 0.053509 | 0.053509 | 0.0 | 0.49 Output | 3.2962e-05 | 3.2962e-05 | 3.2962e-05 | 0.0 | 0.00 Modify | 0.061369 | 0.061369 | 0.061369 | 0.0 | 0.56 Other | | 0.01252 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79459e+06 ave 2.79459e+06 max 2.79459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794594 Ave neighs/atom = 1397.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16248465646, Press = 134.492998850608 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 583000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 583000 -64992.877 -64992.877 -65058.169 -65058.169 252.68955 252.68955 51931.977 51931.977 661.10541 661.10541 584000 -64993.654 -64993.654 -65057.994 -65057.994 249.00596 249.00596 51953.603 51953.603 -6047.9439 -6047.9439 Loop time of 10.983 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.050 timesteps/s, 182.100 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053926 | 0.053926 | 0.053926 | 0.0 | 0.49 Output | 3.4685e-05 | 3.4685e-05 | 3.4685e-05 | 0.0 | 0.00 Modify | 0.061696 | 0.061696 | 0.061696 | 0.0 | 0.56 Other | | 0.01277 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79305e+06 ave 2.79305e+06 max 2.79305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793046 Ave neighs/atom = 1396.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162729077092, Press = 132.643804991892 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 584000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 584000 -64993.654 -64993.654 -65057.994 -65057.994 249.00596 249.00596 51953.603 51953.603 -6047.9439 -6047.9439 585000 -64992.244 -64992.244 -65056.99 -65056.99 250.57085 250.57085 51990.544 51990.544 -17577.641 -17577.641 Loop time of 10.9732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.131 timesteps/s, 182.262 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053532 | 0.053532 | 0.053532 | 0.0 | 0.49 Output | 3.4284e-05 | 3.4284e-05 | 3.4284e-05 | 0.0 | 0.00 Modify | 0.06149 | 0.06149 | 0.06149 | 0.0 | 0.56 Other | | 0.0125 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791936 Ave neighs/atom = 1395.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163145151544, Press = 133.349344688726 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 585000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 585000 -64992.244 -64992.244 -65056.99 -65056.99 250.57085 250.57085 51990.544 51990.544 -17577.641 -17577.641 586000 -64991.651 -64991.651 -65058.106 -65058.106 257.1897 257.1897 51968.098 51968.098 -10709.384 -10709.384 Loop time of 10.9842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.040 timesteps/s, 182.079 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054025 | 0.054025 | 0.054025 | 0.0 | 0.49 Output | 3.3332e-05 | 3.3332e-05 | 3.3332e-05 | 0.0 | 0.00 Modify | 0.061841 | 0.061841 | 0.061841 | 0.0 | 0.56 Other | | 0.01264 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79021e+06 ave 2.79021e+06 max 2.79021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790206 Ave neighs/atom = 1395.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162209398921, Press = 134.105922734542 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 586000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 586000 -64991.651 -64991.651 -65058.106 -65058.106 257.1897 257.1897 51968.098 51968.098 -10709.384 -10709.384 587000 -64992.409 -64992.409 -65056.451 -65056.451 247.84727 247.84727 51962.618 51962.618 -8564.0891 -8564.0891 Loop time of 11.0028 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.886 timesteps/s, 181.772 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053894 | 0.053894 | 0.053894 | 0.0 | 0.49 Output | 3.1078e-05 | 3.1078e-05 | 3.1078e-05 | 0.0 | 0.00 Modify | 0.061811 | 0.061811 | 0.061811 | 0.0 | 0.56 Other | | 0.01277 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79111e+06 ave 2.79111e+06 max 2.79111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791108 Ave neighs/atom = 1395.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161458065289, Press = 130.991654502345 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 587000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 587000 -64992.409 -64992.409 -65056.451 -65056.451 247.84727 247.84727 51962.618 51962.618 -8564.0891 -8564.0891 588000 -64991.938 -64991.938 -65056.227 -65056.227 248.80781 248.80781 51980.899 51980.899 -14272.283 -14272.283 Loop time of 11.0056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.862 timesteps/s, 181.725 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053942 | 0.053942 | 0.053942 | 0.0 | 0.49 Output | 4.7819e-05 | 4.7819e-05 | 4.7819e-05 | 0.0 | 0.00 Modify | 0.062558 | 0.062558 | 0.062558 | 0.0 | 0.57 Other | | 0.01294 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79137e+06 ave 2.79137e+06 max 2.79137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791370 Ave neighs/atom = 1395.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161100470192, Press = 129.646880495673 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 588000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 588000 -64991.938 -64991.938 -65056.227 -65056.227 248.80781 248.80781 51980.899 51980.899 -14272.283 -14272.283 589000 -64993.318 -64993.318 -65057.801 -65057.801 249.55778 249.55778 51965.844 51965.844 -9783.6226 -9783.6226 Loop time of 10.9826 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.053 timesteps/s, 182.106 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053637 | 0.053637 | 0.053637 | 0.0 | 0.49 Output | 3.1489e-05 | 3.1489e-05 | 3.1489e-05 | 0.0 | 0.00 Modify | 0.061622 | 0.061622 | 0.061622 | 0.0 | 0.56 Other | | 0.01265 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79053e+06 ave 2.79053e+06 max 2.79053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790528 Ave neighs/atom = 1395.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160871870697, Press = 133.513681372811 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 589000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 589000 -64993.318 -64993.318 -65057.801 -65057.801 249.55778 249.55778 51965.844 51965.844 -9783.6226 -9783.6226 590000 -64991.633 -64991.633 -65057.996 -65057.996 256.8312 256.8312 51942.242 51942.242 -2346.2049 -2346.2049 Loop time of 10.9798 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.076 timesteps/s, 182.152 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053406 | 0.053406 | 0.053406 | 0.0 | 0.49 Output | 3.4184e-05 | 3.4184e-05 | 3.4184e-05 | 0.0 | 0.00 Modify | 0.061422 | 0.061422 | 0.061422 | 0.0 | 0.56 Other | | 0.01249 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79141e+06 ave 2.79141e+06 max 2.79141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791406 Ave neighs/atom = 1395.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15967878791, Press = 130.396366234157 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 590000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 590000 -64991.633 -64991.633 -65057.996 -65057.996 256.8312 256.8312 51942.242 51942.242 -2346.2049 -2346.2049 591000 -64994.673 -64994.673 -65059.214 -65059.214 249.78295 249.78295 51929.677 51929.677 1283.4071 1283.4071 Loop time of 10.9923 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.973 timesteps/s, 181.946 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054235 | 0.054235 | 0.054235 | 0.0 | 0.49 Output | 3.3133e-05 | 3.3133e-05 | 3.3133e-05 | 0.0 | 0.00 Modify | 0.061901 | 0.061901 | 0.061901 | 0.0 | 0.56 Other | | 0.01267 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79238e+06 ave 2.79238e+06 max 2.79238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792378 Ave neighs/atom = 1396.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158898239795, Press = 131.226105274919 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 591000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 591000 -64994.673 -64994.673 -65059.214 -65059.214 249.78295 249.78295 51929.677 51929.677 1283.4071 1283.4071 592000 -64992.39 -64992.39 -65057.411 -65057.411 251.63889 251.63889 51910.414 51910.414 7584.999 7584.999 Loop time of 10.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.980 timesteps/s, 181.961 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053885 | 0.053885 | 0.053885 | 0.0 | 0.49 Output | 3.3072e-05 | 3.3072e-05 | 3.3072e-05 | 0.0 | 0.00 Modify | 0.061584 | 0.061584 | 0.061584 | 0.0 | 0.56 Other | | 0.01258 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79296e+06 ave 2.79296e+06 max 2.79296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792956 Ave neighs/atom = 1396.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157251467783, Press = 132.514395999478 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 592000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 592000 -64992.39 -64992.39 -65057.411 -65057.411 251.63889 251.63889 51910.414 51910.414 7584.999 7584.999 593000 -64991.49 -64991.49 -65058.559 -65058.559 259.56146 259.56146 51911.288 51911.288 7281.9874 7281.9874 Loop time of 10.9731 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.132 timesteps/s, 182.264 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053096 | 0.053096 | 0.053096 | 0.0 | 0.48 Output | 3.1619e-05 | 3.1619e-05 | 3.1619e-05 | 0.0 | 0.00 Modify | 0.061201 | 0.061201 | 0.061201 | 0.0 | 0.56 Other | | 0.01243 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79396e+06 ave 2.79396e+06 max 2.79396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793964 Ave neighs/atom = 1396.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157991223805, Press = 131.095245240618 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 593000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 593000 -64991.49 -64991.49 -65058.559 -65058.559 259.56146 259.56146 51911.288 51911.288 7281.9874 7281.9874 594000 -64993.123 -64993.123 -65058.297 -65058.297 252.2308 252.2308 51888.994 51888.994 13985.338 13985.338 Loop time of 10.9802 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.073 timesteps/s, 182.147 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053341 | 0.053341 | 0.053341 | 0.0 | 0.49 Output | 3.0478e-05 | 3.0478e-05 | 3.0478e-05 | 0.0 | 0.00 Modify | 0.06133 | 0.06133 | 0.06133 | 0.0 | 0.56 Other | | 0.01239 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79408e+06 ave 2.79408e+06 max 2.79408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794078 Ave neighs/atom = 1397.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158252974971, Press = 136.026651979385 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 594000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 594000 -64993.123 -64993.123 -65058.297 -65058.297 252.2308 252.2308 51888.994 51888.994 13985.338 13985.338 595000 -64992.698 -64992.698 -65058.258 -65058.258 253.72079 253.72079 51843.386 51843.386 28579.424 28579.424 Loop time of 10.9699 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.159 timesteps/s, 182.317 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053043 | 0.053043 | 0.053043 | 0.0 | 0.48 Output | 3.5827e-05 | 3.5827e-05 | 3.5827e-05 | 0.0 | 0.00 Modify | 0.061291 | 0.061291 | 0.061291 | 0.0 | 0.56 Other | | 0.01229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79528e+06 ave 2.79528e+06 max 2.79528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795280 Ave neighs/atom = 1397.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158573162043, Press = 134.101272260168 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 595000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 595000 -64992.698 -64992.698 -65058.258 -65058.258 253.72079 253.72079 51843.386 51843.386 28579.424 28579.424 596000 -64993.38 -64993.38 -65057.09 -65057.09 246.56589 246.56589 51905.407 51905.407 8911.7265 8911.7265 Loop time of 10.9812 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.065 timesteps/s, 182.129 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053173 | 0.053173 | 0.053173 | 0.0 | 0.48 Output | 3.1889e-05 | 3.1889e-05 | 3.1889e-05 | 0.0 | 0.00 Modify | 0.061242 | 0.061242 | 0.061242 | 0.0 | 0.56 Other | | 0.01233 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79715e+06 ave 2.79715e+06 max 2.79715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797146 Ave neighs/atom = 1398.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158452624535, Press = 133.940747558365 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 596000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 596000 -64993.38 -64993.38 -65057.09 -65057.09 246.56589 246.56589 51905.407 51905.407 8911.7265 8911.7265 597000 -64993.268 -64993.268 -65058.654 -65058.654 253.05068 253.05068 51921.569 51921.569 4082.7416 4082.7416 Loop time of 10.9722 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.140 timesteps/s, 182.280 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053459 | 0.053459 | 0.053459 | 0.0 | 0.49 Output | 3.0758e-05 | 3.0758e-05 | 3.0758e-05 | 0.0 | 0.00 Modify | 0.061302 | 0.061302 | 0.061302 | 0.0 | 0.56 Other | | 0.01207 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79421e+06 ave 2.79421e+06 max 2.79421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794208 Ave neighs/atom = 1397.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157944210838, Press = 135.996527078323 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 597000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 597000 -64993.268 -64993.268 -65058.654 -65058.654 253.05068 253.05068 51921.569 51921.569 4082.7416 4082.7416 598000 -64994.514 -64994.514 -65058.002 -65058.002 245.70327 245.70327 51929.366 51929.366 1589.063 1589.063 Loop time of 10.9989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.918 timesteps/s, 181.837 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052888 | 0.052888 | 0.052888 | 0.0 | 0.48 Output | 3.0928e-05 | 3.0928e-05 | 3.0928e-05 | 0.0 | 0.00 Modify | 0.061186 | 0.061186 | 0.061186 | 0.0 | 0.56 Other | | 0.01228 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79356e+06 ave 2.79356e+06 max 2.79356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793564 Ave neighs/atom = 1396.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157912369699, Press = 136.864618555055 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 598000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 598000 -64994.514 -64994.514 -65058.002 -65058.002 245.70327 245.70327 51929.366 51929.366 1589.063 1589.063 599000 -64992.2 -64992.2 -65057.942 -65057.942 254.4294 254.4294 51955.71 51955.71 -6681.3004 -6681.3004 Loop time of 11.0297 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.664 timesteps/s, 181.328 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053965 | 0.053965 | 0.053965 | 0.0 | 0.49 Output | 4.7709e-05 | 4.7709e-05 | 4.7709e-05 | 0.0 | 0.00 Modify | 0.061721 | 0.061721 | 0.061721 | 0.0 | 0.56 Other | | 0.01267 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79295e+06 ave 2.79295e+06 max 2.79295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792954 Ave neighs/atom = 1396.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157748848996, Press = 134.216085675979 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 599000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 599000 -64992.2 -64992.2 -65057.942 -65057.942 254.4294 254.4294 51955.71 51955.71 -6681.3004 -6681.3004 600000 -64991.734 -64991.734 -65057.377 -65057.377 254.04571 254.04571 51981.673 51981.673 -14316.481 -14316.481 Loop time of 11.1158 on 1 procs for 1000 steps with 2000 atoms Performance: 7.773 ns/day, 3.088 hours/ns, 89.962 timesteps/s, 179.924 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.965 | 10.965 | 10.965 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06141 | 0.06141 | 0.06141 | 0.0 | 0.55 Output | 3.705e-05 | 3.705e-05 | 3.705e-05 | 0.0 | 0.00 Modify | 0.070042 | 0.070042 | 0.070042 | 0.0 | 0.63 Other | | 0.01896 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79195e+06 ave 2.79195e+06 max 2.79195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791954 Ave neighs/atom = 1395.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158400140222, Press = 135.83326799528 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 600000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 600000 -64991.734 -64991.734 -65057.377 -65057.377 254.04571 254.04571 51981.673 51981.673 -14316.481 -14316.481 601000 -64993.547 -64993.547 -65058.503 -65058.503 251.38752 251.38752 51957.584 51957.584 -7367.5598 -7367.5598 Loop time of 11.2341 on 1 procs for 1000 steps with 2000 atoms Performance: 7.691 ns/day, 3.121 hours/ns, 89.015 timesteps/s, 178.030 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.079 | 11.079 | 11.079 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063416 | 0.063416 | 0.063416 | 0.0 | 0.56 Output | 3.6799e-05 | 3.6799e-05 | 3.6799e-05 | 0.0 | 0.00 Modify | 0.071454 | 0.071454 | 0.071454 | 0.0 | 0.64 Other | | 0.01981 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79083e+06 ave 2.79083e+06 max 2.79083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790834 Ave neighs/atom = 1395.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157772781962, Press = 137.215161654606 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 601000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 601000 -64993.547 -64993.547 -65058.503 -65058.503 251.38752 251.38752 51957.584 51957.584 -7367.5598 -7367.5598 602000 -64990.058 -64990.058 -65056.914 -65056.914 258.74235 258.74235 52013.293 52013.293 -24220.038 -24220.038 Loop time of 11.2019 on 1 procs for 1000 steps with 2000 atoms Performance: 7.713 ns/day, 3.112 hours/ns, 89.270 timesteps/s, 178.541 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.05 | 11.05 | 11.05 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061377 | 0.061377 | 0.061377 | 0.0 | 0.55 Output | 4.2059e-05 | 4.2059e-05 | 4.2059e-05 | 0.0 | 0.00 Modify | 0.070858 | 0.070858 | 0.070858 | 0.0 | 0.63 Other | | 0.01916 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791916 Ave neighs/atom = 1395.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157436244504, Press = 131.679221716282 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 602000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 602000 -64990.058 -64990.058 -65056.914 -65056.914 258.74235 258.74235 52013.293 52013.293 -24220.038 -24220.038 603000 -64991.453 -64991.453 -65057.154 -65057.154 254.27056 254.27056 52014.161 52014.161 -24830.543 -24830.543 Loop time of 11.2665 on 1 procs for 1000 steps with 2000 atoms Performance: 7.669 ns/day, 3.130 hours/ns, 88.759 timesteps/s, 177.517 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.11 | 11.11 | 11.11 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064289 | 0.064289 | 0.064289 | 0.0 | 0.57 Output | 3.9234e-05 | 3.9234e-05 | 3.9234e-05 | 0.0 | 0.00 Modify | 0.072067 | 0.072067 | 0.072067 | 0.0 | 0.64 Other | | 0.02055 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16512 ave 16512 max 16512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78935e+06 ave 2.78935e+06 max 2.78935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789352 Ave neighs/atom = 1394.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157287880396, Press = 132.604233940937 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 603000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 603000 -64991.453 -64991.453 -65057.154 -65057.154 254.27056 254.27056 52014.161 52014.161 -24830.543 -24830.543 604000 -64991.088 -64991.088 -65057.065 -65057.065 255.33678 255.33678 51966.606 51966.606 -10000.683 -10000.683 Loop time of 11.0724 on 1 procs for 1000 steps with 2000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.315 timesteps/s, 180.629 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058538 | 0.058538 | 0.058538 | 0.0 | 0.53 Output | 9.7442e-05 | 9.7442e-05 | 9.7442e-05 | 0.0 | 0.00 Modify | 0.068578 | 0.068578 | 0.068578 | 0.0 | 0.62 Other | | 0.01739 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.789e+06 ave 2.789e+06 max 2.789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788998 Ave neighs/atom = 1394.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157195653959, Press = 129.044686627975 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 604000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 604000 -64991.088 -64991.088 -65057.065 -65057.065 255.33678 255.33678 51966.606 51966.606 -10000.683 -10000.683 605000 -64992.477 -64992.477 -65058.056 -65058.056 253.79942 253.79942 51945.981 51945.981 -3497.9737 -3497.9737 Loop time of 11.135 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.807 timesteps/s, 179.614 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05844 | 0.05844 | 0.05844 | 0.0 | 0.52 Output | 3.8392e-05 | 3.8392e-05 | 3.8392e-05 | 0.0 | 0.00 Modify | 0.068851 | 0.068851 | 0.068851 | 0.0 | 0.62 Other | | 0.0174 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79142e+06 ave 2.79142e+06 max 2.79142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791422 Ave neighs/atom = 1395.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157981093469, Press = 124.610125964742 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 605000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 605000 -64992.477 -64992.477 -65058.056 -65058.056 253.79942 253.79942 51945.981 51945.981 -3497.9737 -3497.9737 606000 -64992.181 -64992.181 -65057.368 -65057.368 252.28024 252.28024 51927.833 51927.833 2113.8578 2113.8578 Loop time of 11.3036 on 1 procs for 1000 steps with 2000 atoms Performance: 7.644 ns/day, 3.140 hours/ns, 88.467 timesteps/s, 176.935 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063098 | 0.063098 | 0.063098 | 0.0 | 0.56 Output | 4.0386e-05 | 4.0386e-05 | 4.0386e-05 | 0.0 | 0.00 Modify | 0.07154 | 0.07154 | 0.07154 | 0.0 | 0.63 Other | | 0.02042 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79209e+06 ave 2.79209e+06 max 2.79209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792086 Ave neighs/atom = 1396.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158256693743, Press = 126.12435573512 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 606000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 606000 -64992.181 -64992.181 -65057.368 -65057.368 252.28024 252.28024 51927.833 51927.833 2113.8578 2113.8578 607000 -64988.896 -64988.896 -65055.431 -65055.431 257.49748 257.49748 51903.112 51903.112 10171.142 10171.142 Loop time of 11.2117 on 1 procs for 1000 steps with 2000 atoms Performance: 7.706 ns/day, 3.114 hours/ns, 89.193 timesteps/s, 178.385 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062432 | 0.062432 | 0.062432 | 0.0 | 0.56 Output | 3.9004e-05 | 3.9004e-05 | 3.9004e-05 | 0.0 | 0.00 Modify | 0.07126 | 0.07126 | 0.07126 | 0.0 | 0.64 Other | | 0.01954 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79307e+06 ave 2.79307e+06 max 2.79307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793068 Ave neighs/atom = 1396.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158373717353, Press = 127.273204356397 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 607000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 607000 -64988.896 -64988.896 -65055.431 -65055.431 257.49748 257.49748 51903.112 51903.112 10171.142 10171.142 608000 -64992.64 -64992.64 -65056.459 -65056.459 246.98366 246.98366 51871.042 51871.042 20062.363 20062.363 Loop time of 11.3425 on 1 procs for 1000 steps with 2000 atoms Performance: 7.617 ns/day, 3.151 hours/ns, 88.164 timesteps/s, 176.328 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064215 | 0.064215 | 0.064215 | 0.0 | 0.57 Output | 3.7611e-05 | 3.7611e-05 | 3.7611e-05 | 0.0 | 0.00 Modify | 0.072335 | 0.072335 | 0.072335 | 0.0 | 0.64 Other | | 0.02008 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79434e+06 ave 2.79434e+06 max 2.79434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794342 Ave neighs/atom = 1397.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.157117778186, Press = 127.335852147235 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 608000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 608000 -64992.64 -64992.64 -65056.459 -65056.459 246.98366 246.98366 51871.042 51871.042 20062.363 20062.363 609000 -64993.439 -64993.439 -65059.137 -65059.137 254.25821 254.25821 51908.254 51908.254 8021.8283 8021.8283 Loop time of 11.1403 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.095 hours/ns, 89.764 timesteps/s, 179.528 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060713 | 0.060713 | 0.060713 | 0.0 | 0.54 Output | 5.4952e-05 | 5.4952e-05 | 5.4952e-05 | 0.0 | 0.00 Modify | 0.070355 | 0.070355 | 0.070355 | 0.0 | 0.63 Other | | 0.01851 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7958e+06 ave 2.7958e+06 max 2.7958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795800 Ave neighs/atom = 1397.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156518885982, Press = 127.085595609356 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 609000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 609000 -64993.439 -64993.439 -65059.137 -65059.137 254.25821 254.25821 51908.254 51908.254 8021.8283 8021.8283 610000 -64990.046 -64990.046 -65056.98 -65056.98 259.04171 259.04171 51860.677 51860.677 23246.483 23246.483 Loop time of 11.2872 on 1 procs for 1000 steps with 2000 atoms Performance: 7.655 ns/day, 3.135 hours/ns, 88.596 timesteps/s, 177.193 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.135 | 11.135 | 11.135 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062282 | 0.062282 | 0.062282 | 0.0 | 0.55 Output | 3.7169e-05 | 3.7169e-05 | 3.7169e-05 | 0.0 | 0.00 Modify | 0.071063 | 0.071063 | 0.071063 | 0.0 | 0.63 Other | | 0.0191 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79433e+06 ave 2.79433e+06 max 2.79433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794326 Ave neighs/atom = 1397.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155575196012, Press = 130.859973102717 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 610000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 610000 -64990.046 -64990.046 -65056.98 -65056.98 259.04171 259.04171 51860.677 51860.677 23246.483 23246.483 611000 -64991.148 -64991.148 -65057.27 -65057.27 255.89607 255.89607 51915.998 51915.998 5870.7162 5870.7162 Loop time of 11.1393 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.094 hours/ns, 89.772 timesteps/s, 179.545 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059981 | 0.059981 | 0.059981 | 0.0 | 0.54 Output | 4.1889e-05 | 4.1889e-05 | 4.1889e-05 | 0.0 | 0.00 Modify | 0.06967 | 0.06967 | 0.06967 | 0.0 | 0.63 Other | | 0.01815 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79652e+06 ave 2.79652e+06 max 2.79652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796518 Ave neighs/atom = 1398.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155777821303, Press = 131.435546843578 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 611000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 611000 -64991.148 -64991.148 -65057.27 -65057.27 255.89607 255.89607 51915.998 51915.998 5870.7162 5870.7162 612000 -64995.674 -64995.674 -65060.255 -65060.255 249.93748 249.93748 51921.015 51921.015 3700.1786 3700.1786 Loop time of 11.2997 on 1 procs for 1000 steps with 2000 atoms Performance: 7.646 ns/day, 3.139 hours/ns, 88.498 timesteps/s, 176.996 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.145 | 11.145 | 11.145 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063403 | 0.063403 | 0.063403 | 0.0 | 0.56 Output | 3.5516e-05 | 3.5516e-05 | 3.5516e-05 | 0.0 | 0.00 Modify | 0.071305 | 0.071305 | 0.071305 | 0.0 | 0.63 Other | | 0.01951 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79365e+06 ave 2.79365e+06 max 2.79365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793646 Ave neighs/atom = 1396.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155387830715, Press = 134.293141915411 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 612000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 612000 -64995.674 -64995.674 -65060.255 -65060.255 249.93748 249.93748 51921.015 51921.015 3700.1786 3700.1786 613000 -64992.337 -64992.337 -65058.699 -65058.699 256.82706 256.82706 51941.601 51941.601 -2458.7969 -2458.7969 Loop time of 11.4156 on 1 procs for 1000 steps with 2000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.599 timesteps/s, 175.199 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.261 | 11.261 | 11.261 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063203 | 0.063203 | 0.063203 | 0.0 | 0.55 Output | 3.755e-05 | 3.755e-05 | 3.755e-05 | 0.0 | 0.00 Modify | 0.071889 | 0.071889 | 0.071889 | 0.0 | 0.63 Other | | 0.01954 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79359e+06 ave 2.79359e+06 max 2.79359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793594 Ave neighs/atom = 1396.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154936001851, Press = 133.117492833268 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 613000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 613000 -64992.337 -64992.337 -65058.699 -65058.699 256.82706 256.82706 51941.601 51941.601 -2458.7969 -2458.7969 614000 -64989.628 -64989.628 -65055.896 -65055.896 256.46694 256.46694 51953.558 51953.558 -5596.9007 -5596.9007 Loop time of 11.3402 on 1 procs for 1000 steps with 2000 atoms Performance: 7.619 ns/day, 3.150 hours/ns, 88.182 timesteps/s, 176.364 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.185 | 11.185 | 11.185 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063186 | 0.063186 | 0.063186 | 0.0 | 0.56 Output | 3.9945e-05 | 3.9945e-05 | 3.9945e-05 | 0.0 | 0.00 Modify | 0.072115 | 0.072115 | 0.072115 | 0.0 | 0.64 Other | | 0.02014 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79243e+06 ave 2.79243e+06 max 2.79243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792428 Ave neighs/atom = 1396.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154833581026, Press = 134.491385920757 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 614000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 614000 -64989.628 -64989.628 -65055.896 -65055.896 256.46694 256.46694 51953.558 51953.558 -5596.9007 -5596.9007 615000 -64991.425 -64991.425 -65057.301 -65057.301 254.94679 254.94679 51976.349 51976.349 -13145.833 -13145.833 Loop time of 11.2177 on 1 procs for 1000 steps with 2000 atoms Performance: 7.702 ns/day, 3.116 hours/ns, 89.145 timesteps/s, 178.289 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.061 | 11.061 | 11.061 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064342 | 0.064342 | 0.064342 | 0.0 | 0.57 Output | 3.8742e-05 | 3.8742e-05 | 3.8742e-05 | 0.0 | 0.00 Modify | 0.071565 | 0.071565 | 0.071565 | 0.0 | 0.64 Other | | 0.02049 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79189e+06 ave 2.79189e+06 max 2.79189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791890 Ave neighs/atom = 1395.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154637338824, Press = 129.425683947566 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 615000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 615000 -64991.425 -64991.425 -65057.301 -65057.301 254.94679 254.94679 51976.349 51976.349 -13145.833 -13145.833 616000 -64993.817 -64993.817 -65059.317 -65059.317 253.49215 253.49215 51952.766 51952.766 -5931.7905 -5931.7905 Loop time of 11.2373 on 1 procs for 1000 steps with 2000 atoms Performance: 7.689 ns/day, 3.121 hours/ns, 88.989 timesteps/s, 177.978 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063925 | 0.063925 | 0.063925 | 0.0 | 0.57 Output | 3.7129e-05 | 3.7129e-05 | 3.7129e-05 | 0.0 | 0.00 Modify | 0.071189 | 0.071189 | 0.071189 | 0.0 | 0.63 Other | | 0.02025 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79095e+06 ave 2.79095e+06 max 2.79095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790952 Ave neighs/atom = 1395.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154466666012, Press = 131.300259182726 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 616000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 616000 -64993.817 -64993.817 -65059.317 -65059.317 253.49215 253.49215 51952.766 51952.766 -5931.7905 -5931.7905 617000 -64992.733 -64992.733 -65056.879 -65056.879 248.25005 248.25005 51964.793 51964.793 -9211.1645 -9211.1645 Loop time of 11.546 on 1 procs for 1000 steps with 2000 atoms Performance: 7.483 ns/day, 3.207 hours/ns, 86.610 timesteps/s, 173.221 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.386 | 11.386 | 11.386 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06787 | 0.06787 | 0.06787 | 0.0 | 0.59 Output | 3.7359e-05 | 3.7359e-05 | 3.7359e-05 | 0.0 | 0.00 Modify | 0.072425 | 0.072425 | 0.072425 | 0.0 | 0.63 Other | | 0.02008 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79185e+06 ave 2.79185e+06 max 2.79185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791850 Ave neighs/atom = 1395.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154680080326, Press = 128.326748672129 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 617000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 617000 -64992.733 -64992.733 -65056.879 -65056.879 248.25005 248.25005 51964.793 51964.793 -9211.1645 -9211.1645 618000 -64994.058 -64994.058 -65058.876 -65058.876 250.8538 250.8538 51962.459 51962.459 -8933.9254 -8933.9254 Loop time of 11.1912 on 1 procs for 1000 steps with 2000 atoms Performance: 7.720 ns/day, 3.109 hours/ns, 89.356 timesteps/s, 178.711 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060912 | 0.060912 | 0.060912 | 0.0 | 0.54 Output | 3.6628e-05 | 3.6628e-05 | 3.6628e-05 | 0.0 | 0.00 Modify | 0.069954 | 0.069954 | 0.069954 | 0.0 | 0.63 Other | | 0.01868 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79135e+06 ave 2.79135e+06 max 2.79135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791352 Ave neighs/atom = 1395.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155237292805, Press = 126.219940875182 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 618000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 618000 -64994.058 -64994.058 -65058.876 -65058.876 250.8538 250.8538 51962.459 51962.459 -8933.9254 -8933.9254 619000 -64991.577 -64991.577 -65058.235 -65058.235 257.97339 257.97339 51949.188 51949.188 -4741.2562 -4741.2562 Loop time of 11.1841 on 1 procs for 1000 steps with 2000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.413 timesteps/s, 178.825 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.028 | 11.028 | 11.028 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064384 | 0.064384 | 0.064384 | 0.0 | 0.58 Output | 3.9604e-05 | 3.9604e-05 | 3.9604e-05 | 0.0 | 0.00 Modify | 0.071295 | 0.071295 | 0.071295 | 0.0 | 0.64 Other | | 0.02045 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79141e+06 ave 2.79141e+06 max 2.79141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791412 Ave neighs/atom = 1395.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15510074505, Press = 126.937121000307 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 619000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 619000 -64991.577 -64991.577 -65058.235 -65058.235 257.97339 257.97339 51949.188 51949.188 -4741.2562 -4741.2562 620000 -64990.41 -64990.41 -65057.063 -65057.063 257.95143 257.95143 51934.503 51934.503 74.608546 74.608546 Loop time of 11.2546 on 1 procs for 1000 steps with 2000 atoms Performance: 7.677 ns/day, 3.126 hours/ns, 88.853 timesteps/s, 177.706 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.096 | 11.096 | 11.096 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065219 | 0.065219 | 0.065219 | 0.0 | 0.58 Output | 5.6716e-05 | 5.6716e-05 | 5.6716e-05 | 0.0 | 0.00 Modify | 0.071762 | 0.071762 | 0.071762 | 0.0 | 0.64 Other | | 0.02119 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79211e+06 ave 2.79211e+06 max 2.79211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792112 Ave neighs/atom = 1396.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155066088869, Press = 128.883598579989 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 620000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 620000 -64990.41 -64990.41 -65057.063 -65057.063 257.95143 257.95143 51934.503 51934.503 74.608546 74.608546 621000 -64993.216 -64993.216 -65057.685 -65057.685 249.50495 249.50495 51913.618 51913.618 6594.8032 6594.8032 Loop time of 11.3166 on 1 procs for 1000 steps with 2000 atoms Performance: 7.635 ns/day, 3.143 hours/ns, 88.366 timesteps/s, 176.732 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.152 | 11.152 | 11.152 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069219 | 0.069219 | 0.069219 | 0.0 | 0.61 Output | 3.764e-05 | 3.764e-05 | 3.764e-05 | 0.0 | 0.00 Modify | 0.072955 | 0.072955 | 0.072955 | 0.0 | 0.64 Other | | 0.02274 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79296e+06 ave 2.79296e+06 max 2.79296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792962 Ave neighs/atom = 1396.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154260257257, Press = 128.914604838219 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 621000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 621000 -64993.216 -64993.216 -65057.685 -65057.685 249.50495 249.50495 51913.618 51913.618 6594.8032 6594.8032 622000 -64993.814 -64993.814 -65058.831 -65058.831 251.62553 251.62553 51910.569 51910.569 7185.2654 7185.2654 Loop time of 11.4033 on 1 procs for 1000 steps with 2000 atoms Performance: 7.577 ns/day, 3.168 hours/ns, 87.694 timesteps/s, 175.388 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06551 | 0.06551 | 0.06551 | 0.0 | 0.57 Output | 4.8811e-05 | 4.8811e-05 | 4.8811e-05 | 0.0 | 0.00 Modify | 0.073607 | 0.073607 | 0.073607 | 0.0 | 0.65 Other | | 0.02159 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79375e+06 ave 2.79375e+06 max 2.79375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793748 Ave neighs/atom = 1396.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154021731414, Press = 129.786238091358 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 622000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 622000 -64993.814 -64993.814 -65058.831 -65058.831 251.62553 251.62553 51910.569 51910.569 7185.2654 7185.2654 623000 -64992.057 -64992.057 -65057.161 -65057.161 251.95666 251.95666 51869.559 51869.559 20690.285 20690.285 Loop time of 11.4367 on 1 procs for 1000 steps with 2000 atoms Performance: 7.555 ns/day, 3.177 hours/ns, 87.438 timesteps/s, 174.876 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064874 | 0.064874 | 0.064874 | 0.0 | 0.57 Output | 4.0495e-05 | 4.0495e-05 | 4.0495e-05 | 0.0 | 0.00 Modify | 0.073399 | 0.073399 | 0.073399 | 0.0 | 0.64 Other | | 0.0204 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79423e+06 ave 2.79423e+06 max 2.79423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794234 Ave neighs/atom = 1397.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15331930998, Press = 133.287802264348 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 623000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 623000 -64992.057 -64992.057 -65057.161 -65057.161 251.95666 251.95666 51869.559 51869.559 20690.285 20690.285 624000 -64988.975 -64988.975 -65055.565 -65055.565 257.71125 257.71125 51916.4 51916.4 6113.1774 6113.1774 Loop time of 11.1724 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.103 hours/ns, 89.506 timesteps/s, 179.013 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063664 | 0.063664 | 0.063664 | 0.0 | 0.57 Output | 3.6288e-05 | 3.6288e-05 | 3.6288e-05 | 0.0 | 0.00 Modify | 0.071242 | 0.071242 | 0.071242 | 0.0 | 0.64 Other | | 0.02011 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79587e+06 ave 2.79587e+06 max 2.79587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795872 Ave neighs/atom = 1397.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153804331503, Press = 135.246683019303 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 624000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 624000 -64988.975 -64988.975 -65055.565 -65055.565 257.71125 257.71125 51916.4 51916.4 6113.1774 6113.1774 625000 -64994.155 -64994.155 -65057.858 -65057.858 246.53657 246.53657 51921.724 51921.724 3755.8755 3755.8755 Loop time of 11.2463 on 1 procs for 1000 steps with 2000 atoms Performance: 7.683 ns/day, 3.124 hours/ns, 88.918 timesteps/s, 177.837 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.093 | 11.093 | 11.093 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062898 | 0.062898 | 0.062898 | 0.0 | 0.56 Output | 5.6506e-05 | 5.6506e-05 | 5.6506e-05 | 0.0 | 0.00 Modify | 0.071204 | 0.071204 | 0.071204 | 0.0 | 0.63 Other | | 0.01957 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79367e+06 ave 2.79367e+06 max 2.79367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793674 Ave neighs/atom = 1396.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154336534268, Press = 131.626262042799 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 625000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 625000 -64994.155 -64994.155 -65057.858 -65057.858 246.53657 246.53657 51921.724 51921.724 3755.8755 3755.8755 626000 -64992.358 -64992.358 -65056.612 -65056.612 248.66898 248.66898 51923.461 51923.461 3680.3745 3680.3745 Loop time of 11.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 7.753 ns/day, 3.095 hours/ns, 89.737 timesteps/s, 179.475 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.006 | 11.006 | 11.006 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057104 | 0.057104 | 0.057104 | 0.0 | 0.51 Output | 3.9233e-05 | 3.9233e-05 | 3.9233e-05 | 0.0 | 0.00 Modify | 0.065367 | 0.065367 | 0.065367 | 0.0 | 0.59 Other | | 0.015 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79334e+06 ave 2.79334e+06 max 2.79334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793342 Ave neighs/atom = 1396.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154403336606, Press = 126.336977064693 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 626000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 626000 -64992.358 -64992.358 -65056.612 -65056.612 248.66898 248.66898 51923.461 51923.461 3680.3745 3680.3745 627000 -64990.166 -64990.166 -65057.052 -65057.052 258.85667 258.85667 51939.979 51939.979 -1606.5347 -1606.5347 Loop time of 10.9634 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.212 timesteps/s, 182.425 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053008 | 0.053008 | 0.053008 | 0.0 | 0.48 Output | 3.3703e-05 | 3.3703e-05 | 3.3703e-05 | 0.0 | 0.00 Modify | 0.061182 | 0.061182 | 0.061182 | 0.0 | 0.56 Other | | 0.01186 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79323e+06 ave 2.79323e+06 max 2.79323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793226 Ave neighs/atom = 1396.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154552742023, Press = 124.351839476854 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 627000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 627000 -64990.166 -64990.166 -65057.052 -65057.052 258.85667 258.85667 51939.979 51939.979 -1606.5347 -1606.5347 628000 -64992.574 -64992.574 -65058.054 -65058.054 253.4141 253.4141 51981.809 51981.809 -15085.434 -15085.434 Loop time of 10.9738 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.127 timesteps/s, 182.253 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053019 | 0.053019 | 0.053019 | 0.0 | 0.48 Output | 4.0916e-05 | 4.0916e-05 | 4.0916e-05 | 0.0 | 0.00 Modify | 0.061068 | 0.061068 | 0.061068 | 0.0 | 0.56 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79247e+06 ave 2.79247e+06 max 2.79247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792466 Ave neighs/atom = 1396.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154446206079, Press = 122.988126606626 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 628000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 628000 -64992.574 -64992.574 -65058.054 -65058.054 253.4141 253.4141 51981.809 51981.809 -15085.434 -15085.434 629000 -64993.698 -64993.698 -65057.805 -65057.805 248.10141 248.10141 51978.381 51978.381 -13390.091 -13390.091 Loop time of 10.9761 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.107 timesteps/s, 182.215 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052634 | 0.052634 | 0.052634 | 0.0 | 0.48 Output | 3.2531e-05 | 3.2531e-05 | 3.2531e-05 | 0.0 | 0.00 Modify | 0.061224 | 0.061224 | 0.061224 | 0.0 | 0.56 Other | | 0.01209 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79055e+06 ave 2.79055e+06 max 2.79055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790546 Ave neighs/atom = 1395.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154601433554, Press = 124.178838746943 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 629000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 629000 -64993.698 -64993.698 -65057.805 -65057.805 248.10141 248.10141 51978.381 51978.381 -13390.091 -13390.091 630000 -64991.507 -64991.507 -65056.611 -65056.611 251.95725 251.95725 51967.972 51967.972 -10474.767 -10474.767 Loop time of 10.9905 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.988 timesteps/s, 181.976 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053259 | 0.053259 | 0.053259 | 0.0 | 0.48 Output | 4.3201e-05 | 4.3201e-05 | 4.3201e-05 | 0.0 | 0.00 Modify | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.56 Other | | 0.01252 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79081e+06 ave 2.79081e+06 max 2.79081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790812 Ave neighs/atom = 1395.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154587881558, Press = 121.500369130163 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 630000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 630000 -64991.507 -64991.507 -65056.611 -65056.611 251.95725 251.95725 51967.972 51967.972 -10474.767 -10474.767 631000 -64993.338 -64993.338 -65057.236 -65057.236 247.29077 247.29077 51950.029 51950.029 -4745.3782 -4745.3782 Loop time of 10.9857 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.027 timesteps/s, 182.054 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053248 | 0.053248 | 0.053248 | 0.0 | 0.48 Output | 4.5615e-05 | 4.5615e-05 | 4.5615e-05 | 0.0 | 0.00 Modify | 0.061467 | 0.061467 | 0.061467 | 0.0 | 0.56 Other | | 0.01209 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79126e+06 ave 2.79126e+06 max 2.79126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791262 Ave neighs/atom = 1395.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154810447243, Press = 118.345168697301 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 631000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 631000 -64993.338 -64993.338 -65057.236 -65057.236 247.29077 247.29077 51950.029 51950.029 -4745.3782 -4745.3782 632000 -64992.622 -64992.622 -65057.661 -65057.661 251.70611 251.70611 51970.029 51970.029 -11103.716 -11103.716 Loop time of 10.9849 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.051 hours/ns, 91.034 timesteps/s, 182.069 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05384 | 0.05384 | 0.05384 | 0.0 | 0.49 Output | 3.197e-05 | 3.197e-05 | 3.197e-05 | 0.0 | 0.00 Modify | 0.061628 | 0.061628 | 0.061628 | 0.0 | 0.56 Other | | 0.01235 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79204e+06 ave 2.79204e+06 max 2.79204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792036 Ave neighs/atom = 1396.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1555905209, Press = 122.654655238827 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 632000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 632000 -64992.622 -64992.622 -65057.661 -65057.661 251.70611 251.70611 51970.029 51970.029 -11103.716 -11103.716 633000 -64990.411 -64990.411 -65054.847 -65054.847 249.37272 249.37272 51965.559 51965.559 -9385.8431 -9385.8431 Loop time of 10.9627 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.218 timesteps/s, 182.437 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05339 | 0.05339 | 0.05339 | 0.0 | 0.49 Output | 3.1449e-05 | 3.1449e-05 | 3.1449e-05 | 0.0 | 0.00 Modify | 0.0613 | 0.0613 | 0.0613 | 0.0 | 0.56 Other | | 0.01203 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79078e+06 ave 2.79078e+06 max 2.79078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790780 Ave neighs/atom = 1395.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155959129261, Press = 118.686530242416 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 633000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 633000 -64990.411 -64990.411 -65054.847 -65054.847 249.37272 249.37272 51965.559 51965.559 -9385.8431 -9385.8431 634000 -64991.353 -64991.353 -65057.819 -65057.819 257.23065 257.23065 51937.76 51937.76 -1050.3415 -1050.3415 Loop time of 10.9771 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.099 timesteps/s, 182.197 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053886 | 0.053886 | 0.053886 | 0.0 | 0.49 Output | 3.1039e-05 | 3.1039e-05 | 3.1039e-05 | 0.0 | 0.00 Modify | 0.061655 | 0.061655 | 0.061655 | 0.0 | 0.56 Other | | 0.0122 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79137e+06 ave 2.79137e+06 max 2.79137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791368 Ave neighs/atom = 1395.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155143859483, Press = 112.093183649366 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 634000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 634000 -64991.353 -64991.353 -65057.819 -65057.819 257.23065 257.23065 51937.76 51937.76 -1050.3415 -1050.3415 635000 -64990.295 -64990.295 -65057.729 -65057.729 260.97948 260.97948 51924.419 51924.419 3094.7657 3094.7657 Loop time of 10.9915 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.979 timesteps/s, 181.959 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053809 | 0.053809 | 0.053809 | 0.0 | 0.49 Output | 3.1259e-05 | 3.1259e-05 | 3.1259e-05 | 0.0 | 0.00 Modify | 0.061617 | 0.061617 | 0.061617 | 0.0 | 0.56 Other | | 0.01213 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79259e+06 ave 2.79259e+06 max 2.79259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792592 Ave neighs/atom = 1396.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154824218487, Press = 105.94132610737 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 635000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 635000 -64990.295 -64990.295 -65057.729 -65057.729 260.97948 260.97948 51924.419 51924.419 3094.7657 3094.7657 636000 -64990.624 -64990.624 -65056.847 -65056.847 256.29173 256.29173 51900.055 51900.055 11219.019 11219.019 Loop time of 10.9898 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.994 timesteps/s, 181.988 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05353 | 0.05353 | 0.05353 | 0.0 | 0.49 Output | 3.1769e-05 | 3.1769e-05 | 3.1769e-05 | 0.0 | 0.00 Modify | 0.061558 | 0.061558 | 0.061558 | 0.0 | 0.56 Other | | 0.01224 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79327e+06 ave 2.79327e+06 max 2.79327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793270 Ave neighs/atom = 1396.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154920308773, Press = 106.606439383196 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 636000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 636000 -64990.624 -64990.624 -65056.847 -65056.847 256.29173 256.29173 51900.055 51900.055 11219.019 11219.019 637000 -64988.796 -64988.796 -65057.038 -65057.038 264.10339 264.10339 51852.699 51852.699 25788.811 25788.811 Loop time of 10.9752 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.115 timesteps/s, 182.230 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053483 | 0.053483 | 0.053483 | 0.0 | 0.49 Output | 3.7741e-05 | 3.7741e-05 | 3.7741e-05 | 0.0 | 0.00 Modify | 0.061472 | 0.061472 | 0.061472 | 0.0 | 0.56 Other | | 0.01209 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79431e+06 ave 2.79431e+06 max 2.79431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794308 Ave neighs/atom = 1397.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153767610292, Press = 105.967010753194 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 637000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 637000 -64988.796 -64988.796 -65057.038 -65057.038 264.10339 264.10339 51852.699 51852.699 25788.811 25788.811 638000 -64991.114 -64991.114 -65056.93 -65056.93 254.71216 254.71216 51882.919 51882.919 16475.39 16475.39 Loop time of 10.9971 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.055 hours/ns, 90.933 timesteps/s, 181.866 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053694 | 0.053694 | 0.053694 | 0.0 | 0.49 Output | 3.2401e-05 | 3.2401e-05 | 3.2401e-05 | 0.0 | 0.00 Modify | 0.061681 | 0.061681 | 0.061681 | 0.0 | 0.56 Other | | 0.01234 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79698e+06 ave 2.79698e+06 max 2.79698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796978 Ave neighs/atom = 1398.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15349585635, Press = 107.226373818974 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 638000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 638000 -64991.114 -64991.114 -65056.93 -65056.93 254.71216 254.71216 51882.919 51882.919 16475.39 16475.39 639000 -64990.779 -64990.779 -65058.681 -65058.681 262.78837 262.78837 51904.627 51904.627 9275.5477 9275.5477 Loop time of 10.989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 91.000 timesteps/s, 181.999 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053402 | 0.053402 | 0.053402 | 0.0 | 0.49 Output | 3.179e-05 | 3.179e-05 | 3.179e-05 | 0.0 | 0.00 Modify | 0.061844 | 0.061844 | 0.061844 | 0.0 | 0.56 Other | | 0.01204 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79551e+06 ave 2.79551e+06 max 2.79551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795508 Ave neighs/atom = 1397.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153655291515, Press = 111.495660879159 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 639000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 639000 -64990.779 -64990.779 -65058.681 -65058.681 262.78837 262.78837 51904.627 51904.627 9275.5477 9275.5477 640000 -64992.625 -64992.625 -65058.306 -65058.306 254.19258 254.19258 51901.541 51901.541 10044.058 10044.058 Loop time of 11.3848 on 1 procs for 1000 steps with 2000 atoms Performance: 7.589 ns/day, 3.162 hours/ns, 87.837 timesteps/s, 175.673 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.253 | 11.253 | 11.253 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055778 | 0.055778 | 0.055778 | 0.0 | 0.49 Output | 5.1136e-05 | 5.1136e-05 | 5.1136e-05 | 0.0 | 0.00 Modify | 0.063674 | 0.063674 | 0.063674 | 0.0 | 0.56 Other | | 0.01228 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79416e+06 ave 2.79416e+06 max 2.79416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794164 Ave neighs/atom = 1397.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152889265775, Press = 116.414634048421 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 640000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 640000 -64992.625 -64992.625 -65058.306 -65058.306 254.19258 254.19258 51901.541 51901.541 10044.058 10044.058 641000 -64996.423 -64996.423 -65060.355 -65060.355 247.42348 247.42348 51901.694 51901.694 9831.3795 9831.3795 Loop time of 11.0468 on 1 procs for 1000 steps with 2000 atoms Performance: 7.821 ns/day, 3.069 hours/ns, 90.524 timesteps/s, 181.048 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.915 | 10.915 | 10.915 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054554 | 0.054554 | 0.054554 | 0.0 | 0.49 Output | 5.0174e-05 | 5.0174e-05 | 5.0174e-05 | 0.0 | 0.00 Modify | 0.063692 | 0.063692 | 0.063692 | 0.0 | 0.58 Other | | 0.01308 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7946e+06 ave 2.7946e+06 max 2.7946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794602 Ave neighs/atom = 1397.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152680540434, Press = 114.469871170884 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 641000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 641000 -64996.423 -64996.423 -65060.355 -65060.355 247.42348 247.42348 51901.694 51901.694 9831.3795 9831.3795 642000 -64994.437 -64994.437 -65059.222 -65059.222 250.72247 250.72247 51938.095 51938.095 -1325.8379 -1325.8379 Loop time of 11.0104 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.058 hours/ns, 90.823 timesteps/s, 181.646 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05365 | 0.05365 | 0.05365 | 0.0 | 0.49 Output | 3.1739e-05 | 3.1739e-05 | 3.1739e-05 | 0.0 | 0.00 Modify | 0.062085 | 0.062085 | 0.062085 | 0.0 | 0.56 Other | | 0.01212 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79433e+06 ave 2.79433e+06 max 2.79433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794326 Ave neighs/atom = 1397.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151835663741, Press = 115.039638980194 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 642000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 642000 -64994.437 -64994.437 -65059.222 -65059.222 250.72247 250.72247 51938.095 51938.095 -1325.8379 -1325.8379 643000 -64991.108 -64991.108 -65056.868 -65056.868 254.49995 254.49995 51966.702 51966.702 -10042.86 -10042.86 Loop time of 11.2013 on 1 procs for 1000 steps with 2000 atoms Performance: 7.713 ns/day, 3.111 hours/ns, 89.276 timesteps/s, 178.551 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054516 | 0.054516 | 0.054516 | 0.0 | 0.49 Output | 3.9163e-05 | 3.9163e-05 | 3.9163e-05 | 0.0 | 0.00 Modify | 0.063081 | 0.063081 | 0.063081 | 0.0 | 0.56 Other | | 0.01224 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79264e+06 ave 2.79264e+06 max 2.79264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792642 Ave neighs/atom = 1396.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152058231336, Press = 116.988410112675 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 643000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 643000 -64991.108 -64991.108 -65056.868 -65056.868 254.49995 254.49995 51966.702 51966.702 -10042.86 -10042.86 644000 -64997.648 -64997.648 -65060.096 -65060.096 241.6809 241.6809 51937.97 51937.97 -1619.3468 -1619.3468 Loop time of 11.0251 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.063 hours/ns, 90.702 timesteps/s, 181.404 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 | 10.896 | 10.896 | 10.896 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053482 | 0.053482 | 0.053482 | 0.0 | 0.49 Output | 3.6608e-05 | 3.6608e-05 | 3.6608e-05 | 0.0 | 0.00 Modify | 0.062831 | 0.062831 | 0.062831 | 0.0 | 0.57 Other | | 0.01267 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16523 ave 16523 max 16523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79106e+06 ave 2.79106e+06 max 2.79106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791060 Ave neighs/atom = 1395.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152584645309, Press = 120.782149234688 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 644000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 644000 -64997.648 -64997.648 -65060.096 -65060.096 241.6809 241.6809 51937.97 51937.97 -1619.3468 -1619.3468 645000 -64992.444 -64992.444 -65056.017 -65056.017 246.03329 246.03329 51962.193 51962.193 -8446.0554 -8446.0554 Loop time of 10.9897 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.994 timesteps/s, 181.988 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053297 | 0.053297 | 0.053297 | 0.0 | 0.48 Output | 3.186e-05 | 3.186e-05 | 3.186e-05 | 0.0 | 0.00 Modify | 0.060417 | 0.060417 | 0.060417 | 0.0 | 0.55 Other | | 0.01135 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79248e+06 ave 2.79248e+06 max 2.79248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792478 Ave neighs/atom = 1396.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152363693489, Press = 126.052234822413 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 645000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 645000 -64992.444 -64992.444 -65056.017 -65056.017 246.03329 246.03329 51962.193 51962.193 -8446.0554 -8446.0554 646000 -64991.722 -64991.722 -65058.771 -65058.771 259.48762 259.48762 51970.277 51970.277 -11337.185 -11337.185 Loop time of 10.9853 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.051 hours/ns, 91.031 timesteps/s, 182.062 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052842 | 0.052842 | 0.052842 | 0.0 | 0.48 Output | 3.2982e-05 | 3.2982e-05 | 3.2982e-05 | 0.0 | 0.00 Modify | 0.060418 | 0.060418 | 0.060418 | 0.0 | 0.55 Other | | 0.01136 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79153e+06 ave 2.79153e+06 max 2.79153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791530 Ave neighs/atom = 1395.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152282007998, Press = 123.941922360627 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 646000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 646000 -64991.722 -64991.722 -65058.771 -65058.771 259.48762 259.48762 51970.277 51970.277 -11337.185 -11337.185 647000 -64991.776 -64991.776 -65058.512 -65058.512 258.2723 258.2723 51951.894 51951.894 -5603.2648 -5603.2648 Loop time of 11.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.672 timesteps/s, 181.344 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053167 | 0.053167 | 0.053167 | 0.0 | 0.48 Output | 0.00030638 | 0.00030638 | 0.00030638 | 0.0 | 0.00 Modify | 0.060995 | 0.060995 | 0.060995 | 0.0 | 0.55 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79117e+06 ave 2.79117e+06 max 2.79117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791168 Ave neighs/atom = 1395.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152912479258, Press = 119.826450090919 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 647000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 647000 -64991.776 -64991.776 -65058.512 -65058.512 258.2723 258.2723 51951.894 51951.894 -5603.2648 -5603.2648 648000 -64991.439 -64991.439 -65057.453 -65057.453 255.48001 255.48001 51944.737 51944.737 -3309.9209 -3309.9209 Loop time of 11.0022 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.891 timesteps/s, 181.782 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053855 | 0.053855 | 0.053855 | 0.0 | 0.49 Output | 3.6609e-05 | 3.6609e-05 | 3.6609e-05 | 0.0 | 0.00 Modify | 0.062928 | 0.062928 | 0.062928 | 0.0 | 0.57 Other | | 0.01276 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79189e+06 ave 2.79189e+06 max 2.79189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791886 Ave neighs/atom = 1395.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153378742324, Press = 122.613816124236 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 648000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 648000 -64991.439 -64991.439 -65057.453 -65057.453 255.48001 255.48001 51944.737 51944.737 -3309.9209 -3309.9209 649000 -64989.181 -64989.181 -65057.751 -65057.751 265.37206 265.37206 51924.365 51924.365 3286.8216 3286.8216 Loop time of 10.9547 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.285 timesteps/s, 182.570 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053364 | 0.053364 | 0.053364 | 0.0 | 0.49 Output | 2.9676e-05 | 2.9676e-05 | 2.9676e-05 | 0.0 | 0.00 Modify | 0.060259 | 0.060259 | 0.060259 | 0.0 | 0.55 Other | | 0.0113 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7925e+06 ave 2.7925e+06 max 2.7925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792502 Ave neighs/atom = 1396.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154073615525, Press = 122.540017045642 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 649000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 649000 -64989.181 -64989.181 -65057.751 -65057.751 265.37206 265.37206 51924.365 51924.365 3286.8216 3286.8216 650000 -64991.612 -64991.612 -65058.618 -65058.618 259.32074 259.32074 51910.887 51910.887 7224.7657 7224.7657 Loop time of 10.9607 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.235 timesteps/s, 182.470 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053289 | 0.053289 | 0.053289 | 0.0 | 0.49 Output | 3.0377e-05 | 3.0377e-05 | 3.0377e-05 | 0.0 | 0.00 Modify | 0.060379 | 0.060379 | 0.060379 | 0.0 | 0.55 Other | | 0.01138 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7932e+06 ave 2.7932e+06 max 2.7932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793196 Ave neighs/atom = 1396.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153700844091, Press = 125.980610016026 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 650000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 650000 -64991.612 -64991.612 -65058.618 -65058.618 259.32074 259.32074 51910.887 51910.887 7224.7657 7224.7657 651000 -64992.183 -64992.183 -65058.317 -65058.317 255.94385 255.94385 51881.638 51881.638 16515.68 16515.68 Loop time of 10.977 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.100 timesteps/s, 182.199 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053024 | 0.053024 | 0.053024 | 0.0 | 0.48 Output | 3.3673e-05 | 3.3673e-05 | 3.3673e-05 | 0.0 | 0.00 Modify | 0.06032 | 0.06032 | 0.06032 | 0.0 | 0.55 Other | | 0.01139 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79429e+06 ave 2.79429e+06 max 2.79429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794292 Ave neighs/atom = 1397.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153256659153, Press = 129.216587120068 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 651000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 651000 -64992.183 -64992.183 -65058.317 -65058.317 255.94385 255.94385 51881.638 51881.638 16515.68 16515.68 652000 -64992.2 -64992.2 -65057.964 -65057.964 254.51427 254.51427 51849.035 51849.035 27031.07 27031.07 Loop time of 11.0139 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.795 timesteps/s, 181.589 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 | 10.888 | 10.888 | 10.888 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053291 | 0.053291 | 0.053291 | 0.0 | 0.48 Output | 4.5385e-05 | 4.5385e-05 | 4.5385e-05 | 0.0 | 0.00 Modify | 0.060576 | 0.060576 | 0.060576 | 0.0 | 0.55 Other | | 0.01147 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79535e+06 ave 2.79535e+06 max 2.79535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795352 Ave neighs/atom = 1397.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153491409112, Press = 127.773775998682 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 652000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 652000 -64992.2 -64992.2 -65057.964 -65057.964 254.51427 254.51427 51849.035 51849.035 27031.07 27031.07 653000 -64992.953 -64992.953 -65058.599 -65058.599 254.05754 254.05754 51887.064 51887.064 14680.22 14680.22 Loop time of 11.0258 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.696 timesteps/s, 181.393 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 | 10.9 | 10.9 | 10.9 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053214 | 0.053214 | 0.053214 | 0.0 | 0.48 Output | 3.4605e-05 | 3.4605e-05 | 3.4605e-05 | 0.0 | 0.00 Modify | 0.060922 | 0.060922 | 0.060922 | 0.0 | 0.55 Other | | 0.01151 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79697e+06 ave 2.79697e+06 max 2.79697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796972 Ave neighs/atom = 1398.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153257443696, Press = 128.474458228897 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 653000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 653000 -64992.953 -64992.953 -65058.599 -65058.599 254.05754 254.05754 51887.064 51887.064 14680.22 14680.22 654000 -64990.398 -64990.398 -65057.482 -65057.482 259.62378 259.62378 51913.552 51913.552 6681.9416 6681.9416 Loop time of 11.0718 on 1 procs for 1000 steps with 2000 atoms Performance: 7.804 ns/day, 3.076 hours/ns, 90.319 timesteps/s, 180.639 katom-step/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 | 10.941 | 10.941 | 10.941 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053011 | 0.053011 | 0.053011 | 0.0 | 0.48 Output | 3.4935e-05 | 3.4935e-05 | 3.4935e-05 | 0.0 | 0.00 Modify | 0.060272 | 0.060272 | 0.060272 | 0.0 | 0.54 Other | | 0.01728 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79516e+06 ave 2.79516e+06 max 2.79516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795158 Ave neighs/atom = 1397.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15314242017, Press = 131.892208054209 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 654000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 654000 -64990.398 -64990.398 -65057.482 -65057.482 259.62378 259.62378 51913.552 51913.552 6681.9416 6681.9416 655000 -64992.556 -64992.556 -65057.929 -65057.929 253.00042 253.00042 51926.077 51926.077 2877.9217 2877.9217 Loop time of 11.0279 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.679 timesteps/s, 181.358 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053059 | 0.053059 | 0.053059 | 0.0 | 0.48 Output | 3.6508e-05 | 3.6508e-05 | 3.6508e-05 | 0.0 | 0.00 Modify | 0.061282 | 0.061282 | 0.061282 | 0.0 | 0.56 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7937e+06 ave 2.7937e+06 max 2.7937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793702 Ave neighs/atom = 1396.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152457184269, Press = 132.936363295351 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 655000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 655000 -64992.556 -64992.556 -65057.929 -65057.929 253.00042 253.00042 51926.077 51926.077 2877.9217 2877.9217 656000 -64990.971 -64990.971 -65057.463 -65057.463 257.32962 257.32962 51933.842 51933.842 180.50935 180.50935 Loop time of 11.0308 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.656 timesteps/s, 181.311 katom-step/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 | 10.906 | 10.906 | 10.906 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053033 | 0.053033 | 0.053033 | 0.0 | 0.48 Output | 3.6248e-05 | 3.6248e-05 | 3.6248e-05 | 0.0 | 0.00 Modify | 0.060558 | 0.060558 | 0.060558 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79325e+06 ave 2.79325e+06 max 2.79325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793254 Ave neighs/atom = 1396.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152928131092, Press = 133.203651891231 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 656000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 656000 -64990.971 -64990.971 -65057.463 -65057.463 257.32962 257.32962 51933.842 51933.842 180.50935 180.50935 657000 -64994.021 -64994.021 -65059.087 -65059.087 251.81263 251.81263 51970.245 51970.245 -11311.699 -11311.699 Loop time of 10.9996 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.913 timesteps/s, 181.825 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 | 10.875 | 10.875 | 10.875 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052401 | 0.052401 | 0.052401 | 0.0 | 0.48 Output | 3.3072e-05 | 3.3072e-05 | 3.3072e-05 | 0.0 | 0.00 Modify | 0.060405 | 0.060405 | 0.060405 | 0.0 | 0.55 Other | | 0.01139 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79274e+06 ave 2.79274e+06 max 2.79274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792744 Ave neighs/atom = 1396.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152023385674, Press = 131.457543575875 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 657000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 657000 -64994.021 -64994.021 -65059.087 -65059.087 251.81263 251.81263 51970.245 51970.245 -11311.699 -11311.699 658000 -64991.117 -64991.117 -65057.391 -65057.391 256.48594 256.48594 51979.135 51979.135 -13659.336 -13659.336 Loop time of 10.999 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.917 timesteps/s, 181.834 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053301 | 0.053301 | 0.053301 | 0.0 | 0.48 Output | 5.9792e-05 | 5.9792e-05 | 5.9792e-05 | 0.0 | 0.00 Modify | 0.062306 | 0.062306 | 0.062306 | 0.0 | 0.57 Other | | 0.01266 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79115e+06 ave 2.79115e+06 max 2.79115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791148 Ave neighs/atom = 1395.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151209210683, Press = 133.580821722046 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 658000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 658000 -64991.117 -64991.117 -65057.391 -65057.391 256.48594 256.48594 51979.135 51979.135 -13659.336 -13659.336 659000 -64992.735 -64992.735 -65057.521 -65057.521 250.72879 250.72879 51966.136 51966.136 -9848.2637 -9848.2637 Loop time of 11.0031 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.056 hours/ns, 90.884 timesteps/s, 181.767 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 | 10.875 | 10.875 | 10.875 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05559 | 0.05559 | 0.05559 | 0.0 | 0.51 Output | 3.2572e-05 | 3.2572e-05 | 3.2572e-05 | 0.0 | 0.00 Modify | 0.060728 | 0.060728 | 0.060728 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79078e+06 ave 2.79078e+06 max 2.79078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790778 Ave neighs/atom = 1395.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151328701025, Press = 133.639658077827 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 659000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 659000 -64992.735 -64992.735 -65057.521 -65057.521 250.72879 250.72879 51966.136 51966.136 -9848.2637 -9848.2637 660000 -64994.254 -64994.254 -65057.83 -65057.83 246.0477 246.0477 52026.557 52026.557 -28799.659 -28799.659 Loop time of 10.9788 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.050 hours/ns, 91.085 timesteps/s, 182.169 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 | 10.854 | 10.854 | 10.854 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052727 | 0.052727 | 0.052727 | 0.0 | 0.48 Output | 3.5767e-05 | 3.5767e-05 | 3.5767e-05 | 0.0 | 0.00 Modify | 0.060416 | 0.060416 | 0.060416 | 0.0 | 0.55 Other | | 0.0114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79132e+06 ave 2.79132e+06 max 2.79132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791322 Ave neighs/atom = 1395.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150820912858, Press = 127.496859816241 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 660000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 660000 -64994.254 -64994.254 -65057.83 -65057.83 246.0477 246.0477 52026.557 52026.557 -28799.659 -28799.659 661000 -64993.945 -64993.945 -65060.265 -65060.265 256.66591 256.66591 51988.157 51988.157 -17014.963 -17014.963 Loop time of 10.9484 on 1 procs for 1000 steps with 2000 atoms Performance: 7.892 ns/day, 3.041 hours/ns, 91.338 timesteps/s, 182.675 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052368 | 0.052368 | 0.052368 | 0.0 | 0.48 Output | 2.9445e-05 | 2.9445e-05 | 2.9445e-05 | 0.0 | 0.00 Modify | 0.060391 | 0.060391 | 0.060391 | 0.0 | 0.55 Other | | 0.01145 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78848e+06 ave 2.78848e+06 max 2.78848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788478 Ave neighs/atom = 1394.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151398252611, Press = 127.704488093382 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 661000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 661000 -64993.945 -64993.945 -65060.265 -65060.265 256.66591 256.66591 51988.157 51988.157 -17014.963 -17014.963 662000 -64992.239 -64992.239 -65058.063 -65058.063 254.74586 254.74586 51956.203 51956.203 -6788.5681 -6788.5681 Loop time of 10.9407 on 1 procs for 1000 steps with 2000 atoms Performance: 7.897 ns/day, 3.039 hours/ns, 91.402 timesteps/s, 182.803 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.816 | 10.816 | 10.816 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05264 | 0.05264 | 0.05264 | 0.0 | 0.48 Output | 3.0357e-05 | 3.0357e-05 | 3.0357e-05 | 0.0 | 0.00 Modify | 0.060398 | 0.060398 | 0.060398 | 0.0 | 0.55 Other | | 0.01145 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79019e+06 ave 2.79019e+06 max 2.79019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790190 Ave neighs/atom = 1395.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151499967156, Press = 124.311176107184 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 662000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 662000 -64992.239 -64992.239 -65058.063 -65058.063 254.74586 254.74586 51956.203 51956.203 -6788.5681 -6788.5681 663000 -64992.238 -64992.238 -65058.895 -65058.895 257.96697 257.96697 51944.652 51944.652 -3332.4429 -3332.4429 Loop time of 10.9575 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.262 timesteps/s, 182.524 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053125 | 0.053125 | 0.053125 | 0.0 | 0.48 Output | 4.3902e-05 | 4.3902e-05 | 4.3902e-05 | 0.0 | 0.00 Modify | 0.060432 | 0.060432 | 0.060432 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791924 Ave neighs/atom = 1395.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151504307813, Press = 126.225649490373 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 663000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 663000 -64992.238 -64992.238 -65058.895 -65058.895 257.96697 257.96697 51944.652 51944.652 -3332.4429 -3332.4429 664000 -64991.545 -64991.545 -65059.338 -65059.338 262.36582 262.36582 51911.056 51911.056 7211.7762 7211.7762 Loop time of 10.9573 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.263 timesteps/s, 182.526 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052669 | 0.052669 | 0.052669 | 0.0 | 0.48 Output | 3.1379e-05 | 3.1379e-05 | 3.1379e-05 | 0.0 | 0.00 Modify | 0.060428 | 0.060428 | 0.060428 | 0.0 | 0.55 Other | | 0.01141 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79232e+06 ave 2.79232e+06 max 2.79232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792318 Ave neighs/atom = 1396.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15198773675, Press = 128.26714408501 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 664000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 664000 -64991.545 -64991.545 -65059.338 -65059.338 262.36582 262.36582 51911.056 51911.056 7211.7762 7211.7762 665000 -64991.553 -64991.553 -65058.08 -65058.08 257.46605 257.46605 51901.07 51901.07 10381.595 10381.595 Loop time of 10.9559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.275 timesteps/s, 182.549 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052982 | 0.052982 | 0.052982 | 0.0 | 0.48 Output | 2.9596e-05 | 2.9596e-05 | 2.9596e-05 | 0.0 | 0.00 Modify | 0.060374 | 0.060374 | 0.060374 | 0.0 | 0.55 Other | | 0.0114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.794e+06 ave 2.794e+06 max 2.794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793998 Ave neighs/atom = 1396.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152042088812, Press = 128.184396677976 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 665000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 665000 -64991.553 -64991.553 -65058.08 -65058.08 257.46605 257.46605 51901.07 51901.07 10381.595 10381.595 666000 -64996.745 -64996.745 -65060.588 -65060.588 247.07765 247.07765 51875.761 51875.761 18022.048 18022.048 Loop time of 10.9557 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.277 timesteps/s, 182.553 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052922 | 0.052922 | 0.052922 | 0.0 | 0.48 Output | 2.9976e-05 | 2.9976e-05 | 2.9976e-05 | 0.0 | 0.00 Modify | 0.060309 | 0.060309 | 0.060309 | 0.0 | 0.55 Other | | 0.0114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79466e+06 ave 2.79466e+06 max 2.79466e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794662 Ave neighs/atom = 1397.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152410701062, Press = 125.42673788788 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 666000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 666000 -64996.745 -64996.745 -65060.588 -65060.588 247.07765 247.07765 51875.761 51875.761 18022.048 18022.048 667000 -64993.093 -64993.093 -65058.991 -65058.991 255.03197 255.03197 51871.223 51871.223 19453.499 19453.499 Loop time of 10.951 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.316 timesteps/s, 182.631 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05263 | 0.05263 | 0.05263 | 0.0 | 0.48 Output | 2.8994e-05 | 2.8994e-05 | 2.8994e-05 | 0.0 | 0.00 Modify | 0.060346 | 0.060346 | 0.060346 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79555e+06 ave 2.79555e+06 max 2.79555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795554 Ave neighs/atom = 1397.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152278677572, Press = 131.275836499653 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 667000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 667000 -64993.093 -64993.093 -65058.991 -65058.991 255.03197 255.03197 51871.223 51871.223 19453.499 19453.499 668000 -64993.823 -64993.823 -65056.37 -65056.37 242.06288 242.06288 51917.313 51917.313 5432.1919 5432.1919 Loop time of 10.9636 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.211 timesteps/s, 182.421 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052848 | 0.052848 | 0.052848 | 0.0 | 0.48 Output | 3.0778e-05 | 3.0778e-05 | 3.0778e-05 | 0.0 | 0.00 Modify | 0.060446 | 0.060446 | 0.060446 | 0.0 | 0.55 Other | | 0.01157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79568e+06 ave 2.79568e+06 max 2.79568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795680 Ave neighs/atom = 1397.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152537326996, Press = 130.865028164089 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 668000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 668000 -64993.823 -64993.823 -65056.37 -65056.37 242.06288 242.06288 51917.313 51917.313 5432.1919 5432.1919 669000 -64991.956 -64991.956 -65056.098 -65056.098 248.23563 248.23563 51903.563 51903.563 9893.0279 9893.0279 Loop time of 10.9733 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.130 timesteps/s, 182.261 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052612 | 0.052612 | 0.052612 | 0.0 | 0.48 Output | 2.8364e-05 | 2.8364e-05 | 2.8364e-05 | 0.0 | 0.00 Modify | 0.060555 | 0.060555 | 0.060555 | 0.0 | 0.55 Other | | 0.01143 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79358e+06 ave 2.79358e+06 max 2.79358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793582 Ave neighs/atom = 1396.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152185783315, Press = 129.059823265645 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 669000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 669000 -64991.956 -64991.956 -65056.098 -65056.098 248.23563 248.23563 51903.563 51903.563 9893.0279 9893.0279 670000 -64994.731 -64994.731 -65059.07 -65059.07 248.9978 248.9978 51928.121 51928.121 1617.6301 1617.6301 Loop time of 10.9561 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.274 timesteps/s, 182.547 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052753 | 0.052753 | 0.052753 | 0.0 | 0.48 Output | 3.9243e-05 | 3.9243e-05 | 3.9243e-05 | 0.0 | 0.00 Modify | 0.060394 | 0.060394 | 0.060394 | 0.0 | 0.55 Other | | 0.01136 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79436e+06 ave 2.79436e+06 max 2.79436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794356 Ave neighs/atom = 1397.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152279413307, Press = 132.10364235247 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 670000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 670000 -64994.731 -64994.731 -65059.07 -65059.07 248.9978 248.9978 51928.121 51928.121 1617.6301 1617.6301 671000 -64990.714 -64990.714 -65057.198 -65057.198 257.2988 257.2988 51946.38 51946.38 -3470.1171 -3470.1171 Loop time of 10.9503 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.322 timesteps/s, 182.644 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052774 | 0.052774 | 0.052774 | 0.0 | 0.48 Output | 3.8643e-05 | 3.8643e-05 | 3.8643e-05 | 0.0 | 0.00 Modify | 0.06039 | 0.06039 | 0.06039 | 0.0 | 0.55 Other | | 0.01143 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79333e+06 ave 2.79333e+06 max 2.79333e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793328 Ave neighs/atom = 1396.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152064448543, Press = 129.762261910675 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 671000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 671000 -64990.714 -64990.714 -65057.198 -65057.198 257.2988 257.2988 51946.38 51946.38 -3470.1171 -3470.1171 672000 -64987.361 -64987.361 -65054.527 -65054.527 259.9389 259.9389 51973.258 51973.258 -11525.931 -11525.931 Loop time of 10.9454 on 1 procs for 1000 steps with 2000 atoms Performance: 7.894 ns/day, 3.040 hours/ns, 91.363 timesteps/s, 182.725 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052551 | 0.052551 | 0.052551 | 0.0 | 0.48 Output | 2.9255e-05 | 2.9255e-05 | 2.9255e-05 | 0.0 | 0.00 Modify | 0.060324 | 0.060324 | 0.060324 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7922e+06 ave 2.7922e+06 max 2.7922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792198 Ave neighs/atom = 1396.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151454394959, Press = 126.210268500737 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 672000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 672000 -64987.361 -64987.361 -65054.527 -65054.527 259.9389 259.9389 51973.258 51973.258 -11525.931 -11525.931 673000 -64992.861 -64992.861 -65057.856 -65057.856 251.53735 251.53735 52024.707 52024.707 -28196.002 -28196.002 Loop time of 10.9763 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.105 timesteps/s, 182.210 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 | 10.852 | 10.852 | 10.852 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0526 | 0.0526 | 0.0526 | 0.0 | 0.48 Output | 3.4735e-05 | 3.4735e-05 | 3.4735e-05 | 0.0 | 0.00 Modify | 0.06031 | 0.06031 | 0.06031 | 0.0 | 0.55 Other | | 0.01149 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79111e+06 ave 2.79111e+06 max 2.79111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791106 Ave neighs/atom = 1395.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150940544833, Press = 124.544921861398 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 673000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 673000 -64992.861 -64992.861 -65057.856 -65057.856 251.53735 251.53735 52024.707 52024.707 -28196.002 -28196.002 674000 -64990.552 -64990.552 -65055.335 -65055.335 250.71791 250.71791 51986.926 51986.926 -15869.636 -15869.636 Loop time of 10.9384 on 1 procs for 1000 steps with 2000 atoms Performance: 7.899 ns/day, 3.038 hours/ns, 91.421 timesteps/s, 182.841 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052603 | 0.052603 | 0.052603 | 0.0 | 0.48 Output | 0.00020235 | 0.00020235 | 0.00020235 | 0.0 | 0.00 Modify | 0.060282 | 0.060282 | 0.060282 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16518 ave 16518 max 16518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7884e+06 ave 2.7884e+06 max 2.7884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788398 Ave neighs/atom = 1394.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151466016194, Press = 124.147621741123 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 674000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 674000 -64990.552 -64990.552 -65055.335 -65055.335 250.71791 250.71791 51986.926 51986.926 -15869.636 -15869.636 675000 -64992.257 -64992.257 -65057.048 -65057.048 250.74488 250.74488 51959.13 51959.13 -7635.4392 -7635.4392 Loop time of 10.9495 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.042 hours/ns, 91.329 timesteps/s, 182.657 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052714 | 0.052714 | 0.052714 | 0.0 | 0.48 Output | 3.226e-05 | 3.226e-05 | 3.226e-05 | 0.0 | 0.00 Modify | 0.060445 | 0.060445 | 0.060445 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78995e+06 ave 2.78995e+06 max 2.78995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789950 Ave neighs/atom = 1394.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151909543589, Press = 120.489343370341 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 675000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 675000 -64992.257 -64992.257 -65057.048 -65057.048 250.74488 250.74488 51959.13 51959.13 -7635.4392 -7635.4392 676000 -64991.408 -64991.408 -65057.059 -65057.059 254.07716 254.07716 51987.85 51987.85 -16561.885 -16561.885 Loop time of 10.9931 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.966 timesteps/s, 181.932 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 | 10.867 | 10.867 | 10.867 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053182 | 0.053182 | 0.053182 | 0.0 | 0.48 Output | 3.716e-05 | 3.716e-05 | 3.716e-05 | 0.0 | 0.00 Modify | 0.061073 | 0.061073 | 0.061073 | 0.0 | 0.56 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79188e+06 ave 2.79188e+06 max 2.79188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791876 Ave neighs/atom = 1395.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152075200562, Press = 121.858658858258 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 676000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 676000 -64991.408 -64991.408 -65057.059 -65057.059 254.07716 254.07716 51987.85 51987.85 -16561.885 -16561.885 677000 -64992.476 -64992.476 -65057.994 -65057.994 253.56099 253.56099 51939.509 51939.509 -1786.953 -1786.953 Loop time of 11.0231 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.719 timesteps/s, 181.438 katom-step/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 | 10.898 | 10.898 | 10.898 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052708 | 0.052708 | 0.052708 | 0.0 | 0.48 Output | 3.5406e-05 | 3.5406e-05 | 3.5406e-05 | 0.0 | 0.00 Modify | 0.060495 | 0.060495 | 0.060495 | 0.0 | 0.55 Other | | 0.01147 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79009e+06 ave 2.79009e+06 max 2.79009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790092 Ave neighs/atom = 1395.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152541673381, Press = 119.633524890738 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 677000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 677000 -64992.476 -64992.476 -65057.994 -65057.994 253.56099 253.56099 51939.509 51939.509 -1786.953 -1786.953 678000 -64988.049 -64988.049 -65055.857 -65055.857 262.42208 262.42208 51923.963 51923.963 3695.0921 3695.0921 Loop time of 10.9967 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.055 hours/ns, 90.936 timesteps/s, 181.873 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 | 10.871 | 10.871 | 10.871 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052905 | 0.052905 | 0.052905 | 0.0 | 0.48 Output | 3.6489e-05 | 3.6489e-05 | 3.6489e-05 | 0.0 | 0.00 Modify | 0.060677 | 0.060677 | 0.060677 | 0.0 | 0.55 Other | | 0.01158 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79256e+06 ave 2.79256e+06 max 2.79256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792560 Ave neighs/atom = 1396.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152599784229, Press = 121.37978962557 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 678000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 678000 -64988.049 -64988.049 -65055.857 -65055.857 262.42208 262.42208 51923.963 51923.963 3695.0921 3695.0921 679000 -64993.775 -64993.775 -65060.077 -65060.077 256.59701 256.59701 51910.51 51910.51 6967.656 6967.656 Loop time of 11.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.586 timesteps/s, 181.172 katom-step/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 | 10.909 | 10.909 | 10.909 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057752 | 0.057752 | 0.057752 | 0.0 | 0.52 Output | 3.6018e-05 | 3.6018e-05 | 3.6018e-05 | 0.0 | 0.00 Modify | 0.060751 | 0.060751 | 0.060751 | 0.0 | 0.55 Other | | 0.0116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79333e+06 ave 2.79333e+06 max 2.79333e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793332 Ave neighs/atom = 1396.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152986792454, Press = 122.610590878369 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 679000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 679000 -64993.775 -64993.775 -65060.077 -65060.077 256.59701 256.59701 51910.51 51910.51 6967.656 6967.656 680000 -64991.112 -64991.112 -65056.188 -65056.188 251.84794 251.84794 51890.607 51890.607 14049.389 14049.389 Loop time of 11.0558 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.450 timesteps/s, 180.900 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 | 10.924 | 10.924 | 10.924 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055035 | 0.055035 | 0.055035 | 0.0 | 0.50 Output | 5.4262e-05 | 5.4262e-05 | 5.4262e-05 | 0.0 | 0.00 Modify | 0.063282 | 0.063282 | 0.063282 | 0.0 | 0.57 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79401e+06 ave 2.79401e+06 max 2.79401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794010 Ave neighs/atom = 1397.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153022436167, Press = 119.070113009112 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 680000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 680000 -64991.112 -64991.112 -65056.188 -65056.188 251.84794 251.84794 51890.607 51890.607 14049.389 14049.389 681000 -64991.385 -64991.385 -65057.927 -65057.927 257.52411 257.52411 51892.124 51892.124 13457.714 13457.714 Loop time of 11.1031 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.065 timesteps/s, 180.130 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058441 | 0.058441 | 0.058441 | 0.0 | 0.53 Output | 3.5887e-05 | 3.5887e-05 | 3.5887e-05 | 0.0 | 0.00 Modify | 0.069066 | 0.069066 | 0.069066 | 0.0 | 0.62 Other | | 0.01734 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7949e+06 ave 2.7949e+06 max 2.7949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794896 Ave neighs/atom = 1397.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153193549191, Press = 124.546021319289 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 681000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 681000 -64991.385 -64991.385 -65057.927 -65057.927 257.52411 257.52411 51892.124 51892.124 13457.714 13457.714 682000 -64989.287 -64989.287 -65055.37 -65055.37 255.74725 255.74725 51884.472 51884.472 16100.831 16100.831 Loop time of 11.0884 on 1 procs for 1000 steps with 2000 atoms Performance: 7.792 ns/day, 3.080 hours/ns, 90.184 timesteps/s, 180.368 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057615 | 0.057615 | 0.057615 | 0.0 | 0.52 Output | 3.4284e-05 | 3.4284e-05 | 3.4284e-05 | 0.0 | 0.00 Modify | 0.067954 | 0.067954 | 0.067954 | 0.0 | 0.61 Other | | 0.01678 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79497e+06 ave 2.79497e+06 max 2.79497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794966 Ave neighs/atom = 1397.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152959843659, Press = 124.987403071301 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 682000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 682000 -64989.287 -64989.287 -65055.37 -65055.37 255.74725 255.74725 51884.472 51884.472 16100.831 16100.831 683000 -64991.739 -64991.739 -65058.043 -65058.043 256.60022 256.60022 51870.031 51870.031 20103.891 20103.891 Loop time of 11.1252 on 1 procs for 1000 steps with 2000 atoms Performance: 7.766 ns/day, 3.090 hours/ns, 89.886 timesteps/s, 179.772 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.981 | 10.981 | 10.981 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058498 | 0.058498 | 0.058498 | 0.0 | 0.53 Output | 3.1389e-05 | 3.1389e-05 | 3.1389e-05 | 0.0 | 0.00 Modify | 0.068979 | 0.068979 | 0.068979 | 0.0 | 0.62 Other | | 0.01719 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79531e+06 ave 2.79531e+06 max 2.79531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795306 Ave neighs/atom = 1397.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152461427415, Press = 123.815103792101 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 683000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 683000 -64991.739 -64991.739 -65058.043 -65058.043 256.60022 256.60022 51870.031 51870.031 20103.891 20103.891 684000 -64992.624 -64992.624 -65057.196 -65057.196 249.89726 249.89726 51912.49 51912.49 6924.3271 6924.3271 Loop time of 11.112 on 1 procs for 1000 steps with 2000 atoms Performance: 7.775 ns/day, 3.087 hours/ns, 89.993 timesteps/s, 179.986 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0572 | 0.0572 | 0.0572 | 0.0 | 0.51 Output | 0.0001229 | 0.0001229 | 0.0001229 | 0.0 | 0.00 Modify | 0.068092 | 0.068092 | 0.068092 | 0.0 | 0.61 Other | | 0.01654 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79574e+06 ave 2.79574e+06 max 2.79574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795742 Ave neighs/atom = 1397.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152306285143, Press = 122.733591325121 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 684000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 684000 -64992.624 -64992.624 -65057.196 -65057.196 249.89726 249.89726 51912.49 51912.49 6924.3271 6924.3271 685000 -64993.077 -64993.077 -65059.378 -65059.378 256.59238 256.59238 51944.039 51944.039 -3280.9851 -3280.9851 Loop time of 11.1135 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.980 timesteps/s, 179.961 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058114 | 0.058114 | 0.058114 | 0.0 | 0.52 Output | 5.5564e-05 | 5.5564e-05 | 5.5564e-05 | 0.0 | 0.00 Modify | 0.068502 | 0.068502 | 0.068502 | 0.0 | 0.62 Other | | 0.01658 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79414e+06 ave 2.79414e+06 max 2.79414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794142 Ave neighs/atom = 1397.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152376955837, Press = 124.842419886199 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 685000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 685000 -64993.077 -64993.077 -65059.378 -65059.378 256.59238 256.59238 51944.039 51944.039 -3280.9851 -3280.9851 686000 -64991.518 -64991.518 -65057.428 -65057.428 255.07764 255.07764 51939.427 51939.427 -1586.3614 -1586.3614 Loop time of 11.5237 on 1 procs for 1000 steps with 2000 atoms Performance: 7.498 ns/day, 3.201 hours/ns, 86.778 timesteps/s, 173.556 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.364 | 11.364 | 11.364 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065133 | 0.065133 | 0.065133 | 0.0 | 0.57 Output | 3.8693e-05 | 3.8693e-05 | 3.8693e-05 | 0.0 | 0.00 Modify | 0.073513 | 0.073513 | 0.073513 | 0.0 | 0.64 Other | | 0.02075 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79261e+06 ave 2.79261e+06 max 2.79261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792614 Ave neighs/atom = 1396.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152561036894, Press = 127.978289022016 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 686000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 686000 -64991.518 -64991.518 -65057.428 -65057.428 255.07764 255.07764 51939.427 51939.427 -1586.3614 -1586.3614 687000 -64989.459 -64989.459 -65056.385 -65056.385 259.01034 259.01034 51962.13 51962.13 -8454.5865 -8454.5865 Loop time of 11.5186 on 1 procs for 1000 steps with 2000 atoms Performance: 7.501 ns/day, 3.200 hours/ns, 86.816 timesteps/s, 173.632 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.362 | 11.362 | 11.362 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063628 | 0.063628 | 0.063628 | 0.0 | 0.55 Output | 4.9122e-05 | 4.9122e-05 | 4.9122e-05 | 0.0 | 0.00 Modify | 0.073768 | 0.073768 | 0.073768 | 0.0 | 0.64 Other | | 0.01922 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79266e+06 ave 2.79266e+06 max 2.79266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792656 Ave neighs/atom = 1396.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151870659755, Press = 131.11941601037 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 687000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 687000 -64989.459 -64989.459 -65056.385 -65056.385 259.01034 259.01034 51962.13 51962.13 -8454.5865 -8454.5865 688000 -64992.356 -64992.356 -65058.345 -65058.345 255.38606 255.38606 52009.444 52009.444 -23456.809 -23456.809 Loop time of 11.1012 on 1 procs for 1000 steps with 2000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.081 timesteps/s, 180.161 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059104 | 0.059104 | 0.059104 | 0.0 | 0.53 Output | 3.7932e-05 | 3.7932e-05 | 3.7932e-05 | 0.0 | 0.00 Modify | 0.069593 | 0.069593 | 0.069593 | 0.0 | 0.63 Other | | 0.01734 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79151e+06 ave 2.79151e+06 max 2.79151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791514 Ave neighs/atom = 1395.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151928452931, Press = 127.757719390268 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 688000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 688000 -64992.356 -64992.356 -65058.345 -65058.345 255.38606 255.38606 52009.444 52009.444 -23456.809 -23456.809 689000 -64989.795 -64989.795 -65057.352 -65057.352 261.45143 261.45143 51960.486 51960.486 -8042.9888 -8042.9888 Loop time of 11.3117 on 1 procs for 1000 steps with 2000 atoms Performance: 7.638 ns/day, 3.142 hours/ns, 88.404 timesteps/s, 176.808 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.16 | 11.16 | 11.16 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06164 | 0.06164 | 0.06164 | 0.0 | 0.54 Output | 3.8001e-05 | 3.8001e-05 | 3.8001e-05 | 0.0 | 0.00 Modify | 0.071105 | 0.071105 | 0.071105 | 0.0 | 0.63 Other | | 0.01868 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78917e+06 ave 2.78917e+06 max 2.78917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789168 Ave neighs/atom = 1394.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152050793358, Press = 125.030054593855 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 689000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 689000 -64989.795 -64989.795 -65057.352 -65057.352 261.45143 261.45143 51960.486 51960.486 -8042.9888 -8042.9888 690000 -64993.292 -64993.292 -65057.542 -65057.542 248.65395 248.65395 51970.532 51970.532 -10964.694 -10964.694 Loop time of 11.2385 on 1 procs for 1000 steps with 2000 atoms Performance: 7.688 ns/day, 3.122 hours/ns, 88.980 timesteps/s, 177.960 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.08 | 11.08 | 11.08 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064836 | 0.064836 | 0.064836 | 0.0 | 0.58 Output | 5.368e-05 | 5.368e-05 | 5.368e-05 | 0.0 | 0.00 Modify | 0.072846 | 0.072846 | 0.072846 | 0.0 | 0.65 Other | | 0.02048 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7915e+06 ave 2.7915e+06 max 2.7915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791504 Ave neighs/atom = 1395.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151818249433, Press = 122.876824683538 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 690000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 690000 -64993.292 -64993.292 -65057.542 -65057.542 248.65395 248.65395 51970.532 51970.532 -10964.694 -10964.694 691000 -64993.744 -64993.744 -65057.978 -65057.978 248.59065 248.59065 51961.411 51961.411 -8820.1003 -8820.1003 Loop time of 11.1946 on 1 procs for 1000 steps with 2000 atoms Performance: 7.718 ns/day, 3.110 hours/ns, 89.329 timesteps/s, 178.658 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063445 | 0.063445 | 0.063445 | 0.0 | 0.57 Output | 3.9344e-05 | 3.9344e-05 | 3.9344e-05 | 0.0 | 0.00 Modify | 0.071943 | 0.071943 | 0.071943 | 0.0 | 0.64 Other | | 0.01963 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79112e+06 ave 2.79112e+06 max 2.79112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791124 Ave neighs/atom = 1395.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150989210181, Press = 123.202132010116 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 691000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 691000 -64993.744 -64993.744 -65057.978 -65057.978 248.59065 248.59065 51961.411 51961.411 -8820.1003 -8820.1003 692000 -64989.746 -64989.746 -65055.869 -65055.869 255.90136 255.90136 51924.562 51924.562 3463.8509 3463.8509 Loop time of 11.1922 on 1 procs for 1000 steps with 2000 atoms Performance: 7.720 ns/day, 3.109 hours/ns, 89.348 timesteps/s, 178.696 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066112 | 0.066112 | 0.066112 | 0.0 | 0.59 Output | 3.6729e-05 | 3.6729e-05 | 3.6729e-05 | 0.0 | 0.00 Modify | 0.071897 | 0.071897 | 0.071897 | 0.0 | 0.64 Other | | 0.0206 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79135e+06 ave 2.79135e+06 max 2.79135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791346 Ave neighs/atom = 1395.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150895094409, Press = 123.430253475083 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 692000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 692000 -64989.746 -64989.746 -65055.869 -65055.869 255.90136 255.90136 51924.562 51924.562 3463.8509 3463.8509 693000 -64990.657 -64990.657 -65056.502 -65056.502 254.82781 254.82781 51910.377 51910.377 7721.2343 7721.2343 Loop time of 11.1747 on 1 procs for 1000 steps with 2000 atoms Performance: 7.732 ns/day, 3.104 hours/ns, 89.488 timesteps/s, 178.976 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.024 | 11.024 | 11.024 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06102 | 0.06102 | 0.06102 | 0.0 | 0.55 Output | 3.746e-05 | 3.746e-05 | 3.746e-05 | 0.0 | 0.00 Modify | 0.070687 | 0.070687 | 0.070687 | 0.0 | 0.63 Other | | 0.0186 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79352e+06 ave 2.79352e+06 max 2.79352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793516 Ave neighs/atom = 1396.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150769974779, Press = 120.808856031072 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 693000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 693000 -64990.657 -64990.657 -65056.502 -65056.502 254.82781 254.82781 51910.377 51910.377 7721.2343 7721.2343 694000 -64991.557 -64991.557 -65057.796 -65057.796 256.35261 256.35261 51894.765 51894.765 12270.348 12270.348 Loop time of 11.1324 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.828 timesteps/s, 179.655 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062902 | 0.062902 | 0.062902 | 0.0 | 0.57 Output | 3.8542e-05 | 3.8542e-05 | 3.8542e-05 | 0.0 | 0.00 Modify | 0.071551 | 0.071551 | 0.071551 | 0.0 | 0.64 Other | | 0.0195 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79404e+06 ave 2.79404e+06 max 2.79404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794036 Ave neighs/atom = 1397.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150957249865, Press = 125.181513030892 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 694000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 694000 -64991.557 -64991.557 -65057.796 -65057.796 256.35261 256.35261 51894.765 51894.765 12270.348 12270.348 695000 -64989.203 -64989.203 -65055.55 -65055.55 256.768 256.768 51877.4 51877.4 18253.844 18253.844 Loop time of 11.2513 on 1 procs for 1000 steps with 2000 atoms Performance: 7.679 ns/day, 3.125 hours/ns, 88.878 timesteps/s, 177.757 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.089 | 11.089 | 11.089 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067563 | 0.067563 | 0.067563 | 0.0 | 0.60 Output | 3.9224e-05 | 3.9224e-05 | 3.9224e-05 | 0.0 | 0.00 Modify | 0.073782 | 0.073782 | 0.073782 | 0.0 | 0.66 Other | | 0.02139 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79477e+06 ave 2.79477e+06 max 2.79477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794770 Ave neighs/atom = 1397.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150475389731, Press = 126.984390181939 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 695000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 695000 -64989.203 -64989.203 -65055.55 -65055.55 256.768 256.768 51877.4 51877.4 18253.844 18253.844 696000 -64993.344 -64993.344 -65058.044 -65058.044 250.3976 250.3976 51857.331 51857.331 24163.779 24163.779 Loop time of 11.1916 on 1 procs for 1000 steps with 2000 atoms Performance: 7.720 ns/day, 3.109 hours/ns, 89.353 timesteps/s, 178.705 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.032 | 11.032 | 11.032 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066632 | 0.066632 | 0.066632 | 0.0 | 0.60 Output | 5.2869e-05 | 5.2869e-05 | 5.2869e-05 | 0.0 | 0.00 Modify | 0.072311 | 0.072311 | 0.072311 | 0.0 | 0.65 Other | | 0.0208 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79562e+06 ave 2.79562e+06 max 2.79562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795624 Ave neighs/atom = 1397.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149830703141, Press = 126.691005903632 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 696000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 696000 -64993.344 -64993.344 -65058.044 -65058.044 250.3976 250.3976 51857.331 51857.331 24163.779 24163.779 697000 -64990.872 -64990.872 -65057.105 -65057.105 256.32626 256.32626 51910.052 51910.052 7700.399 7700.399 Loop time of 11.1401 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.094 hours/ns, 89.766 timesteps/s, 179.531 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.984 | 10.984 | 10.984 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064647 | 0.064647 | 0.064647 | 0.0 | 0.58 Output | 3.7801e-05 | 3.7801e-05 | 3.7801e-05 | 0.0 | 0.00 Modify | 0.071376 | 0.071376 | 0.071376 | 0.0 | 0.64 Other | | 0.02009 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79649e+06 ave 2.79649e+06 max 2.79649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796494 Ave neighs/atom = 1398.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149983429728, Press = 123.922081627842 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 697000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 697000 -64990.872 -64990.872 -65057.105 -65057.105 256.32626 256.32626 51910.052 51910.052 7700.399 7700.399 698000 -64991.561 -64991.561 -65056.755 -65056.755 252.30539 252.30539 51912.102 51912.102 7373.6723 7373.6723 Loop time of 11.1015 on 1 procs for 1000 steps with 2000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.078 timesteps/s, 180.156 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.949 | 10.949 | 10.949 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062649 | 0.062649 | 0.062649 | 0.0 | 0.56 Output | 4.1097e-05 | 4.1097e-05 | 4.1097e-05 | 0.0 | 0.00 Modify | 0.070549 | 0.070549 | 0.070549 | 0.0 | 0.64 Other | | 0.01931 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79413e+06 ave 2.79413e+06 max 2.79413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794128 Ave neighs/atom = 1397.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149724856256, Press = 125.129889282002 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 698000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 698000 -64991.561 -64991.561 -65056.755 -65056.755 252.30539 252.30539 51912.102 51912.102 7373.6723 7373.6723 699000 -64992.66 -64992.66 -65057.595 -65057.595 251.30679 251.30679 51932.969 51932.969 562.08931 562.08931 Loop time of 11.1348 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.809 timesteps/s, 179.618 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065721 | 0.065721 | 0.065721 | 0.0 | 0.59 Output | 3.8572e-05 | 3.8572e-05 | 3.8572e-05 | 0.0 | 0.00 Modify | 0.071282 | 0.071282 | 0.071282 | 0.0 | 0.64 Other | | 0.02056 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16558 ave 16558 max 16558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79383e+06 ave 2.79383e+06 max 2.79383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793832 Ave neighs/atom = 1396.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149843175391, Press = 128.59675996132 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 699000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 699000 -64992.66 -64992.66 -65057.595 -65057.595 251.30679 251.30679 51932.969 51932.969 562.08931 562.08931 700000 -64993.093 -64993.093 -65058.291 -65058.291 252.3231 252.3231 51939.237 51939.237 -1535.3173 -1535.3173 Loop time of 11.1326 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.827 timesteps/s, 179.653 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064172 | 0.064172 | 0.064172 | 0.0 | 0.58 Output | 3.3503e-05 | 3.3503e-05 | 3.3503e-05 | 0.0 | 0.00 Modify | 0.070943 | 0.070943 | 0.070943 | 0.0 | 0.64 Other | | 0.01958 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79296e+06 ave 2.79296e+06 max 2.79296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792962 Ave neighs/atom = 1396.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149785149955, Press = 134.246438309518 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 700000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 700000 -64993.093 -64993.093 -65058.291 -65058.291 252.3231 252.3231 51939.237 51939.237 -1535.3173 -1535.3173 701000 -64990.089 -64990.089 -65058.33 -65058.33 264.09992 264.09992 51947.296 51947.296 -3945.6724 -3945.6724 Loop time of 11.1306 on 1 procs for 1000 steps with 2000 atoms Performance: 7.762 ns/day, 3.092 hours/ns, 89.843 timesteps/s, 179.685 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063938 | 0.063938 | 0.063938 | 0.0 | 0.57 Output | 3.2581e-05 | 3.2581e-05 | 3.2581e-05 | 0.0 | 0.00 Modify | 0.070733 | 0.070733 | 0.070733 | 0.0 | 0.64 Other | | 0.01962 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79277e+06 ave 2.79277e+06 max 2.79277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792774 Ave neighs/atom = 1396.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14969903759, Press = 134.254018620511 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 701000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 701000 -64990.089 -64990.089 -65058.33 -65058.33 264.09992 264.09992 51947.296 51947.296 -3945.6724 -3945.6724 702000 -64989.983 -64989.983 -65055.199 -65055.199 252.3905 252.3905 52009.52 52009.52 -22993.107 -22993.107 Loop time of 11.1497 on 1 procs for 1000 steps with 2000 atoms Performance: 7.749 ns/day, 3.097 hours/ns, 89.688 timesteps/s, 179.376 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.993 | 10.993 | 10.993 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065377 | 0.065377 | 0.065377 | 0.0 | 0.59 Output | 3.4485e-05 | 3.4485e-05 | 3.4485e-05 | 0.0 | 0.00 Modify | 0.071044 | 0.071044 | 0.071044 | 0.0 | 0.64 Other | | 0.02022 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79208e+06 ave 2.79208e+06 max 2.79208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792082 Ave neighs/atom = 1396.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150070467771, Press = 131.768404044148 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 702000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 702000 -64989.983 -64989.983 -65055.199 -65055.199 252.3905 252.3905 52009.52 52009.52 -22993.107 -22993.107 703000 -64994.43 -64994.43 -65059.78 -65059.78 252.91355 252.91355 51954.764 51954.764 -6902.7303 -6902.7303 Loop time of 11.136 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.799 timesteps/s, 179.598 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064385 | 0.064385 | 0.064385 | 0.0 | 0.58 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.071872 | 0.071872 | 0.071872 | 0.0 | 0.65 Other | | 0.0201 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78915e+06 ave 2.78915e+06 max 2.78915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789148 Ave neighs/atom = 1394.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149695386083, Press = 129.777597750636 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 703000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 703000 -64994.43 -64994.43 -65059.78 -65059.78 252.91355 252.91355 51954.764 51954.764 -6902.7303 -6902.7303 704000 -64992.291 -64992.291 -65058.221 -65058.221 255.15603 255.15603 51981.143 51981.143 -14537.537 -14537.537 Loop time of 11.1259 on 1 procs for 1000 steps with 2000 atoms Performance: 7.766 ns/day, 3.091 hours/ns, 89.880 timesteps/s, 179.761 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064778 | 0.064778 | 0.064778 | 0.0 | 0.58 Output | 3.741e-05 | 3.741e-05 | 3.741e-05 | 0.0 | 0.00 Modify | 0.071467 | 0.071467 | 0.071467 | 0.0 | 0.64 Other | | 0.02029 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79196e+06 ave 2.79196e+06 max 2.79196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791964 Ave neighs/atom = 1395.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148970897246, Press = 131.109201293119 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 704000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 704000 -64992.291 -64992.291 -65058.221 -65058.221 255.15603 255.15603 51981.143 51981.143 -14537.537 -14537.537 705000 -64993.136 -64993.136 -65057.641 -65057.641 249.64205 249.64205 51967.173 51967.173 -10063.176 -10063.176 Loop time of 11.152 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.670 timesteps/s, 179.340 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064985 | 0.064985 | 0.064985 | 0.0 | 0.58 Output | 3.3763e-05 | 3.3763e-05 | 3.3763e-05 | 0.0 | 0.00 Modify | 0.072001 | 0.072001 | 0.072001 | 0.0 | 0.65 Other | | 0.0204 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79068e+06 ave 2.79068e+06 max 2.79068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790678 Ave neighs/atom = 1395.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149261040855, Press = 125.689671000091 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 705000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 705000 -64993.136 -64993.136 -65057.641 -65057.641 249.64205 249.64205 51967.173 51967.173 -10063.176 -10063.176 706000 -64994.349 -64994.349 -65058.72 -65058.72 249.11957 249.11957 51938.135 51938.135 -1304.4402 -1304.4402 Loop time of 11.1691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.736 ns/day, 3.103 hours/ns, 89.533 timesteps/s, 179.066 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.01 | 11.01 | 11.01 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06629 | 0.06629 | 0.06629 | 0.0 | 0.59 Output | 5.2859e-05 | 5.2859e-05 | 5.2859e-05 | 0.0 | 0.00 Modify | 0.072271 | 0.072271 | 0.072271 | 0.0 | 0.65 Other | | 0.02085 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79136e+06 ave 2.79136e+06 max 2.79136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791356 Ave neighs/atom = 1395.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149396599524, Press = 121.840822485386 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 706000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 706000 -64994.349 -64994.349 -65058.72 -65058.72 249.11957 249.11957 51938.135 51938.135 -1304.4402 -1304.4402 707000 -64991.455 -64991.455 -65056.816 -65056.816 252.95374 252.95374 51930.196 51930.196 1513.3457 1513.3457 Loop time of 11.2773 on 1 procs for 1000 steps with 2000 atoms Performance: 7.661 ns/day, 3.133 hours/ns, 88.673 timesteps/s, 177.347 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.119 | 11.119 | 11.119 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064744 | 0.064744 | 0.064744 | 0.0 | 0.57 Output | 3.6508e-05 | 3.6508e-05 | 3.6508e-05 | 0.0 | 0.00 Modify | 0.073313 | 0.073313 | 0.073313 | 0.0 | 0.65 Other | | 0.02065 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79255e+06 ave 2.79255e+06 max 2.79255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792548 Ave neighs/atom = 1396.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149828095882, Press = 118.834129666024 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 707000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 707000 -64991.455 -64991.455 -65056.816 -65056.816 252.95374 252.95374 51930.196 51930.196 1513.3457 1513.3457 708000 -64992.586 -64992.586 -65057.633 -65057.633 251.73965 251.73965 51919.721 51919.721 4655.5318 4655.5318 Loop time of 11.1509 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.097 hours/ns, 89.679 timesteps/s, 179.357 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0647 | 0.0647 | 0.0647 | 0.0 | 0.58 Output | 4.5625e-05 | 4.5625e-05 | 4.5625e-05 | 0.0 | 0.00 Modify | 0.071378 | 0.071378 | 0.071378 | 0.0 | 0.64 Other | | 0.02005 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79297e+06 ave 2.79297e+06 max 2.79297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792972 Ave neighs/atom = 1396.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150312997125, Press = 117.952541866622 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 708000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 708000 -64992.586 -64992.586 -65057.633 -65057.633 251.73965 251.73965 51919.721 51919.721 4655.5318 4655.5318 709000 -64989.748 -64989.748 -65055.269 -65055.269 253.57204 253.57204 51923.271 51923.271 3808.0403 3808.0403 Loop time of 11.2123 on 1 procs for 1000 steps with 2000 atoms Performance: 7.706 ns/day, 3.115 hours/ns, 89.187 timesteps/s, 178.375 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.053 | 11.053 | 11.053 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065513 | 0.065513 | 0.065513 | 0.0 | 0.58 Output | 3.4705e-05 | 3.4705e-05 | 3.4705e-05 | 0.0 | 0.00 Modify | 0.073859 | 0.073859 | 0.073859 | 0.0 | 0.66 Other | | 0.02039 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79341e+06 ave 2.79341e+06 max 2.79341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793414 Ave neighs/atom = 1396.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150376839823, Press = 121.598958777493 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 709000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 709000 -64989.748 -64989.748 -65055.269 -65055.269 253.57204 253.57204 51923.271 51923.271 3808.0403 3808.0403 710000 -64991.059 -64991.059 -65056.881 -65056.881 254.7386 254.7386 51879.188 51879.188 17539.16 17539.16 Loop time of 11.1637 on 1 procs for 1000 steps with 2000 atoms Performance: 7.739 ns/day, 3.101 hours/ns, 89.576 timesteps/s, 179.152 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065915 | 0.065915 | 0.065915 | 0.0 | 0.59 Output | 0.00015628 | 0.00015628 | 0.00015628 | 0.0 | 0.00 Modify | 0.072393 | 0.072393 | 0.072393 | 0.0 | 0.65 Other | | 0.02075 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79337e+06 ave 2.79337e+06 max 2.79337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793370 Ave neighs/atom = 1396.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150531346635, Press = 121.06689987378 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 710000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 710000 -64991.059 -64991.059 -65056.881 -65056.881 254.7386 254.7386 51879.188 51879.188 17539.16 17539.16 711000 -64993.747 -64993.747 -65059.463 -65059.463 254.32714 254.32714 51886.931 51886.931 14762.744 14762.744 Loop time of 11.1303 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.845 timesteps/s, 179.689 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063178 | 0.063178 | 0.063178 | 0.0 | 0.57 Output | 3.6148e-05 | 3.6148e-05 | 3.6148e-05 | 0.0 | 0.00 Modify | 0.071362 | 0.071362 | 0.071362 | 0.0 | 0.64 Other | | 0.01963 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79544e+06 ave 2.79544e+06 max 2.79544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795444 Ave neighs/atom = 1397.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15065385951, Press = 127.70891220717 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 711000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 711000 -64993.747 -64993.747 -65059.463 -65059.463 254.32714 254.32714 51886.931 51886.931 14762.744 14762.744 712000 -64991.928 -64991.928 -65057.011 -65057.011 251.87715 251.87715 51927.459 51927.459 2299.4781 2299.4781 Loop time of 11.1806 on 1 procs for 1000 steps with 2000 atoms Performance: 7.728 ns/day, 3.106 hours/ns, 89.440 timesteps/s, 178.881 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.024 | 11.024 | 11.024 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064194 | 0.064194 | 0.064194 | 0.0 | 0.57 Output | 4.9552e-05 | 4.9552e-05 | 4.9552e-05 | 0.0 | 0.00 Modify | 0.071828 | 0.071828 | 0.071828 | 0.0 | 0.64 Other | | 0.02027 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79517e+06 ave 2.79517e+06 max 2.79517e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795170 Ave neighs/atom = 1397.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150953543617, Press = 131.596655044154 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 712000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 712000 -64991.928 -64991.928 -65057.011 -65057.011 251.87715 251.87715 51927.459 51927.459 2299.4781 2299.4781 713000 -64992.131 -64992.131 -65059.129 -65059.129 259.29136 259.29136 51935.343 51935.343 -418.753 -418.753 Loop time of 11.1531 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.661 timesteps/s, 179.322 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.997 | 10.997 | 10.997 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06466 | 0.06466 | 0.06466 | 0.0 | 0.58 Output | 3.6007e-05 | 3.6007e-05 | 3.6007e-05 | 0.0 | 0.00 Modify | 0.071594 | 0.071594 | 0.071594 | 0.0 | 0.64 Other | | 0.02029 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793420 Ave neighs/atom = 1396.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150864243648, Press = 131.202920361555 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 713000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 713000 -64992.131 -64992.131 -65059.129 -65059.129 259.29136 259.29136 51935.343 51935.343 -418.753 -418.753 714000 -64992.332 -64992.332 -65056.858 -65056.858 249.72063 249.72063 51966.593 51966.593 -10037.601 -10037.601 Loop time of 11.1392 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.094 hours/ns, 89.773 timesteps/s, 179.546 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.989 | 10.989 | 10.989 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060886 | 0.060886 | 0.060886 | 0.0 | 0.55 Output | 5.8599e-05 | 5.8599e-05 | 5.8599e-05 | 0.0 | 0.00 Modify | 0.070221 | 0.070221 | 0.070221 | 0.0 | 0.63 Other | | 0.01855 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79272e+06 ave 2.79272e+06 max 2.79272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792720 Ave neighs/atom = 1396.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151264207062, Press = 128.09253084605 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 714000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 714000 -64992.332 -64992.332 -65056.858 -65056.858 249.72063 249.72063 51966.593 51966.593 -10037.601 -10037.601 715000 -64990.36 -64990.36 -65056.139 -65056.139 254.56859 254.56859 52003.457 52003.457 -21274.35 -21274.35 Loop time of 11.1354 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.804 timesteps/s, 179.608 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.984 | 10.984 | 10.984 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061398 | 0.061398 | 0.061398 | 0.0 | 0.55 Output | 3.3171e-05 | 3.3171e-05 | 3.3171e-05 | 0.0 | 0.00 Modify | 0.071231 | 0.071231 | 0.071231 | 0.0 | 0.64 Other | | 0.01903 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79121e+06 ave 2.79121e+06 max 2.79121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791214 Ave neighs/atom = 1395.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150920850572, Press = 128.595047165221 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 715000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 715000 -64990.36 -64990.36 -65056.139 -65056.139 254.56859 254.56859 52003.457 52003.457 -21274.35 -21274.35 716000 -64990.838 -64990.838 -65055.974 -65055.974 252.0802 252.0802 51968.133 51968.133 -10417.812 -10417.812 Loop time of 11.1377 on 1 procs for 1000 steps with 2000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.785 timesteps/s, 179.571 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.981 | 10.981 | 10.981 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065389 | 0.065389 | 0.065389 | 0.0 | 0.59 Output | 3.8592e-05 | 3.8592e-05 | 3.8592e-05 | 0.0 | 0.00 Modify | 0.071086 | 0.071086 | 0.071086 | 0.0 | 0.64 Other | | 0.02065 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78941e+06 ave 2.78941e+06 max 2.78941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789414 Ave neighs/atom = 1394.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150657804247, Press = 129.049613729592 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 716000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 716000 -64990.838 -64990.838 -65055.974 -65055.974 252.0802 252.0802 51968.133 51968.133 -10417.812 -10417.812 717000 -64991.059 -64991.059 -65055.56 -65055.56 249.62562 249.62562 51987.366 51987.366 -15940.677 -15940.677 Loop time of 11.1795 on 1 procs for 1000 steps with 2000 atoms Performance: 7.728 ns/day, 3.105 hours/ns, 89.449 timesteps/s, 178.899 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063839 | 0.063839 | 0.063839 | 0.0 | 0.57 Output | 5.4792e-05 | 5.4792e-05 | 5.4792e-05 | 0.0 | 0.00 Modify | 0.072387 | 0.072387 | 0.072387 | 0.0 | 0.65 Other | | 0.01998 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79118e+06 ave 2.79118e+06 max 2.79118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791180 Ave neighs/atom = 1395.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150529898904, Press = 124.855287691382 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 717000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 717000 -64991.059 -64991.059 -65055.56 -65055.56 249.62562 249.62562 51987.366 51987.366 -15940.677 -15940.677 718000 -64990.319 -64990.319 -65057.578 -65057.578 260.30104 260.30104 51995.649 51995.649 -18976.687 -18976.687 Loop time of 11.2022 on 1 procs for 1000 steps with 2000 atoms Performance: 7.713 ns/day, 3.112 hours/ns, 89.268 timesteps/s, 178.536 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.051 | 11.051 | 11.051 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061338 | 0.061338 | 0.061338 | 0.0 | 0.55 Output | 4.0095e-05 | 4.0095e-05 | 4.0095e-05 | 0.0 | 0.00 Modify | 0.071156 | 0.071156 | 0.071156 | 0.0 | 0.64 Other | | 0.01861 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79034e+06 ave 2.79034e+06 max 2.79034e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790336 Ave neighs/atom = 1395.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150735691408, Press = 123.606473185191 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 718000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 718000 -64990.319 -64990.319 -65057.578 -65057.578 260.30104 260.30104 51995.649 51995.649 -18976.687 -18976.687 719000 -64996.925 -64996.925 -65058.923 -65058.923 239.94061 239.94061 51975.721 51975.721 -13063.547 -13063.547 Loop time of 11.1143 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.974 timesteps/s, 179.948 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062714 | 0.062714 | 0.062714 | 0.0 | 0.56 Output | 3.9333e-05 | 3.9333e-05 | 3.9333e-05 | 0.0 | 0.00 Modify | 0.070696 | 0.070696 | 0.070696 | 0.0 | 0.64 Other | | 0.0196 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79006e+06 ave 2.79006e+06 max 2.79006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790064 Ave neighs/atom = 1395.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150350869857, Press = 123.48556992792 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 719000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 719000 -64996.925 -64996.925 -65058.923 -65058.923 239.94061 239.94061 51975.721 51975.721 -13063.547 -13063.547 720000 -64993.252 -64993.252 -65057.161 -65057.161 247.33439 247.33439 51929.207 51929.207 1485.3152 1485.3152 Loop time of 11.1769 on 1 procs for 1000 steps with 2000 atoms Performance: 7.730 ns/day, 3.105 hours/ns, 89.470 timesteps/s, 178.940 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062636 | 0.062636 | 0.062636 | 0.0 | 0.56 Output | 4.1978e-05 | 4.1978e-05 | 4.1978e-05 | 0.0 | 0.00 Modify | 0.071369 | 0.071369 | 0.071369 | 0.0 | 0.64 Other | | 0.01981 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79081e+06 ave 2.79081e+06 max 2.79081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790810 Ave neighs/atom = 1395.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149810545221, Press = 123.679275390142 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 720000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 720000 -64993.252 -64993.252 -65057.161 -65057.161 247.33439 247.33439 51929.207 51929.207 1485.3152 1485.3152 721000 -64990.607 -64990.607 -65056.975 -65056.975 256.85094 256.85094 51913.377 51913.377 6741.2422 6741.2422 Loop time of 11.1616 on 1 procs for 1000 steps with 2000 atoms Performance: 7.741 ns/day, 3.100 hours/ns, 89.593 timesteps/s, 179.185 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.009 | 11.009 | 11.009 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062586 | 0.062586 | 0.062586 | 0.0 | 0.56 Output | 3.5165e-05 | 3.5165e-05 | 3.5165e-05 | 0.0 | 0.00 Modify | 0.070989 | 0.070989 | 0.070989 | 0.0 | 0.64 Other | | 0.01941 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79313e+06 ave 2.79313e+06 max 2.79313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793128 Ave neighs/atom = 1396.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149472573597, Press = 120.616257693223 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 721000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 721000 -64990.607 -64990.607 -65056.975 -65056.975 256.85094 256.85094 51913.377 51913.377 6741.2422 6741.2422 722000 -64989.114 -64989.114 -65056.034 -65056.034 258.98982 258.98982 51904.148 51904.148 10092.178 10092.178 Loop time of 11.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.738 ns/day, 3.101 hours/ns, 89.565 timesteps/s, 179.130 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.011 | 11.011 | 11.011 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063615 | 0.063615 | 0.063615 | 0.0 | 0.57 Output | 3.7951e-05 | 3.7951e-05 | 3.7951e-05 | 0.0 | 0.00 Modify | 0.071002 | 0.071002 | 0.071002 | 0.0 | 0.64 Other | | 0.01945 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79372e+06 ave 2.79372e+06 max 2.79372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793724 Ave neighs/atom = 1396.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149294831182, Press = 124.413673516358 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 722000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 722000 -64989.114 -64989.114 -65056.034 -65056.034 258.98982 258.98982 51904.148 51904.148 10092.178 10092.178 723000 -64992.145 -64992.145 -65058.274 -65058.274 255.92713 255.92713 51881.013 51881.013 16665.663 16665.663 Loop time of 11.158 on 1 procs for 1000 steps with 2000 atoms Performance: 7.743 ns/day, 3.099 hours/ns, 89.622 timesteps/s, 179.243 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.003 | 11.003 | 11.003 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064237 | 0.064237 | 0.064237 | 0.0 | 0.58 Output | 3.7631e-05 | 3.7631e-05 | 3.7631e-05 | 0.0 | 0.00 Modify | 0.071084 | 0.071084 | 0.071084 | 0.0 | 0.64 Other | | 0.02015 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79415e+06 ave 2.79415e+06 max 2.79415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794146 Ave neighs/atom = 1397.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150030580779, Press = 125.908264239499 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 723000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 723000 -64992.145 -64992.145 -65058.274 -65058.274 255.92713 255.92713 51881.013 51881.013 16665.663 16665.663 724000 -64991.777 -64991.777 -65056.982 -65056.982 252.352 252.352 51843.837 51843.837 28690.914 28690.914 Loop time of 11.1402 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.095 hours/ns, 89.765 timesteps/s, 179.530 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.988 | 10.988 | 10.988 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06222 | 0.06222 | 0.06222 | 0.0 | 0.56 Output | 3.3362e-05 | 3.3362e-05 | 3.3362e-05 | 0.0 | 0.00 Modify | 0.07107 | 0.07107 | 0.07107 | 0.0 | 0.64 Other | | 0.01935 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7956e+06 ave 2.7956e+06 max 2.7956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795600 Ave neighs/atom = 1397.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150155891757, Press = 126.106071247695 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 724000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 724000 -64991.777 -64991.777 -65056.982 -65056.982 252.352 252.352 51843.837 51843.837 28690.914 28690.914 725000 -64991.658 -64991.658 -65056.932 -65056.932 252.61661 252.61661 51869.701 51869.701 20481.23 20481.23 Loop time of 11.1826 on 1 procs for 1000 steps with 2000 atoms Performance: 7.726 ns/day, 3.106 hours/ns, 89.425 timesteps/s, 178.850 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.029 | 11.029 | 11.029 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063181 | 0.063181 | 0.063181 | 0.0 | 0.56 Output | 4.7098e-05 | 4.7098e-05 | 4.7098e-05 | 0.0 | 0.00 Modify | 0.070979 | 0.070979 | 0.070979 | 0.0 | 0.63 Other | | 0.01986 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79724e+06 ave 2.79724e+06 max 2.79724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797240 Ave neighs/atom = 1398.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149725438486, Press = 125.358876629933 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 725000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 725000 -64991.658 -64991.658 -65056.932 -65056.932 252.61661 252.61661 51869.701 51869.701 20481.23 20481.23 726000 -64993.141 -64993.141 -65057.262 -65057.262 248.15119 248.15119 51919.274 51919.274 4621.0813 4621.0813 Loop time of 11.1416 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.754 timesteps/s, 179.508 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.988 | 10.988 | 10.988 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063416 | 0.063416 | 0.063416 | 0.0 | 0.57 Output | 4.0335e-05 | 4.0335e-05 | 4.0335e-05 | 0.0 | 0.00 Modify | 0.070933 | 0.070933 | 0.070933 | 0.0 | 0.64 Other | | 0.01949 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79592e+06 ave 2.79592e+06 max 2.79592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795924 Ave neighs/atom = 1397.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149673792846, Press = 125.098170541763 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 726000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 726000 -64993.141 -64993.141 -65057.262 -65057.262 248.15119 248.15119 51919.274 51919.274 4621.0813 4621.0813 727000 -64994.852 -64994.852 -65055.961 -65055.961 236.49692 236.49692 51925.714 51925.714 3073.1105 3073.1105 Loop time of 11.1439 on 1 procs for 1000 steps with 2000 atoms Performance: 7.753 ns/day, 3.096 hours/ns, 89.735 timesteps/s, 179.470 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062136 | 0.062136 | 0.062136 | 0.0 | 0.56 Output | 3.8362e-05 | 3.8362e-05 | 3.8362e-05 | 0.0 | 0.00 Modify | 0.07071 | 0.07071 | 0.07071 | 0.0 | 0.63 Other | | 0.01885 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79336e+06 ave 2.79336e+06 max 2.79336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793364 Ave neighs/atom = 1396.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149842787397, Press = 126.229558488201 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 727000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 727000 -64994.852 -64994.852 -65055.961 -65055.961 236.49692 236.49692 51925.714 51925.714 3073.1105 3073.1105 728000 -64990.203 -64990.203 -65056.218 -65056.218 255.4849 255.4849 51937.22 51937.22 -468.3825 -468.3825 Loop time of 11.1594 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.610 timesteps/s, 179.221 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.55 Output | 5.7888e-05 | 5.7888e-05 | 5.7888e-05 | 0.0 | 0.00 Modify | 0.070786 | 0.070786 | 0.070786 | 0.0 | 0.63 Other | | 0.01915 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79318e+06 ave 2.79318e+06 max 2.79318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793176 Ave neighs/atom = 1396.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150340815782, Press = 125.194075055324 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 728000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 728000 -64990.203 -64990.203 -65056.218 -65056.218 255.4849 255.4849 51937.22 51937.22 -468.3825 -468.3825 729000 -64993.296 -64993.296 -65059.088 -65059.088 254.62414 254.62414 51952.532 51952.532 -5933.4427 -5933.4427 Loop time of 11.1604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.602 timesteps/s, 179.205 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.005 | 11.005 | 11.005 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06429 | 0.06429 | 0.06429 | 0.0 | 0.58 Output | 5.8079e-05 | 5.8079e-05 | 5.8079e-05 | 0.0 | 0.00 Modify | 0.071341 | 0.071341 | 0.071341 | 0.0 | 0.64 Other | | 0.01985 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79258e+06 ave 2.79258e+06 max 2.79258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792576 Ave neighs/atom = 1396.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149539379563, Press = 122.833854066364 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 729000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 729000 -64993.296 -64993.296 -65059.088 -65059.088 254.62414 254.62414 51952.532 51952.532 -5933.4427 -5933.4427 730000 -64992.761 -64992.761 -65058.716 -65058.716 255.25176 255.25176 51955.617 51955.617 -7019.1828 -7019.1828 Loop time of 11.2751 on 1 procs for 1000 steps with 2000 atoms Performance: 7.663 ns/day, 3.132 hours/ns, 88.691 timesteps/s, 177.382 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.122 | 11.122 | 11.122 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062486 | 0.062486 | 0.062486 | 0.0 | 0.55 Output | 3.5607e-05 | 3.5607e-05 | 3.5607e-05 | 0.0 | 0.00 Modify | 0.071625 | 0.071625 | 0.071625 | 0.0 | 0.64 Other | | 0.01929 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79198e+06 ave 2.79198e+06 max 2.79198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791978 Ave neighs/atom = 1395.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150069211295, Press = 126.281453091894 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 730000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 730000 -64992.761 -64992.761 -65058.716 -65058.716 255.25176 255.25176 51955.617 51955.617 -7019.1828 -7019.1828 731000 -64989.935 -64989.935 -65057.112 -65057.112 259.98323 259.98323 52016.579 52016.579 -25730.65 -25730.65 Loop time of 11.0983 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.104 timesteps/s, 180.208 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.952 | 10.952 | 10.952 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059166 | 0.059166 | 0.059166 | 0.0 | 0.53 Output | 3.8001e-05 | 3.8001e-05 | 3.8001e-05 | 0.0 | 0.00 Modify | 0.069831 | 0.069831 | 0.069831 | 0.0 | 0.63 Other | | 0.01773 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79171e+06 ave 2.79171e+06 max 2.79171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791714 Ave neighs/atom = 1395.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150142507723, Press = 125.116210287813 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 731000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 731000 -64989.935 -64989.935 -65057.112 -65057.112 259.98323 259.98323 52016.579 52016.579 -25730.65 -25730.65 732000 -64991.591 -64991.591 -65057.413 -65057.413 254.73764 254.73764 51993.556 51993.556 -18238.624 -18238.624 Loop time of 11.0803 on 1 procs for 1000 steps with 2000 atoms Performance: 7.798 ns/day, 3.078 hours/ns, 90.250 timesteps/s, 180.500 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.934 | 10.934 | 10.934 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059045 | 0.059045 | 0.059045 | 0.0 | 0.53 Output | 3.7541e-05 | 3.7541e-05 | 3.7541e-05 | 0.0 | 0.00 Modify | 0.069762 | 0.069762 | 0.069762 | 0.0 | 0.63 Other | | 0.01785 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78898e+06 ave 2.78898e+06 max 2.78898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788982 Ave neighs/atom = 1394.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150375550011, Press = 125.890924317788 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 732000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 732000 -64991.591 -64991.591 -65057.413 -65057.413 254.73764 254.73764 51993.556 51993.556 -18238.624 -18238.624 733000 -64993.735 -64993.735 -65057.981 -65057.981 248.63927 248.63927 51967.818 51967.818 -10575.927 -10575.927 Loop time of 11.0926 on 1 procs for 1000 steps with 2000 atoms Performance: 7.789 ns/day, 3.081 hours/ns, 90.150 timesteps/s, 180.300 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05967 | 0.05967 | 0.05967 | 0.0 | 0.54 Output | 5.4472e-05 | 5.4472e-05 | 5.4472e-05 | 0.0 | 0.00 Modify | 0.069533 | 0.069533 | 0.069533 | 0.0 | 0.63 Other | | 0.01789 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7901e+06 ave 2.7901e+06 max 2.7901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790098 Ave neighs/atom = 1395.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150346254044, Press = 122.487102801335 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 733000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 733000 -64993.735 -64993.735 -65057.981 -65057.981 248.63927 248.63927 51967.818 51967.818 -10575.927 -10575.927 734000 -64990.112 -64990.112 -65057.24 -65057.24 259.79187 259.79187 51963.581 51963.581 -9096.4051 -9096.4051 Loop time of 11.1165 on 1 procs for 1000 steps with 2000 atoms Performance: 7.772 ns/day, 3.088 hours/ns, 89.956 timesteps/s, 179.912 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.967 | 10.967 | 10.967 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060351 | 0.060351 | 0.060351 | 0.0 | 0.54 Output | 7.8247e-05 | 7.8247e-05 | 7.8247e-05 | 0.0 | 0.00 Modify | 0.07051 | 0.07051 | 0.07051 | 0.0 | 0.63 Other | | 0.01832 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79113e+06 ave 2.79113e+06 max 2.79113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791134 Ave neighs/atom = 1395.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150221480701, Press = 122.568914269701 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 734000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 734000 -64990.112 -64990.112 -65057.24 -65057.24 259.79187 259.79187 51963.581 51963.581 -9096.4051 -9096.4051 735000 -64991.247 -64991.247 -65056.855 -65056.855 253.91025 253.91025 51943.735 51943.735 -2663.4553 -2663.4553 Loop time of 11.0888 on 1 procs for 1000 steps with 2000 atoms Performance: 7.792 ns/day, 3.080 hours/ns, 90.181 timesteps/s, 180.362 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059196 | 0.059196 | 0.059196 | 0.0 | 0.53 Output | 3.5337e-05 | 3.5337e-05 | 3.5337e-05 | 0.0 | 0.00 Modify | 0.069988 | 0.069988 | 0.069988 | 0.0 | 0.63 Other | | 0.01775 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79129e+06 ave 2.79129e+06 max 2.79129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791290 Ave neighs/atom = 1395.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150300252853, Press = 119.348698477101 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 735000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 735000 -64991.247 -64991.247 -65056.855 -65056.855 253.91025 253.91025 51943.735 51943.735 -2663.4553 -2663.4553 736000 -64989.165 -64989.165 -65058.048 -65058.048 266.58062 266.58062 51926.757 51926.757 2378.9403 2378.9403 Loop time of 11.1113 on 1 procs for 1000 steps with 2000 atoms Performance: 7.776 ns/day, 3.086 hours/ns, 89.998 timesteps/s, 179.997 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05935 | 0.05935 | 0.05935 | 0.0 | 0.53 Output | 3.9574e-05 | 3.9574e-05 | 3.9574e-05 | 0.0 | 0.00 Modify | 0.070616 | 0.070616 | 0.070616 | 0.0 | 0.64 Other | | 0.01825 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792456 Ave neighs/atom = 1396.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150463476465, Press = 121.821401851146 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 736000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 736000 -64989.165 -64989.165 -65058.048 -65058.048 266.58062 266.58062 51926.757 51926.757 2378.9403 2378.9403 737000 -64991.011 -64991.011 -65058.076 -65058.076 259.54823 259.54823 51915.023 51915.023 6151.8249 6151.8249 Loop time of 11.1061 on 1 procs for 1000 steps with 2000 atoms Performance: 7.780 ns/day, 3.085 hours/ns, 90.041 timesteps/s, 180.081 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060194 | 0.060194 | 0.060194 | 0.0 | 0.54 Output | 3.753e-05 | 3.753e-05 | 3.753e-05 | 0.0 | 0.00 Modify | 0.070539 | 0.070539 | 0.070539 | 0.0 | 0.64 Other | | 0.01826 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79316e+06 ave 2.79316e+06 max 2.79316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793158 Ave neighs/atom = 1396.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15053833417, Press = 121.605606357062 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 737000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 737000 -64991.011 -64991.011 -65058.076 -65058.076 259.54823 259.54823 51915.023 51915.023 6151.8249 6151.8249 738000 -64991.931 -64991.931 -65058.038 -65058.038 255.83999 255.83999 51904.337 51904.337 9312.6563 9312.6563 Loop time of 11.1165 on 1 procs for 1000 steps with 2000 atoms Performance: 7.772 ns/day, 3.088 hours/ns, 89.956 timesteps/s, 179.912 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059445 | 0.059445 | 0.059445 | 0.0 | 0.53 Output | 3.5617e-05 | 3.5617e-05 | 3.5617e-05 | 0.0 | 0.00 Modify | 0.07013 | 0.07013 | 0.07013 | 0.0 | 0.63 Other | | 0.01805 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79371e+06 ave 2.79371e+06 max 2.79371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793712 Ave neighs/atom = 1396.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151200487758, Press = 125.284080919149 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 738000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 738000 -64991.931 -64991.931 -65058.038 -65058.038 255.83999 255.83999 51904.337 51904.337 9312.6563 9312.6563 739000 -64991.348 -64991.348 -65056.115 -65056.115 250.65779 250.65779 51870.04 51870.04 20522.366 20522.366 Loop time of 11.0908 on 1 procs for 1000 steps with 2000 atoms Performance: 7.790 ns/day, 3.081 hours/ns, 90.165 timesteps/s, 180.329 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059289 | 0.059289 | 0.059289 | 0.0 | 0.53 Output | 3.8312e-05 | 3.8312e-05 | 3.8312e-05 | 0.0 | 0.00 Modify | 0.070073 | 0.070073 | 0.070073 | 0.0 | 0.63 Other | | 0.01776 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79431e+06 ave 2.79431e+06 max 2.79431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794312 Ave neighs/atom = 1397.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150356398698, Press = 127.161804426048 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 739000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 739000 -64991.348 -64991.348 -65056.115 -65056.115 250.65779 250.65779 51870.04 51870.04 20522.366 20522.366 740000 -64996.153 -64996.153 -65058.937 -65058.937 242.98107 242.98107 51879.63 51879.63 16958.524 16958.524 Loop time of 11.1765 on 1 procs for 1000 steps with 2000 atoms Performance: 7.730 ns/day, 3.105 hours/ns, 89.473 timesteps/s, 178.946 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.021 | 11.021 | 11.021 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064258 | 0.064258 | 0.064258 | 0.0 | 0.57 Output | 3.8072e-05 | 3.8072e-05 | 3.8072e-05 | 0.0 | 0.00 Modify | 0.071278 | 0.071278 | 0.071278 | 0.0 | 0.64 Other | | 0.0196 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79581e+06 ave 2.79581e+06 max 2.79581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795814 Ave neighs/atom = 1397.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15047371865, Press = 125.717700112337 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 740000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 740000 -64996.153 -64996.153 -65058.937 -65058.937 242.98107 242.98107 51879.63 51879.63 16958.524 16958.524 741000 -64992.958 -64992.958 -65057.738 -65057.738 250.70483 250.70483 51906.083 51906.083 9005.0073 9005.0073 Loop time of 11.2184 on 1 procs for 1000 steps with 2000 atoms Performance: 7.702 ns/day, 3.116 hours/ns, 89.139 timesteps/s, 178.278 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.059 | 11.059 | 11.059 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06571 | 0.06571 | 0.06571 | 0.0 | 0.59 Output | 3.6469e-05 | 3.6469e-05 | 3.6469e-05 | 0.0 | 0.00 Modify | 0.072611 | 0.072611 | 0.072611 | 0.0 | 0.65 Other | | 0.02074 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79563e+06 ave 2.79563e+06 max 2.79563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795634 Ave neighs/atom = 1397.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150891694065, Press = 128.394594387241 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 741000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 741000 -64992.958 -64992.958 -65057.738 -65057.738 250.70483 250.70483 51906.083 51906.083 9005.0073 9005.0073 742000 -64993.485 -64993.485 -65058.011 -65058.011 249.72459 249.72459 51903.566 51903.566 9621.6897 9621.6897 Loop time of 11.1696 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.529 timesteps/s, 179.058 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064791 | 0.064791 | 0.064791 | 0.0 | 0.58 Output | 3.3633e-05 | 3.3633e-05 | 3.3633e-05 | 0.0 | 0.00 Modify | 0.071934 | 0.071934 | 0.071934 | 0.0 | 0.64 Other | | 0.02031 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79402e+06 ave 2.79402e+06 max 2.79402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794020 Ave neighs/atom = 1397.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150775050478, Press = 131.889181049783 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 742000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 742000 -64993.485 -64993.485 -65058.011 -65058.011 249.72459 249.72459 51903.566 51903.566 9621.6897 9621.6897 743000 -64991.266 -64991.266 -65056.611 -65056.611 252.89012 252.89012 51912.26 51912.26 7251.1789 7251.1789 Loop time of 11.1302 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.846 timesteps/s, 179.692 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062694 | 0.062694 | 0.062694 | 0.0 | 0.56 Output | 4.8862e-05 | 4.8862e-05 | 4.8862e-05 | 0.0 | 0.00 Modify | 0.07206 | 0.07206 | 0.07206 | 0.0 | 0.65 Other | | 0.01953 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79436e+06 ave 2.79436e+06 max 2.79436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794360 Ave neighs/atom = 1397.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150840258824, Press = 128.743614279922 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 743000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 743000 -64991.266 -64991.266 -65056.611 -65056.611 252.89012 252.89012 51912.26 51912.26 7251.1789 7251.1789 744000 -64992.537 -64992.537 -65057.176 -65057.176 250.15879 250.15879 51943.955 51943.955 -2941.9605 -2941.9605 Loop time of 11.1204 on 1 procs for 1000 steps with 2000 atoms Performance: 7.769 ns/day, 3.089 hours/ns, 89.925 timesteps/s, 179.849 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.967 | 10.967 | 10.967 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062656 | 0.062656 | 0.062656 | 0.0 | 0.56 Output | 5.4943e-05 | 5.4943e-05 | 5.4943e-05 | 0.0 | 0.00 Modify | 0.070895 | 0.070895 | 0.070895 | 0.0 | 0.64 Other | | 0.01936 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7939e+06 ave 2.7939e+06 max 2.7939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793902 Ave neighs/atom = 1396.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150512249287, Press = 130.059695237182 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 744000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 744000 -64992.537 -64992.537 -65057.176 -65057.176 250.15879 250.15879 51943.955 51943.955 -2941.9605 -2941.9605 745000 -64993.174 -64993.174 -65058.262 -65058.262 251.89712 251.89712 51953.995 51953.995 -6138.2554 -6138.2554 Loop time of 11.112 on 1 procs for 1000 steps with 2000 atoms Performance: 7.775 ns/day, 3.087 hours/ns, 89.993 timesteps/s, 179.986 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061998 | 0.061998 | 0.061998 | 0.0 | 0.56 Output | 3.9924e-05 | 3.9924e-05 | 3.9924e-05 | 0.0 | 0.00 Modify | 0.070973 | 0.070973 | 0.070973 | 0.0 | 0.64 Other | | 0.01938 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79236e+06 ave 2.79236e+06 max 2.79236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792358 Ave neighs/atom = 1396.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150815566829, Press = 129.667828880505 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 745000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 745000 -64993.174 -64993.174 -65058.262 -65058.262 251.89712 251.89712 51953.995 51953.995 -6138.2554 -6138.2554 746000 -64993.407 -64993.407 -65058.937 -65058.937 253.60707 253.60707 51953.308 51953.308 -5993.4 -5993.4 Loop time of 11.1146 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.972 timesteps/s, 179.943 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.962 | 10.962 | 10.962 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062608 | 0.062608 | 0.062608 | 0.0 | 0.56 Output | 3.6088e-05 | 3.6088e-05 | 3.6088e-05 | 0.0 | 0.00 Modify | 0.070433 | 0.070433 | 0.070433 | 0.0 | 0.63 Other | | 0.01947 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79196e+06 ave 2.79196e+06 max 2.79196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791960 Ave neighs/atom = 1395.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150954383814, Press = 127.896073373319 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 746000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 746000 -64993.407 -64993.407 -65058.937 -65058.937 253.60707 253.60707 51953.308 51953.308 -5993.4 -5993.4 747000 -64992.465 -64992.465 -65057.328 -65057.328 251.02714 251.02714 51952.707 51952.707 -5788.4203 -5788.4203 Loop time of 11.0996 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.093 timesteps/s, 180.187 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061449 | 0.061449 | 0.061449 | 0.0 | 0.55 Output | 3.2701e-05 | 3.2701e-05 | 3.2701e-05 | 0.0 | 0.00 Modify | 0.070522 | 0.070522 | 0.070522 | 0.0 | 0.64 Other | | 0.01929 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7919e+06 ave 2.7919e+06 max 2.7919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791896 Ave neighs/atom = 1395.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151091487105, Press = 126.462941127088 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 747000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 747000 -64992.465 -64992.465 -65057.328 -65057.328 251.02714 251.02714 51952.707 51952.707 -5788.4203 -5788.4203 748000 -64993.036 -64993.036 -65057.051 -65057.051 247.74723 247.74723 51979.668 51979.668 -13977.503 -13977.503 Loop time of 11.1123 on 1 procs for 1000 steps with 2000 atoms Performance: 7.775 ns/day, 3.087 hours/ns, 89.990 timesteps/s, 179.980 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061972 | 0.061972 | 0.061972 | 0.0 | 0.56 Output | 3.9735e-05 | 3.9735e-05 | 3.9735e-05 | 0.0 | 0.00 Modify | 0.070413 | 0.070413 | 0.070413 | 0.0 | 0.63 Other | | 0.01919 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791938 Ave neighs/atom = 1395.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150856911286, Press = 123.572809191974 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 748000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 748000 -64993.036 -64993.036 -65057.051 -65057.051 247.74723 247.74723 51979.668 51979.668 -13977.503 -13977.503 749000 -64994.553 -64994.553 -65060.022 -65060.022 253.3715 253.3715 51970.435 51970.435 -11559.72 -11559.72 Loop time of 11.1426 on 1 procs for 1000 steps with 2000 atoms Performance: 7.754 ns/day, 3.095 hours/ns, 89.746 timesteps/s, 179.492 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064698 | 0.064698 | 0.064698 | 0.0 | 0.58 Output | 0.00014952 | 0.00014952 | 0.00014952 | 0.0 | 0.00 Modify | 0.071127 | 0.071127 | 0.071127 | 0.0 | 0.64 Other | | 0.02053 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79055e+06 ave 2.79055e+06 max 2.79055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790552 Ave neighs/atom = 1395.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150852479445, Press = 117.216956571643 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 749000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 749000 -64994.553 -64994.553 -65060.022 -65060.022 253.3715 253.3715 51970.435 51970.435 -11559.72 -11559.72 750000 -64992.068 -64992.068 -65058.427 -65058.427 256.81429 256.81429 51939.324 51939.324 -1461.1101 -1461.1101 Loop time of 11.0981 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.106 timesteps/s, 180.212 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061471 | 0.061471 | 0.061471 | 0.0 | 0.55 Output | 3.8783e-05 | 3.8783e-05 | 3.8783e-05 | 0.0 | 0.00 Modify | 0.0701 | 0.0701 | 0.0701 | 0.0 | 0.63 Other | | 0.01887 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79105e+06 ave 2.79105e+06 max 2.79105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791050 Ave neighs/atom = 1395.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150719240776, Press = 117.158567560462 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 750000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 750000 -64992.068 -64992.068 -65058.427 -65058.427 256.81429 256.81429 51939.324 51939.324 -1461.1101 -1461.1101 751000 -64993.27 -64993.27 -65057.025 -65057.025 246.73875 246.73875 51941.052 51941.052 -1848.3772 -1848.3772 Loop time of 11.1795 on 1 procs for 1000 steps with 2000 atoms Performance: 7.728 ns/day, 3.105 hours/ns, 89.449 timesteps/s, 178.898 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063884 | 0.063884 | 0.063884 | 0.0 | 0.57 Output | 7.5512e-05 | 7.5512e-05 | 7.5512e-05 | 0.0 | 0.00 Modify | 0.070929 | 0.070929 | 0.070929 | 0.0 | 0.63 Other | | 0.01975 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79272e+06 ave 2.79272e+06 max 2.79272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792724 Ave neighs/atom = 1396.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15092195054, Press = 111.167272498239 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 751000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 751000 -64993.27 -64993.27 -65057.025 -65057.025 246.73875 246.73875 51941.052 51941.052 -1848.3772 -1848.3772 752000 -64989.742 -64989.742 -65056.291 -65056.291 257.54952 257.54952 51932.677 51932.677 855.49372 855.49372 Loop time of 11.197 on 1 procs for 1000 steps with 2000 atoms Performance: 7.716 ns/day, 3.110 hours/ns, 89.310 timesteps/s, 178.619 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.048 | 11.048 | 11.048 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060784 | 0.060784 | 0.060784 | 0.0 | 0.54 Output | 3.3994e-05 | 3.3994e-05 | 3.3994e-05 | 0.0 | 0.00 Modify | 0.070252 | 0.070252 | 0.070252 | 0.0 | 0.63 Other | | 0.01832 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79247e+06 ave 2.79247e+06 max 2.79247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792474 Ave neighs/atom = 1396.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150961301141, Press = 112.49638742317 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 752000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 752000 -64989.742 -64989.742 -65056.291 -65056.291 257.54952 257.54952 51932.677 51932.677 855.49372 855.49372 753000 -64993.293 -64993.293 -65059.239 -65059.239 255.21711 255.21711 51910.14 51910.14 7259.3377 7259.3377 Loop time of 11.2921 on 1 procs for 1000 steps with 2000 atoms Performance: 7.651 ns/day, 3.137 hours/ns, 88.558 timesteps/s, 177.116 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.139 | 11.139 | 11.139 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062245 | 0.062245 | 0.062245 | 0.0 | 0.55 Output | 5.5975e-05 | 5.5975e-05 | 5.5975e-05 | 0.0 | 0.00 Modify | 0.071628 | 0.071628 | 0.071628 | 0.0 | 0.63 Other | | 0.01949 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79283e+06 ave 2.79283e+06 max 2.79283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792834 Ave neighs/atom = 1396.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15084335438, Press = 113.252188563946 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 753000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 753000 -64993.293 -64993.293 -65059.239 -65059.239 255.21711 255.21711 51910.14 51910.14 7259.3377 7259.3377 754000 -64991.046 -64991.046 -65056.809 -65056.809 254.50771 254.50771 51873.21 51873.21 19543.835 19543.835 Loop time of 11.1937 on 1 procs for 1000 steps with 2000 atoms Performance: 7.719 ns/day, 3.109 hours/ns, 89.336 timesteps/s, 178.672 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061967 | 0.061967 | 0.061967 | 0.0 | 0.55 Output | 4.8662e-05 | 4.8662e-05 | 4.8662e-05 | 0.0 | 0.00 Modify | 0.070384 | 0.070384 | 0.070384 | 0.0 | 0.63 Other | | 0.01884 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79387e+06 ave 2.79387e+06 max 2.79387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793866 Ave neighs/atom = 1396.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151347801626, Press = 116.775917948356 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 754000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 754000 -64991.046 -64991.046 -65056.809 -65056.809 254.50771 254.50771 51873.21 51873.21 19543.835 19543.835 755000 -64994.076 -64994.076 -65058.289 -65058.289 248.51111 248.51111 51905.286 51905.286 9144.0122 9144.0122 Loop time of 11.2919 on 1 procs for 1000 steps with 2000 atoms Performance: 7.652 ns/day, 3.137 hours/ns, 88.559 timesteps/s, 177.118 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06426 | 0.06426 | 0.06426 | 0.0 | 0.57 Output | 3.5537e-05 | 3.5537e-05 | 3.5537e-05 | 0.0 | 0.00 Modify | 0.071186 | 0.071186 | 0.071186 | 0.0 | 0.63 Other | | 0.01977 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79596e+06 ave 2.79596e+06 max 2.79596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795960 Ave neighs/atom = 1397.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151739721402, Press = 116.62652949861 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 755000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 755000 -64994.076 -64994.076 -65058.289 -65058.289 248.51111 248.51111 51905.286 51905.286 9144.0122 9144.0122 756000 -64991.547 -64991.547 -65057.811 -65057.811 256.44646 256.44646 51899.733 51899.733 10996.189 10996.189 Loop time of 11.2714 on 1 procs for 1000 steps with 2000 atoms Performance: 7.665 ns/day, 3.131 hours/ns, 88.720 timesteps/s, 177.440 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.12 | 11.12 | 11.12 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062053 | 0.062053 | 0.062053 | 0.0 | 0.55 Output | 3.4885e-05 | 3.4885e-05 | 3.4885e-05 | 0.0 | 0.00 Modify | 0.07064 | 0.07064 | 0.07064 | 0.0 | 0.63 Other | | 0.01898 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79439e+06 ave 2.79439e+06 max 2.79439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794386 Ave neighs/atom = 1397.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151440014627, Press = 118.310915519193 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 756000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 756000 -64991.547 -64991.547 -65057.811 -65057.811 256.44646 256.44646 51899.733 51899.733 10996.189 10996.189 757000 -64992.052 -64992.052 -65056.434 -65056.434 249.1644 249.1644 51913.244 51913.244 6789.4254 6789.4254 Loop time of 11.2275 on 1 procs for 1000 steps with 2000 atoms Performance: 7.695 ns/day, 3.119 hours/ns, 89.067 timesteps/s, 178.134 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.078 | 11.078 | 11.078 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060584 | 0.060584 | 0.060584 | 0.0 | 0.54 Output | 4.4824e-05 | 4.4824e-05 | 4.4824e-05 | 0.0 | 0.00 Modify | 0.070278 | 0.070278 | 0.070278 | 0.0 | 0.63 Other | | 0.01864 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79443e+06 ave 2.79443e+06 max 2.79443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794426 Ave neighs/atom = 1397.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151395097443, Press = 121.162212958123 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 757000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 757000 -64992.052 -64992.052 -65056.434 -65056.434 249.1644 249.1644 51913.244 51913.244 6789.4254 6789.4254 758000 -64991.82 -64991.82 -65056.479 -65056.479 250.23727 250.23727 51903.347 51903.347 10000.433 10000.433 Loop time of 11.2104 on 1 procs for 1000 steps with 2000 atoms Performance: 7.707 ns/day, 3.114 hours/ns, 89.203 timesteps/s, 178.406 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.062 | 11.062 | 11.062 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059774 | 0.059774 | 0.059774 | 0.0 | 0.53 Output | 3.8682e-05 | 3.8682e-05 | 3.8682e-05 | 0.0 | 0.00 Modify | 0.070536 | 0.070536 | 0.070536 | 0.0 | 0.63 Other | | 0.01808 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79401e+06 ave 2.79401e+06 max 2.79401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794008 Ave neighs/atom = 1397.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151237956211, Press = 120.678866245658 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 758000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 758000 -64991.82 -64991.82 -65056.479 -65056.479 250.23727 250.23727 51903.347 51903.347 10000.433 10000.433 759000 -64994.269 -64994.269 -65058.744 -65058.744 249.52792 249.52792 51928.364 51928.364 1875.9453 1875.9453 Loop time of 11.206 on 1 procs for 1000 steps with 2000 atoms Performance: 7.710 ns/day, 3.113 hours/ns, 89.238 timesteps/s, 178.475 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061456 | 0.061456 | 0.061456 | 0.0 | 0.55 Output | 3.8512e-05 | 3.8512e-05 | 3.8512e-05 | 0.0 | 0.00 Modify | 0.070816 | 0.070816 | 0.070816 | 0.0 | 0.63 Other | | 0.019 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79437e+06 ave 2.79437e+06 max 2.79437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794368 Ave neighs/atom = 1397.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151007467453, Press = 122.612116330829 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 759000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 759000 -64994.269 -64994.269 -65058.744 -65058.744 249.52792 249.52792 51928.364 51928.364 1875.9453 1875.9453 760000 -64993.491 -64993.491 -65057.772 -65057.772 248.77537 248.77537 51948.577 51948.577 -4399.2847 -4399.2847 Loop time of 11.3218 on 1 procs for 1000 steps with 2000 atoms Performance: 7.631 ns/day, 3.145 hours/ns, 88.325 timesteps/s, 176.651 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063006 | 0.063006 | 0.063006 | 0.0 | 0.56 Output | 3.9965e-05 | 3.9965e-05 | 3.9965e-05 | 0.0 | 0.00 Modify | 0.071318 | 0.071318 | 0.071318 | 0.0 | 0.63 Other | | 0.01946 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79325e+06 ave 2.79325e+06 max 2.79325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793252 Ave neighs/atom = 1396.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151021784215, Press = 124.107576243314 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 760000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 760000 -64993.491 -64993.491 -65057.772 -65057.772 248.77537 248.77537 51948.577 51948.577 -4399.2847 -4399.2847 761000 -64989.864 -64989.864 -65055.964 -65055.964 255.81302 255.81302 51965.796 51965.796 -9595.2684 -9595.2684 Loop time of 11.209 on 1 procs for 1000 steps with 2000 atoms Performance: 7.708 ns/day, 3.114 hours/ns, 89.214 timesteps/s, 178.428 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.059 | 11.059 | 11.059 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060831 | 0.060831 | 0.060831 | 0.0 | 0.54 Output | 3.3884e-05 | 3.3884e-05 | 3.3884e-05 | 0.0 | 0.00 Modify | 0.070652 | 0.070652 | 0.070652 | 0.0 | 0.63 Other | | 0.01845 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79231e+06 ave 2.79231e+06 max 2.79231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792312 Ave neighs/atom = 1396.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150759148731, Press = 123.365336317124 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 761000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 761000 -64989.864 -64989.864 -65055.964 -65055.964 255.81302 255.81302 51965.796 51965.796 -9595.2684 -9595.2684 762000 -64991.886 -64991.886 -65057.089 -65057.089 252.34363 252.34363 51977.372 51977.372 -13313.471 -13313.471 Loop time of 11.1971 on 1 procs for 1000 steps with 2000 atoms Performance: 7.716 ns/day, 3.110 hours/ns, 89.309 timesteps/s, 178.618 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.044 | 11.044 | 11.044 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062036 | 0.062036 | 0.062036 | 0.0 | 0.55 Output | 4.8842e-05 | 4.8842e-05 | 4.8842e-05 | 0.0 | 0.00 Modify | 0.07105 | 0.07105 | 0.07105 | 0.0 | 0.63 Other | | 0.01961 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79125e+06 ave 2.79125e+06 max 2.79125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791246 Ave neighs/atom = 1395.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150932306715, Press = 120.042656907126 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 762000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 762000 -64991.886 -64991.886 -65057.089 -65057.089 252.34363 252.34363 51977.372 51977.372 -13313.471 -13313.471 763000 -64988.662 -64988.662 -65054.052 -65054.052 253.06343 253.06343 51982.358 51982.358 -14513.307 -14513.307 Loop time of 11.2209 on 1 procs for 1000 steps with 2000 atoms Performance: 7.700 ns/day, 3.117 hours/ns, 89.119 timesteps/s, 178.239 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060536 | 0.060536 | 0.060536 | 0.0 | 0.54 Output | 3.3493e-05 | 3.3493e-05 | 3.3493e-05 | 0.0 | 0.00 Modify | 0.070545 | 0.070545 | 0.070545 | 0.0 | 0.63 Other | | 0.01868 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79085e+06 ave 2.79085e+06 max 2.79085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790854 Ave neighs/atom = 1395.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150541799696, Press = 121.857690133918 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 763000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 763000 -64988.662 -64988.662 -65054.052 -65054.052 253.06343 253.06343 51982.358 51982.358 -14513.307 -14513.307 764000 -64996.565 -64996.565 -65060.404 -65060.404 247.06466 247.06466 51949.17 51949.17 -5186.655 -5186.655 Loop time of 11.2491 on 1 procs for 1000 steps with 2000 atoms Performance: 7.681 ns/day, 3.125 hours/ns, 88.896 timesteps/s, 177.793 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.097 | 11.097 | 11.097 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061332 | 0.061332 | 0.061332 | 0.0 | 0.55 Output | 4.1979e-05 | 4.1979e-05 | 4.1979e-05 | 0.0 | 0.00 Modify | 0.071653 | 0.071653 | 0.071653 | 0.0 | 0.64 Other | | 0.01952 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79058e+06 ave 2.79058e+06 max 2.79058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790580 Ave neighs/atom = 1395.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149942983761, Press = 121.898220258795 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 764000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 764000 -64996.565 -64996.565 -65060.404 -65060.404 247.06466 247.06466 51949.17 51949.17 -5186.655 -5186.655 765000 -64991.355 -64991.355 -65057.317 -65057.317 255.28079 255.28079 51952.701 51952.701 -5748.4796 -5748.4796 Loop time of 11.2255 on 1 procs for 1000 steps with 2000 atoms Performance: 7.697 ns/day, 3.118 hours/ns, 89.083 timesteps/s, 178.166 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.073 | 11.073 | 11.073 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061907 | 0.061907 | 0.061907 | 0.0 | 0.55 Output | 5.8309e-05 | 5.8309e-05 | 5.8309e-05 | 0.0 | 0.00 Modify | 0.071193 | 0.071193 | 0.071193 | 0.0 | 0.63 Other | | 0.01938 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79219e+06 ave 2.79219e+06 max 2.79219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792190 Ave neighs/atom = 1396.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150262462952, Press = 121.251116677775 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 765000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 765000 -64991.355 -64991.355 -65057.317 -65057.317 255.28079 255.28079 51952.701 51952.701 -5748.4796 -5748.4796 766000 -64990.523 -64990.523 -65056.62 -65056.62 255.80217 255.80217 51927.749 51927.749 2238.6147 2238.6147 Loop time of 11.2363 on 1 procs for 1000 steps with 2000 atoms Performance: 7.689 ns/day, 3.121 hours/ns, 88.997 timesteps/s, 177.995 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.08 | 11.08 | 11.08 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064025 | 0.064025 | 0.064025 | 0.0 | 0.57 Output | 3.9353e-05 | 3.9353e-05 | 3.9353e-05 | 0.0 | 0.00 Modify | 0.072129 | 0.072129 | 0.072129 | 0.0 | 0.64 Other | | 0.02009 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79214e+06 ave 2.79214e+06 max 2.79214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792144 Ave neighs/atom = 1396.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15112456014, Press = 120.332959991205 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 766000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 766000 -64990.523 -64990.523 -65056.62 -65056.62 255.80217 255.80217 51927.749 51927.749 2238.6147 2238.6147 767000 -64988.56 -64988.56 -65055.726 -65055.726 259.93946 259.93946 51927.294 51927.294 2709.3426 2709.3426 Loop time of 11.2016 on 1 procs for 1000 steps with 2000 atoms Performance: 7.713 ns/day, 3.112 hours/ns, 89.273 timesteps/s, 178.547 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.049 | 11.049 | 11.049 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061506 | 0.061506 | 0.061506 | 0.0 | 0.55 Output | 3.7761e-05 | 3.7761e-05 | 3.7761e-05 | 0.0 | 0.00 Modify | 0.07163 | 0.07163 | 0.07163 | 0.0 | 0.64 Other | | 0.01937 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79322e+06 ave 2.79322e+06 max 2.79322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793224 Ave neighs/atom = 1396.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151468842667, Press = 117.836966697473 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 767000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 767000 -64988.56 -64988.56 -65055.726 -65055.726 259.93946 259.93946 51927.294 51927.294 2709.3426 2709.3426 768000 -64992.735 -64992.735 -65057.074 -65057.074 248.9949 248.9949 51919.301 51919.301 4703.7146 4703.7146 Loop time of 11.2935 on 1 procs for 1000 steps with 2000 atoms Performance: 7.650 ns/day, 3.137 hours/ns, 88.546 timesteps/s, 177.093 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.141 | 11.141 | 11.141 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06226 | 0.06226 | 0.06226 | 0.0 | 0.55 Output | 0.00010472 | 0.00010472 | 0.00010472 | 0.0 | 0.00 Modify | 0.071126 | 0.071126 | 0.071126 | 0.0 | 0.63 Other | | 0.0193 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16562 ave 16562 max 16562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793316 Ave neighs/atom = 1396.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150965528787, Press = 113.096800711231 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 768000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 768000 -64992.735 -64992.735 -65057.074 -65057.074 248.9949 248.9949 51919.301 51919.301 4703.7146 4703.7146 769000 -64993.797 -64993.797 -65059.614 -65059.614 254.71651 254.71651 51907.315 51907.315 8415.7391 8415.7391 Loop time of 11.1866 on 1 procs for 1000 steps with 2000 atoms Performance: 7.724 ns/day, 3.107 hours/ns, 89.392 timesteps/s, 178.785 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.035 | 11.035 | 11.035 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061451 | 0.061451 | 0.061451 | 0.0 | 0.55 Output | 3.176e-05 | 3.176e-05 | 3.176e-05 | 0.0 | 0.00 Modify | 0.07057 | 0.07057 | 0.07057 | 0.0 | 0.63 Other | | 0.01915 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79349e+06 ave 2.79349e+06 max 2.79349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793488 Ave neighs/atom = 1396.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150772587425, Press = 110.159879671576 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 769000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 769000 -64993.797 -64993.797 -65059.614 -65059.614 254.71651 254.71651 51907.315 51907.315 8415.7391 8415.7391 770000 -64991.209 -64991.209 -65059.814 -65059.814 265.50842 265.50842 51882.826 51882.826 15938.785 15938.785 Loop time of 11.106 on 1 procs for 1000 steps with 2000 atoms Performance: 7.780 ns/day, 3.085 hours/ns, 90.042 timesteps/s, 180.084 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.962 | 10.962 | 10.962 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057894 | 0.057894 | 0.057894 | 0.0 | 0.52 Output | 4.9924e-05 | 4.9924e-05 | 4.9924e-05 | 0.0 | 0.00 Modify | 0.069097 | 0.069097 | 0.069097 | 0.0 | 0.62 Other | | 0.01676 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79382e+06 ave 2.79382e+06 max 2.79382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793818 Ave neighs/atom = 1396.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150662974764, Press = 114.974341027865 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 770000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 770000 -64991.209 -64991.209 -65059.814 -65059.814 265.50842 265.50842 51882.826 51882.826 15938.785 15938.785 771000 -64990.132 -64990.132 -65056.114 -65056.114 255.35774 255.35774 51856.657 51856.657 24789.088 24789.088 Loop time of 11.1202 on 1 procs for 1000 steps with 2000 atoms Performance: 7.770 ns/day, 3.089 hours/ns, 89.927 timesteps/s, 179.853 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058871 | 0.058871 | 0.058871 | 0.0 | 0.53 Output | 3.9214e-05 | 3.9214e-05 | 3.9214e-05 | 0.0 | 0.00 Modify | 0.069388 | 0.069388 | 0.069388 | 0.0 | 0.62 Other | | 0.01727 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79534e+06 ave 2.79534e+06 max 2.79534e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795342 Ave neighs/atom = 1397.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15066325402, Press = 114.098678017058 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 771000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 771000 -64990.132 -64990.132 -65056.114 -65056.114 255.35774 255.35774 51856.657 51856.657 24789.088 24789.088 772000 -64991.896 -64991.896 -65056.945 -65056.945 251.74942 251.74942 51909.079 51909.079 7959.6444 7959.6444 Loop time of 11.1374 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.787 timesteps/s, 179.575 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.988 | 10.988 | 10.988 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060847 | 0.060847 | 0.060847 | 0.0 | 0.55 Output | 3.1378e-05 | 3.1378e-05 | 3.1378e-05 | 0.0 | 0.00 Modify | 0.070102 | 0.070102 | 0.070102 | 0.0 | 0.63 Other | | 0.0188 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79661e+06 ave 2.79661e+06 max 2.79661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796610 Ave neighs/atom = 1398.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150974266007, Press = 113.676655328104 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 772000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 772000 -64991.896 -64991.896 -65056.945 -65056.945 251.74942 251.74942 51909.079 51909.079 7959.6444 7959.6444 773000 -64991.977 -64991.977 -65057.57 -65057.57 253.85015 253.85015 51929.768 51929.768 1597.6613 1597.6613 Loop time of 11.1407 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.761 timesteps/s, 179.522 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063581 | 0.063581 | 0.063581 | 0.0 | 0.57 Output | 3.1399e-05 | 3.1399e-05 | 3.1399e-05 | 0.0 | 0.00 Modify | 0.071091 | 0.071091 | 0.071091 | 0.0 | 0.64 Other | | 0.02005 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79397e+06 ave 2.79397e+06 max 2.79397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793970 Ave neighs/atom = 1396.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151328020817, Press = 116.471127425689 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 773000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 773000 -64991.977 -64991.977 -65057.57 -65057.57 253.85015 253.85015 51929.768 51929.768 1597.6613 1597.6613 774000 -64991.901 -64991.901 -65056.636 -65056.636 250.53259 250.53259 51952.854 51952.854 -5580.188 -5580.188 Loop time of 11.4144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.609 timesteps/s, 175.218 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064018 | 0.064018 | 0.064018 | 0.0 | 0.56 Output | 3.7931e-05 | 3.7931e-05 | 3.7931e-05 | 0.0 | 0.00 Modify | 0.072163 | 0.072163 | 0.072163 | 0.0 | 0.63 Other | | 0.01981 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79302e+06 ave 2.79302e+06 max 2.79302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793022 Ave neighs/atom = 1396.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150863257214, Press = 114.04542811656 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 774000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 774000 -64991.901 -64991.901 -65056.636 -65056.636 250.53259 250.53259 51952.854 51952.854 -5580.188 -5580.188 775000 -64994.836 -64994.836 -65059.717 -65059.717 251.09611 251.09611 51951.49 51951.49 -5718.4235 -5718.4235 Loop time of 11.1225 on 1 procs for 1000 steps with 2000 atoms Performance: 7.768 ns/day, 3.090 hours/ns, 89.907 timesteps/s, 179.815 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062438 | 0.062438 | 0.062438 | 0.0 | 0.56 Output | 3.9033e-05 | 3.9033e-05 | 3.9033e-05 | 0.0 | 0.00 Modify | 0.071039 | 0.071039 | 0.071039 | 0.0 | 0.64 Other | | 0.0196 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79171e+06 ave 2.79171e+06 max 2.79171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791710 Ave neighs/atom = 1395.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151146389546, Press = 115.438055809257 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 775000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 775000 -64994.836 -64994.836 -65059.717 -65059.717 251.09611 251.09611 51951.49 51951.49 -5718.4235 -5718.4235 776000 -64993.288 -64993.288 -65057.68 -65057.68 249.20598 249.20598 51969.354 51969.354 -10748.875 -10748.875 Loop time of 11.5975 on 1 procs for 1000 steps with 2000 atoms Performance: 7.450 ns/day, 3.222 hours/ns, 86.225 timesteps/s, 172.450 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.437 | 11.437 | 11.437 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064036 | 0.064036 | 0.064036 | 0.0 | 0.55 Output | 0.00021614 | 0.00021614 | 0.00021614 | 0.0 | 0.00 Modify | 0.07534 | 0.07534 | 0.07534 | 0.0 | 0.65 Other | | 0.02089 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79207e+06 ave 2.79207e+06 max 2.79207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792068 Ave neighs/atom = 1396.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151336605958, Press = 111.084859826212 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 776000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 776000 -64993.288 -64993.288 -65057.68 -65057.68 249.20598 249.20598 51969.354 51969.354 -10748.875 -10748.875 777000 -64990.853 -64990.853 -65058.062 -65058.062 260.10857 260.10857 51951.613 51951.613 -5401.9962 -5401.9962 Loop time of 11.1615 on 1 procs for 1000 steps with 2000 atoms Performance: 7.741 ns/day, 3.100 hours/ns, 89.593 timesteps/s, 179.187 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.014 | 11.014 | 11.014 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059557 | 0.059557 | 0.059557 | 0.0 | 0.53 Output | 4.1247e-05 | 4.1247e-05 | 4.1247e-05 | 0.0 | 0.00 Modify | 0.07075 | 0.07075 | 0.07075 | 0.0 | 0.63 Other | | 0.01753 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79129e+06 ave 2.79129e+06 max 2.79129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791294 Ave neighs/atom = 1395.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151741842072, Press = 112.65549021826 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 777000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 777000 -64990.853 -64990.853 -65058.062 -65058.062 260.10857 260.10857 51951.613 51951.613 -5401.9962 -5401.9962 778000 -64992.042 -64992.042 -65057.164 -65057.164 252.03134 252.03134 51941.134 51941.134 -1992.6236 -1992.6236 Loop time of 11.1309 on 1 procs for 1000 steps with 2000 atoms Performance: 7.762 ns/day, 3.092 hours/ns, 89.840 timesteps/s, 179.680 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057686 | 0.057686 | 0.057686 | 0.0 | 0.52 Output | 3.6539e-05 | 3.6539e-05 | 3.6539e-05 | 0.0 | 0.00 Modify | 0.070087 | 0.070087 | 0.070087 | 0.0 | 0.63 Other | | 0.0169 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79199e+06 ave 2.79199e+06 max 2.79199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791994 Ave neighs/atom = 1395.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151095548688, Press = 116.552962920381 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 778000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 778000 -64992.042 -64992.042 -65057.164 -65057.164 252.03134 252.03134 51941.134 51941.134 -1992.6236 -1992.6236 779000 -64993.267 -64993.267 -65057.913 -65057.913 250.18597 250.18597 51962.203 51962.203 -8635.2423 -8635.2423 Loop time of 11.1513 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.676 timesteps/s, 179.352 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057985 | 0.057985 | 0.057985 | 0.0 | 0.52 Output | 3.8272e-05 | 3.8272e-05 | 3.8272e-05 | 0.0 | 0.00 Modify | 0.069156 | 0.069156 | 0.069156 | 0.0 | 0.62 Other | | 0.01654 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79252e+06 ave 2.79252e+06 max 2.79252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792522 Ave neighs/atom = 1396.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150995536774, Press = 120.00232602427 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 779000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 779000 -64993.267 -64993.267 -65057.913 -65057.913 250.18597 250.18597 51962.203 51962.203 -8635.2423 -8635.2423 780000 -64994.592 -64994.592 -65060.111 -65060.111 253.56704 253.56704 51953.035 51953.035 -6349.6269 -6349.6269 Loop time of 11.1536 on 1 procs for 1000 steps with 2000 atoms Performance: 7.746 ns/day, 3.098 hours/ns, 89.657 timesteps/s, 179.315 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11 | 11 | 11 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063163 | 0.063163 | 0.063163 | 0.0 | 0.57 Output | 3.6869e-05 | 3.6869e-05 | 3.6869e-05 | 0.0 | 0.00 Modify | 0.071263 | 0.071263 | 0.071263 | 0.0 | 0.64 Other | | 0.01959 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79144e+06 ave 2.79144e+06 max 2.79144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791438 Ave neighs/atom = 1395.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151758407722, Press = 119.987088375166 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 780000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 780000 -64994.592 -64994.592 -65060.111 -65060.111 253.56704 253.56704 51953.035 51953.035 -6349.6269 -6349.6269 781000 -64992.554 -64992.554 -65056.712 -65056.712 248.29584 248.29584 51930.415 51930.415 1262.2216 1262.2216 Loop time of 11.1764 on 1 procs for 1000 steps with 2000 atoms Performance: 7.731 ns/day, 3.105 hours/ns, 89.474 timesteps/s, 178.949 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062629 | 0.062629 | 0.062629 | 0.0 | 0.56 Output | 6.5783e-05 | 6.5783e-05 | 6.5783e-05 | 0.0 | 0.00 Modify | 0.071202 | 0.071202 | 0.071202 | 0.0 | 0.64 Other | | 0.01979 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79188e+06 ave 2.79188e+06 max 2.79188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791878 Ave neighs/atom = 1395.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15203513382, Press = 117.205165287966 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 781000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 781000 -64992.554 -64992.554 -65056.712 -65056.712 248.29584 248.29584 51930.415 51930.415 1262.2216 1262.2216 782000 -64992.313 -64992.313 -65056.503 -65056.503 248.41978 248.41978 51916.091 51916.091 6196.7096 6196.7096 Loop time of 11.1556 on 1 procs for 1000 steps with 2000 atoms Performance: 7.745 ns/day, 3.099 hours/ns, 89.641 timesteps/s, 179.283 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.003 | 11.003 | 11.003 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062066 | 0.062066 | 0.062066 | 0.0 | 0.56 Output | 3.6859e-05 | 3.6859e-05 | 3.6859e-05 | 0.0 | 0.00 Modify | 0.07124 | 0.07124 | 0.07124 | 0.0 | 0.64 Other | | 0.01914 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79307e+06 ave 2.79307e+06 max 2.79307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793068 Ave neighs/atom = 1396.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15203646555, Press = 117.633613091099 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 782000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 782000 -64992.313 -64992.313 -65056.503 -65056.503 248.41978 248.41978 51916.091 51916.091 6196.7096 6196.7096 783000 -64991.384 -64991.384 -65057.003 -65057.003 253.95186 253.95186 51869.43 51869.43 20289.129 20289.129 Loop time of 11.1031 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.065 timesteps/s, 180.130 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059991 | 0.059991 | 0.059991 | 0.0 | 0.54 Output | 3.8412e-05 | 3.8412e-05 | 3.8412e-05 | 0.0 | 0.00 Modify | 0.069705 | 0.069705 | 0.069705 | 0.0 | 0.63 Other | | 0.01811 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7939e+06 ave 2.7939e+06 max 2.7939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793898 Ave neighs/atom = 1396.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151746555413, Press = 118.780933540557 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 783000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 783000 -64991.384 -64991.384 -65057.003 -65057.003 253.95186 253.95186 51869.43 51869.43 20289.129 20289.129 784000 -64992.131 -64992.131 -65058.146 -65058.146 255.48368 255.48368 51899.39 51899.39 10770.525 10770.525 Loop time of 11.0783 on 1 procs for 1000 steps with 2000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.267 timesteps/s, 180.533 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056652 | 0.056652 | 0.056652 | 0.0 | 0.51 Output | 3.2812e-05 | 3.2812e-05 | 3.2812e-05 | 0.0 | 0.00 Modify | 0.067867 | 0.067867 | 0.067867 | 0.0 | 0.61 Other | | 0.01541 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79609e+06 ave 2.79609e+06 max 2.79609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796088 Ave neighs/atom = 1398.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151478649498, Press = 115.614617335083 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 784000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 784000 -64992.131 -64992.131 -65058.146 -65058.146 255.48368 255.48368 51899.39 51899.39 10770.525 10770.525 785000 -64991.95 -64991.95 -65057.457 -65057.457 253.52225 253.52225 51881.182 51881.182 16846.028 16846.028 Loop time of 11.1018 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.075 timesteps/s, 180.150 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057754 | 0.057754 | 0.057754 | 0.0 | 0.52 Output | 7.7365e-05 | 7.7365e-05 | 7.7365e-05 | 0.0 | 0.00 Modify | 0.069284 | 0.069284 | 0.069284 | 0.0 | 0.62 Other | | 0.01662 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79445e+06 ave 2.79445e+06 max 2.79445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794452 Ave neighs/atom = 1397.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151836473074, Press = 120.146056685754 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 785000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 785000 -64991.95 -64991.95 -65057.457 -65057.457 253.52225 253.52225 51881.182 51881.182 16846.028 16846.028 786000 -64990.125 -64990.125 -65055.543 -65055.543 253.17402 253.17402 51914.221 51914.221 6445.6147 6445.6147 Loop time of 11.1018 on 1 procs for 1000 steps with 2000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.076 timesteps/s, 180.151 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057773 | 0.057773 | 0.057773 | 0.0 | 0.52 Output | 7.2817e-05 | 7.2817e-05 | 7.2817e-05 | 0.0 | 0.00 Modify | 0.068876 | 0.068876 | 0.068876 | 0.0 | 0.62 Other | | 0.01634 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79562e+06 ave 2.79562e+06 max 2.79562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795616 Ave neighs/atom = 1397.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151774635518, Press = 123.078345468822 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 786000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 786000 -64990.125 -64990.125 -65055.543 -65055.543 253.17402 253.17402 51914.221 51914.221 6445.6147 6445.6147 787000 -64995.209 -64995.209 -65058.635 -65058.635 245.46399 245.46399 51922.672 51922.672 3496.6138 3496.6138 Loop time of 11.0776 on 1 procs for 1000 steps with 2000 atoms Performance: 7.800 ns/day, 3.077 hours/ns, 90.272 timesteps/s, 180.545 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.934 | 10.934 | 10.934 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058031 | 0.058031 | 0.058031 | 0.0 | 0.52 Output | 3.9904e-05 | 3.9904e-05 | 3.9904e-05 | 0.0 | 0.00 Modify | 0.068519 | 0.068519 | 0.068519 | 0.0 | 0.62 Other | | 0.01694 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79377e+06 ave 2.79377e+06 max 2.79377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793772 Ave neighs/atom = 1396.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151590094073, Press = 126.515725293436 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 787000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 787000 -64995.209 -64995.209 -65058.635 -65058.635 245.46399 245.46399 51922.672 51922.672 3496.6138 3496.6138 788000 -64990.32 -64990.32 -65056.197 -65056.197 254.95033 254.95033 51932.228 51932.228 901.85225 901.85225 Loop time of 11.0528 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.475 timesteps/s, 180.950 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.911 | 10.911 | 10.911 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05692 | 0.05692 | 0.05692 | 0.0 | 0.51 Output | 3.9284e-05 | 3.9284e-05 | 3.9284e-05 | 0.0 | 0.00 Modify | 0.068395 | 0.068395 | 0.068395 | 0.0 | 0.62 Other | | 0.01643 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79344e+06 ave 2.79344e+06 max 2.79344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793444 Ave neighs/atom = 1396.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151394159813, Press = 121.829176734968 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 788000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 788000 -64990.32 -64990.32 -65056.197 -65056.197 254.95033 254.95033 51932.228 51932.228 901.85225 901.85225 789000 -64993.77 -64993.77 -65058.214 -65058.214 249.40446 249.40446 51943.078 51943.078 -2788.0971 -2788.0971 Loop time of 11.0619 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.400 timesteps/s, 180.801 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059024 | 0.059024 | 0.059024 | 0.0 | 0.53 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.069239 | 0.069239 | 0.069239 | 0.0 | 0.63 Other | | 0.01778 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79296e+06 ave 2.79296e+06 max 2.79296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792960 Ave neighs/atom = 1396.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151257555597, Press = 119.384305280471 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 789000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 789000 -64993.77 -64993.77 -65058.214 -65058.214 249.40446 249.40446 51943.078 51943.078 -2788.0971 -2788.0971 790000 -64988.268 -64988.268 -65055.643 -65055.643 260.74772 260.74772 51972.628 51972.628 -11461.795 -11461.795 Loop time of 11.1838 on 1 procs for 1000 steps with 2000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.415 timesteps/s, 178.830 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.033 | 11.033 | 11.033 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06151 | 0.06151 | 0.06151 | 0.0 | 0.55 Output | 3.9153e-05 | 3.9153e-05 | 3.9153e-05 | 0.0 | 0.00 Modify | 0.070639 | 0.070639 | 0.070639 | 0.0 | 0.63 Other | | 0.01886 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79237e+06 ave 2.79237e+06 max 2.79237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792368 Ave neighs/atom = 1396.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150934371603, Press = 116.313436793814 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 790000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 790000 -64988.268 -64988.268 -65055.643 -65055.643 260.74772 260.74772 51972.628 51972.628 -11461.795 -11461.795 791000 -64994.155 -64994.155 -65059.43 -65059.43 252.61977 252.61977 51956.002 51956.002 -7114.5586 -7114.5586 Loop time of 11.0992 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.097 timesteps/s, 180.194 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.949 | 10.949 | 10.949 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06153 | 0.06153 | 0.06153 | 0.0 | 0.55 Output | 4.0956e-05 | 4.0956e-05 | 4.0956e-05 | 0.0 | 0.00 Modify | 0.070112 | 0.070112 | 0.070112 | 0.0 | 0.63 Other | | 0.01892 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79087e+06 ave 2.79087e+06 max 2.79087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790868 Ave neighs/atom = 1395.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150441587601, Press = 116.764827800373 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 791000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 791000 -64994.155 -64994.155 -65059.43 -65059.43 252.61977 252.61977 51956.002 51956.002 -7114.5586 -7114.5586 792000 -64993.298 -64993.298 -65058.43 -65058.43 252.06651 252.06651 51983.748 51983.748 -15422.13 -15422.13 Loop time of 11.0995 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.094 timesteps/s, 180.189 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05917 | 0.05917 | 0.05917 | 0.0 | 0.53 Output | 6.0733e-05 | 6.0733e-05 | 6.0733e-05 | 0.0 | 0.00 Modify | 0.069365 | 0.069365 | 0.069365 | 0.0 | 0.62 Other | | 0.01787 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79159e+06 ave 2.79159e+06 max 2.79159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791590 Ave neighs/atom = 1395.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150379657006, Press = 113.227342071533 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 792000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 792000 -64993.298 -64993.298 -65058.43 -65058.43 252.06651 252.06651 51983.748 51983.748 -15422.13 -15422.13 793000 -64990.061 -64990.061 -65057.549 -65057.549 261.18326 261.18326 51968.871 51968.871 -10770.776 -10770.776 Loop time of 11.0581 on 1 procs for 1000 steps with 2000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.431 timesteps/s, 180.863 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057744 | 0.057744 | 0.057744 | 0.0 | 0.52 Output | 3.6318e-05 | 3.6318e-05 | 3.6318e-05 | 0.0 | 0.00 Modify | 0.069172 | 0.069172 | 0.069172 | 0.0 | 0.63 Other | | 0.01686 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79039e+06 ave 2.79039e+06 max 2.79039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790392 Ave neighs/atom = 1395.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14965637433, Press = 113.963159425536 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 793000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 793000 -64990.061 -64990.061 -65057.549 -65057.549 261.18326 261.18326 51968.871 51968.871 -10770.776 -10770.776 794000 -64991.482 -64991.482 -65055.469 -65055.469 247.63625 247.63625 51962.304 51962.304 -8332.3242 -8332.3242 Loop time of 11.0746 on 1 procs for 1000 steps with 2000 atoms Performance: 7.802 ns/day, 3.076 hours/ns, 90.297 timesteps/s, 180.593 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.931 | 10.931 | 10.931 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057835 | 0.057835 | 0.057835 | 0.0 | 0.52 Output | 3.6067e-05 | 3.6067e-05 | 3.6067e-05 | 0.0 | 0.00 Modify | 0.0686 | 0.0686 | 0.0686 | 0.0 | 0.62 Other | | 0.01673 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79135e+06 ave 2.79135e+06 max 2.79135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791346 Ave neighs/atom = 1395.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150209530553, Press = 109.255419369845 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 794000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 794000 -64991.482 -64991.482 -65055.469 -65055.469 247.63625 247.63625 51962.304 51962.304 -8332.3242 -8332.3242 795000 -64992.738 -64992.738 -65057.334 -65057.334 249.9932 249.9932 51942.937 51942.937 -2549.1973 -2549.1973 Loop time of 11.0672 on 1 procs for 1000 steps with 2000 atoms Performance: 7.807 ns/day, 3.074 hours/ns, 90.357 timesteps/s, 180.714 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057757 | 0.057757 | 0.057757 | 0.0 | 0.52 Output | 3.7129e-05 | 3.7129e-05 | 3.7129e-05 | 0.0 | 0.00 Modify | 0.068367 | 0.068367 | 0.068367 | 0.0 | 0.62 Other | | 0.01648 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79147e+06 ave 2.79147e+06 max 2.79147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791468 Ave neighs/atom = 1395.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150688660447, Press = 104.30613502061 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 795000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 795000 -64992.738 -64992.738 -65057.334 -65057.334 249.9932 249.9932 51942.937 51942.937 -2549.1973 -2549.1973 796000 -64989.285 -64989.285 -65055.325 -65055.325 255.5823 255.5823 51935.854 51935.854 95.17565 95.17565 Loop time of 11.1143 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.974 timesteps/s, 179.948 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.962 | 10.962 | 10.962 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.56 Output | 3.8923e-05 | 3.8923e-05 | 3.8923e-05 | 0.0 | 0.00 Modify | 0.070616 | 0.070616 | 0.070616 | 0.0 | 0.64 Other | | 0.01928 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79221e+06 ave 2.79221e+06 max 2.79221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792206 Ave neighs/atom = 1396.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150658600394, Press = 108.215613793602 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 796000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 796000 -64989.285 -64989.285 -65055.325 -65055.325 255.5823 255.5823 51935.854 51935.854 95.17565 95.17565 797000 -64995.55 -64995.55 -65061.423 -65061.423 254.93373 254.93373 51906.68 51906.68 8049.3338 8049.3338 Loop time of 11.0987 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.100 timesteps/s, 180.201 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061506 | 0.061506 | 0.061506 | 0.0 | 0.55 Output | 5.1296e-05 | 5.1296e-05 | 5.1296e-05 | 0.0 | 0.00 Modify | 0.070175 | 0.070175 | 0.070175 | 0.0 | 0.63 Other | | 0.01918 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79287e+06 ave 2.79287e+06 max 2.79287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792870 Ave neighs/atom = 1396.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151015551919, Press = 108.55067076654 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 797000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 797000 -64995.55 -64995.55 -65061.423 -65061.423 254.93373 254.93373 51906.68 51906.68 8049.3338 8049.3338 798000 -64989.806 -64989.806 -65056.027 -65056.027 256.28154 256.28154 51883.732 51883.732 16112.789 16112.789 Loop time of 11.1093 on 1 procs for 1000 steps with 2000 atoms Performance: 7.777 ns/day, 3.086 hours/ns, 90.015 timesteps/s, 180.029 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.56 Output | 3.7751e-05 | 3.7751e-05 | 3.7751e-05 | 0.0 | 0.00 Modify | 0.070328 | 0.070328 | 0.070328 | 0.0 | 0.63 Other | | 0.01903 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7939e+06 ave 2.7939e+06 max 2.7939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793904 Ave neighs/atom = 1396.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151042791346, Press = 114.283697073379 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 798000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 798000 -64989.806 -64989.806 -65056.027 -65056.027 256.28154 256.28154 51883.732 51883.732 16112.789 16112.789 799000 -64989.995 -64989.995 -65056.756 -65056.756 258.3723 258.3723 51913.432 51913.432 6927.9385 6927.9385 Loop time of 11.1275 on 1 procs for 1000 steps with 2000 atoms Performance: 7.765 ns/day, 3.091 hours/ns, 89.867 timesteps/s, 179.735 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061299 | 0.061299 | 0.061299 | 0.0 | 0.55 Output | 4.0346e-05 | 4.0346e-05 | 4.0346e-05 | 0.0 | 0.00 Modify | 0.070538 | 0.070538 | 0.070538 | 0.0 | 0.63 Other | | 0.01919 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79525e+06 ave 2.79525e+06 max 2.79525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795254 Ave neighs/atom = 1397.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151352389626, Press = 114.246913175685 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 799000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 799000 -64989.995 -64989.995 -65056.756 -65056.756 258.3723 258.3723 51913.432 51913.432 6927.9385 6927.9385 800000 -64993.434 -64993.434 -65056.997 -65056.997 245.99563 245.99563 51864.676 51864.676 22128.163 22128.163 Loop time of 11.0702 on 1 procs for 1000 steps with 2000 atoms Performance: 7.805 ns/day, 3.075 hours/ns, 90.333 timesteps/s, 180.666 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.924 | 10.924 | 10.924 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059036 | 0.059036 | 0.059036 | 0.0 | 0.53 Output | 3.3904e-05 | 3.3904e-05 | 3.3904e-05 | 0.0 | 0.00 Modify | 0.068903 | 0.068903 | 0.068903 | 0.0 | 0.62 Other | | 0.01783 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79374e+06 ave 2.79374e+06 max 2.79374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793736 Ave neighs/atom = 1396.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152056512215, Press = 116.211861743382 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 800000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 800000 -64993.434 -64993.434 -65056.997 -65056.997 245.99563 245.99563 51864.676 51864.676 22128.163 22128.163 801000 -64993.448 -64993.448 -65058.7 -65058.7 252.5285 252.5285 51900.826 51900.826 10495.315 10495.315 Loop time of 11.0999 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.091 timesteps/s, 180.182 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.952 | 10.952 | 10.952 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059949 | 0.059949 | 0.059949 | 0.0 | 0.54 Output | 3.6308e-05 | 3.6308e-05 | 3.6308e-05 | 0.0 | 0.00 Modify | 0.069592 | 0.069592 | 0.069592 | 0.0 | 0.63 Other | | 0.01812 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79629e+06 ave 2.79629e+06 max 2.79629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796288 Ave neighs/atom = 1398.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151794282191, Press = 119.070253805426 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 801000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 801000 -64993.448 -64993.448 -65058.7 -65058.7 252.5285 252.5285 51900.826 51900.826 10495.315 10495.315 802000 -64991.635 -64991.635 -65056.212 -65056.212 249.91924 249.91924 51914.057 51914.057 6809.5972 6809.5972 Loop time of 11.059 on 1 procs for 1000 steps with 2000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.424 timesteps/s, 180.848 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.915 | 10.915 | 10.915 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058727 | 0.058727 | 0.058727 | 0.0 | 0.53 Output | 8.4187e-05 | 8.4187e-05 | 8.4187e-05 | 0.0 | 0.00 Modify | 0.068041 | 0.068041 | 0.068041 | 0.0 | 0.62 Other | | 0.01696 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79439e+06 ave 2.79439e+06 max 2.79439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794388 Ave neighs/atom = 1397.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152344644177, Press = 120.708566037193 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 802000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 802000 -64991.635 -64991.635 -65056.212 -65056.212 249.91924 249.91924 51914.057 51914.057 6809.5972 6809.5972 803000 -64992.016 -64992.016 -65058.151 -65058.151 255.94564 255.94564 51929.771 51929.771 1561.1308 1561.1308 Loop time of 11.0761 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.077 hours/ns, 90.284 timesteps/s, 180.569 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.931 | 10.931 | 10.931 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059205 | 0.059205 | 0.059205 | 0.0 | 0.53 Output | 3.6969e-05 | 3.6969e-05 | 3.6969e-05 | 0.0 | 0.00 Modify | 0.068753 | 0.068753 | 0.068753 | 0.0 | 0.62 Other | | 0.01743 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79369e+06 ave 2.79369e+06 max 2.79369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793690 Ave neighs/atom = 1396.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153400933506, Press = 122.269636265373 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 803000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 803000 -64992.016 -64992.016 -65058.151 -65058.151 255.94564 255.94564 51929.771 51929.771 1561.1308 1561.1308 804000 -64991.401 -64991.401 -65056.917 -65056.917 253.55401 253.55401 51947.095 51947.095 -3600.2491 -3600.2491 Loop time of 11.0942 on 1 procs for 1000 steps with 2000 atoms Performance: 7.788 ns/day, 3.082 hours/ns, 90.137 timesteps/s, 180.274 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.947 | 10.947 | 10.947 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059867 | 0.059867 | 0.059867 | 0.0 | 0.54 Output | 3.8121e-05 | 3.8121e-05 | 3.8121e-05 | 0.0 | 0.00 Modify | 0.069624 | 0.069624 | 0.069624 | 0.0 | 0.63 Other | | 0.01798 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79341e+06 ave 2.79341e+06 max 2.79341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793412 Ave neighs/atom = 1396.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153271528538, Press = 120.935194411749 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 804000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 804000 -64991.401 -64991.401 -65056.917 -65056.917 253.55401 253.55401 51947.095 51947.095 -3600.2491 -3600.2491 805000 -64989.882 -64989.882 -65055.1 -65055.1 252.39672 252.39672 51957.388 51957.388 -6928.4726 -6928.4726 Loop time of 11.0785 on 1 procs for 1000 steps with 2000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.265 timesteps/s, 180.530 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059378 | 0.059378 | 0.059378 | 0.0 | 0.54 Output | 3.2531e-05 | 3.2531e-05 | 3.2531e-05 | 0.0 | 0.00 Modify | 0.068845 | 0.068845 | 0.068845 | 0.0 | 0.62 Other | | 0.01758 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79202e+06 ave 2.79202e+06 max 2.79202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792024 Ave neighs/atom = 1396.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153484509882, Press = 115.979572005653 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 805000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 805000 -64989.882 -64989.882 -65055.1 -65055.1 252.39672 252.39672 51957.388 51957.388 -6928.4726 -6928.4726 806000 -64990.841 -64990.841 -65058.306 -65058.306 261.09686 261.09686 51981.06 51981.06 -14681.29 -14681.29 Loop time of 11.0919 on 1 procs for 1000 steps with 2000 atoms Performance: 7.789 ns/day, 3.081 hours/ns, 90.156 timesteps/s, 180.312 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060686 | 0.060686 | 0.060686 | 0.0 | 0.55 Output | 3.4164e-05 | 3.4164e-05 | 3.4164e-05 | 0.0 | 0.00 Modify | 0.069373 | 0.069373 | 0.069373 | 0.0 | 0.63 Other | | 0.01799 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79174e+06 ave 2.79174e+06 max 2.79174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791736 Ave neighs/atom = 1395.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15374065571, Press = 111.295708266216 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 806000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 806000 -64990.841 -64990.841 -65058.306 -65058.306 261.09686 261.09686 51981.06 51981.06 -14681.29 -14681.29 807000 -64990.628 -64990.628 -65056.537 -65056.537 255.07388 255.07388 51957.014 51957.014 -6886.6252 -6886.6252 Loop time of 11.0858 on 1 procs for 1000 steps with 2000 atoms Performance: 7.794 ns/day, 3.079 hours/ns, 90.206 timesteps/s, 180.412 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059952 | 0.059952 | 0.059952 | 0.0 | 0.54 Output | 3.1068e-05 | 3.1068e-05 | 3.1068e-05 | 0.0 | 0.00 Modify | 0.068988 | 0.068988 | 0.068988 | 0.0 | 0.62 Other | | 0.01768 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7906e+06 ave 2.7906e+06 max 2.7906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790598 Ave neighs/atom = 1395.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153946995284, Press = 109.045589041185 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 807000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 807000 -64990.628 -64990.628 -65056.537 -65056.537 255.07388 255.07388 51957.014 51957.014 -6886.6252 -6886.6252 808000 -64993.385 -64993.385 -65056.742 -65056.742 245.1973 245.1973 52017.529 52017.529 -25810.531 -25810.531 Loop time of 11.0948 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.132 timesteps/s, 180.265 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059908 | 0.059908 | 0.059908 | 0.0 | 0.54 Output | 3.1308e-05 | 3.1308e-05 | 3.1308e-05 | 0.0 | 0.00 Modify | 0.069439 | 0.069439 | 0.069439 | 0.0 | 0.63 Other | | 0.01784 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79149e+06 ave 2.79149e+06 max 2.79149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791490 Ave neighs/atom = 1395.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153481600511, Press = 109.164662263824 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 808000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 808000 -64993.385 -64993.385 -65056.742 -65056.742 245.1973 245.1973 52017.529 52017.529 -25810.531 -25810.531 809000 -64990.79 -64990.79 -65055.985 -65055.985 252.31143 252.31143 52037.15 52037.15 -31676.097 -31676.097 Loop time of 11.0888 on 1 procs for 1000 steps with 2000 atoms Performance: 7.792 ns/day, 3.080 hours/ns, 90.181 timesteps/s, 180.362 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059397 | 0.059397 | 0.059397 | 0.0 | 0.54 Output | 3.6378e-05 | 3.6378e-05 | 3.6378e-05 | 0.0 | 0.00 Modify | 0.069517 | 0.069517 | 0.069517 | 0.0 | 0.63 Other | | 0.01776 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78873e+06 ave 2.78873e+06 max 2.78873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788728 Ave neighs/atom = 1394.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153478874971, Press = 108.888180021266 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 809000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 809000 -64990.79 -64990.79 -65055.985 -65055.985 252.31143 252.31143 52037.15 52037.15 -31676.097 -31676.097 810000 -64992.355 -64992.355 -65058.696 -65058.696 256.74566 256.74566 51968.976 51968.976 -10768.317 -10768.317 Loop time of 11.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.109 timesteps/s, 180.218 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060172 | 0.060172 | 0.060172 | 0.0 | 0.54 Output | 3.0497e-05 | 3.0497e-05 | 3.0497e-05 | 0.0 | 0.00 Modify | 0.069112 | 0.069112 | 0.069112 | 0.0 | 0.62 Other | | 0.01767 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78779e+06 ave 2.78779e+06 max 2.78779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2787794 Ave neighs/atom = 1393.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153282722957, Press = 108.427041478607 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 810000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 810000 -64992.355 -64992.355 -65058.696 -65058.696 256.74566 256.74566 51968.976 51968.976 -10768.317 -10768.317 811000 -64990.383 -64990.383 -65058.137 -65058.137 262.21816 262.21816 51940.407 51940.407 -1898.7803 -1898.7803 Loop time of 11.078 on 1 procs for 1000 steps with 2000 atoms Performance: 7.799 ns/day, 3.077 hours/ns, 90.269 timesteps/s, 180.539 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058938 | 0.058938 | 0.058938 | 0.0 | 0.53 Output | 4.6287e-05 | 4.6287e-05 | 4.6287e-05 | 0.0 | 0.00 Modify | 0.068937 | 0.068937 | 0.068937 | 0.0 | 0.62 Other | | 0.01747 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.791e+06 ave 2.791e+06 max 2.791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790998 Ave neighs/atom = 1395.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153451106433, Press = 107.260778685138 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 811000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 811000 -64990.383 -64990.383 -65058.137 -65058.137 262.21816 262.21816 51940.407 51940.407 -1898.7803 -1898.7803 812000 -64990.062 -64990.062 -65056.596 -65056.596 257.4923 257.4923 51923.076 51923.076 3779.6818 3779.6818 Loop time of 11.1016 on 1 procs for 1000 steps with 2000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.077 timesteps/s, 180.154 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063729 | 0.063729 | 0.063729 | 0.0 | 0.57 Output | 3.7119e-05 | 3.7119e-05 | 3.7119e-05 | 0.0 | 0.00 Modify | 0.070266 | 0.070266 | 0.070266 | 0.0 | 0.63 Other | | 0.01918 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79247e+06 ave 2.79247e+06 max 2.79247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792468 Ave neighs/atom = 1396.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154037185901, Press = 112.470002090813 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 812000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 812000 -64990.062 -64990.062 -65056.596 -65056.596 257.4923 257.4923 51923.076 51923.076 3779.6818 3779.6818 813000 -64995.005 -64995.005 -65057.263 -65057.263 240.94619 240.94619 51910.506 51910.506 7563.2285 7563.2285 Loop time of 11.193 on 1 procs for 1000 steps with 2000 atoms Performance: 7.719 ns/day, 3.109 hours/ns, 89.342 timesteps/s, 178.684 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.035 | 11.035 | 11.035 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065228 | 0.065228 | 0.065228 | 0.0 | 0.58 Output | 5.5203e-05 | 5.5203e-05 | 5.5203e-05 | 0.0 | 0.00 Modify | 0.072316 | 0.072316 | 0.072316 | 0.0 | 0.65 Other | | 0.02031 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79318e+06 ave 2.79318e+06 max 2.79318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793184 Ave neighs/atom = 1396.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154038891757, Press = 114.556225963717 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 813000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 813000 -64995.005 -64995.005 -65057.263 -65057.263 240.94619 240.94619 51910.506 51910.506 7563.2285 7563.2285 814000 -64989.51 -64989.51 -65056.311 -65056.311 258.52697 258.52697 51884.805 51884.805 15750.377 15750.377 Loop time of 11.1197 on 1 procs for 1000 steps with 2000 atoms Performance: 7.770 ns/day, 3.089 hours/ns, 89.931 timesteps/s, 179.861 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.965 | 10.965 | 10.965 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063349 | 0.063349 | 0.063349 | 0.0 | 0.57 Output | 3.8932e-05 | 3.8932e-05 | 3.8932e-05 | 0.0 | 0.00 Modify | 0.07109 | 0.07109 | 0.07109 | 0.0 | 0.64 Other | | 0.01974 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79404e+06 ave 2.79404e+06 max 2.79404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794044 Ave neighs/atom = 1397.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154212311646, Press = 115.7822976536 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 814000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 814000 -64989.51 -64989.51 -65056.311 -65056.311 258.52697 258.52697 51884.805 51884.805 15750.377 15750.377 815000 -64994.385 -64994.385 -65058.618 -65058.618 248.58736 248.58736 51919.95 51919.95 4419.2889 4419.2889 Loop time of 11.2914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.652 ns/day, 3.136 hours/ns, 88.563 timesteps/s, 177.127 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.133 | 11.133 | 11.133 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064811 | 0.064811 | 0.064811 | 0.0 | 0.57 Output | 3.9063e-05 | 3.9063e-05 | 3.9063e-05 | 0.0 | 0.00 Modify | 0.07346 | 0.07346 | 0.07346 | 0.0 | 0.65 Other | | 0.02039 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79519e+06 ave 2.79519e+06 max 2.79519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795194 Ave neighs/atom = 1397.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153889561882, Press = 116.355915772245 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 815000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 815000 -64994.385 -64994.385 -65058.618 -65058.618 248.58736 248.58736 51919.95 51919.95 4419.2889 4419.2889 816000 -64991.964 -64991.964 -65058.094 -65058.094 255.92783 255.92783 51916.219 51916.219 5855.4986 5855.4986 Loop time of 11.1342 on 1 procs for 1000 steps with 2000 atoms Performance: 7.760 ns/day, 3.093 hours/ns, 89.814 timesteps/s, 179.627 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061602 | 0.061602 | 0.061602 | 0.0 | 0.55 Output | 3.6038e-05 | 3.6038e-05 | 3.6038e-05 | 0.0 | 0.00 Modify | 0.070243 | 0.070243 | 0.070243 | 0.0 | 0.63 Other | | 0.0188 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79331e+06 ave 2.79331e+06 max 2.79331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793306 Ave neighs/atom = 1396.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15379600726, Press = 114.146039344828 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 816000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 816000 -64991.964 -64991.964 -65058.094 -65058.094 255.92783 255.92783 51916.219 51916.219 5855.4986 5855.4986 817000 -64990.579 -64990.579 -65058.562 -65058.562 263.0992 263.0992 51929.281 51929.281 1346.0682 1346.0682 Loop time of 11.1148 on 1 procs for 1000 steps with 2000 atoms Performance: 7.773 ns/day, 3.087 hours/ns, 89.970 timesteps/s, 179.941 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063987 | 0.063987 | 0.063987 | 0.0 | 0.58 Output | 3.8272e-05 | 3.8272e-05 | 3.8272e-05 | 0.0 | 0.00 Modify | 0.070716 | 0.070716 | 0.070716 | 0.0 | 0.64 Other | | 0.01961 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79396e+06 ave 2.79396e+06 max 2.79396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793956 Ave neighs/atom = 1396.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153744465457, Press = 108.878316952653 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 817000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 817000 -64990.579 -64990.579 -65058.562 -65058.562 263.0992 263.0992 51929.281 51929.281 1346.0682 1346.0682 818000 -64994.475 -64994.475 -65059.555 -65059.555 251.86358 251.86358 51927.872 51927.872 1839.9161 1839.9161 Loop time of 11.1201 on 1 procs for 1000 steps with 2000 atoms Performance: 7.770 ns/day, 3.089 hours/ns, 89.927 timesteps/s, 179.854 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059328 | 0.059328 | 0.059328 | 0.0 | 0.53 Output | 3.734e-05 | 3.734e-05 | 3.734e-05 | 0.0 | 0.00 Modify | 0.068906 | 0.068906 | 0.068906 | 0.0 | 0.62 Other | | 0.01769 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79288e+06 ave 2.79288e+06 max 2.79288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792876 Ave neighs/atom = 1396.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153397401506, Press = 105.719515506516 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 818000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 818000 -64994.475 -64994.475 -65059.555 -65059.555 251.86358 251.86358 51927.872 51927.872 1839.9161 1839.9161 819000 -64990.471 -64990.471 -65057.141 -65057.141 258.02205 258.02205 51948.389 51948.389 -4118.7989 -4118.7989 Loop time of 11.1356 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.802 timesteps/s, 179.604 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.987 | 10.987 | 10.987 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060129 | 0.060129 | 0.060129 | 0.0 | 0.54 Output | 5.0835e-05 | 5.0835e-05 | 5.0835e-05 | 0.0 | 0.00 Modify | 0.070193 | 0.070193 | 0.070193 | 0.0 | 0.63 Other | | 0.01776 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79313e+06 ave 2.79313e+06 max 2.79313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793128 Ave neighs/atom = 1396.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153358347217, Press = 103.585406114117 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 819000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 819000 -64990.471 -64990.471 -65057.141 -65057.141 258.02205 258.02205 51948.389 51948.389 -4118.7989 -4118.7989 820000 -64991.254 -64991.254 -65057.456 -65057.456 256.20803 256.20803 51952.271 51952.271 -5393.9404 -5393.9404 Loop time of 11.1083 on 1 procs for 1000 steps with 2000 atoms Performance: 7.778 ns/day, 3.086 hours/ns, 90.022 timesteps/s, 180.045 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058351 | 0.058351 | 0.058351 | 0.0 | 0.53 Output | 3.707e-05 | 3.707e-05 | 3.707e-05 | 0.0 | 0.00 Modify | 0.068899 | 0.068899 | 0.068899 | 0.0 | 0.62 Other | | 0.01734 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79223e+06 ave 2.79223e+06 max 2.79223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792232 Ave neighs/atom = 1396.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153684928347, Press = 104.834066083152 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 820000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 820000 -64991.254 -64991.254 -65057.456 -65057.456 256.20803 256.20803 51952.271 51952.271 -5393.9404 -5393.9404 821000 -64992.03 -64992.03 -65057.804 -65057.804 254.55165 254.55165 51942.515 51942.515 -2765.4485 -2765.4485 Loop time of 11.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.218 timesteps/s, 180.436 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059658 | 0.059658 | 0.059658 | 0.0 | 0.54 Output | 3.8443e-05 | 3.8443e-05 | 3.8443e-05 | 0.0 | 0.00 Modify | 0.068954 | 0.068954 | 0.068954 | 0.0 | 0.62 Other | | 0.01761 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79197e+06 ave 2.79197e+06 max 2.79197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791966 Ave neighs/atom = 1395.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15372855452, Press = 106.391739308017 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 821000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 821000 -64992.03 -64992.03 -65057.804 -65057.804 254.55165 254.55165 51942.515 51942.515 -2765.4485 -2765.4485 822000 -64992 -64992 -65056.487 -65056.487 249.57064 249.57064 52005.213 52005.213 -22042.491 -22042.491 Loop time of 11.2247 on 1 procs for 1000 steps with 2000 atoms Performance: 7.697 ns/day, 3.118 hours/ns, 89.089 timesteps/s, 178.178 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.075 | 11.075 | 11.075 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060805 | 0.060805 | 0.060805 | 0.0 | 0.54 Output | 3.7921e-05 | 3.7921e-05 | 3.7921e-05 | 0.0 | 0.00 Modify | 0.070838 | 0.070838 | 0.070838 | 0.0 | 0.63 Other | | 0.01852 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79259e+06 ave 2.79259e+06 max 2.79259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792588 Ave neighs/atom = 1396.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15388433563, Press = 106.263716071641 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 822000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 822000 -64992 -64992 -65056.487 -65056.487 249.57064 249.57064 52005.213 52005.213 -22042.491 -22042.491 823000 -64993.51 -64993.51 -65056.15 -65056.15 242.4262 242.4262 51977.884 51977.884 -13619.307 -13619.307 Loop time of 11.1358 on 1 procs for 1000 steps with 2000 atoms Performance: 7.759 ns/day, 3.093 hours/ns, 89.800 timesteps/s, 179.601 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061061 | 0.061061 | 0.061061 | 0.0 | 0.55 Output | 3.9043e-05 | 3.9043e-05 | 3.9043e-05 | 0.0 | 0.00 Modify | 0.070122 | 0.070122 | 0.070122 | 0.0 | 0.63 Other | | 0.01842 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78935e+06 ave 2.78935e+06 max 2.78935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789350 Ave neighs/atom = 1394.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153623491933, Press = 102.003841798238 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 823000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 823000 -64993.51 -64993.51 -65056.15 -65056.15 242.4262 242.4262 51977.884 51977.884 -13619.307 -13619.307 824000 -64993.228 -64993.228 -65059.034 -65059.034 254.67691 254.67691 51954.335 51954.335 -6630.506 -6630.506 Loop time of 11.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.738 ns/day, 3.101 hours/ns, 89.565 timesteps/s, 179.130 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.012 | 11.012 | 11.012 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062343 | 0.062343 | 0.062343 | 0.0 | 0.56 Output | 5.4031e-05 | 5.4031e-05 | 5.4031e-05 | 0.0 | 0.00 Modify | 0.071147 | 0.071147 | 0.071147 | 0.0 | 0.64 Other | | 0.01955 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79101e+06 ave 2.79101e+06 max 2.79101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791010 Ave neighs/atom = 1395.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153927346519, Press = 97.383421605241 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 824000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 824000 -64993.228 -64993.228 -65059.034 -65059.034 254.67691 254.67691 51954.335 51954.335 -6630.506 -6630.506 825000 -64989.677 -64989.677 -65056.849 -65056.849 259.96252 259.96252 51936.436 51936.436 -340.0682 -340.0682 Loop time of 11.1375 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.787 timesteps/s, 179.573 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062353 | 0.062353 | 0.062353 | 0.0 | 0.56 Output | 3.7631e-05 | 3.7631e-05 | 3.7631e-05 | 0.0 | 0.00 Modify | 0.070675 | 0.070675 | 0.070675 | 0.0 | 0.63 Other | | 0.01924 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79168e+06 ave 2.79168e+06 max 2.79168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791678 Ave neighs/atom = 1395.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154162364431, Press = 93.3759309409655 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 825000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 825000 -64989.677 -64989.677 -65056.849 -65056.849 259.96252 259.96252 51936.436 51936.436 -340.0682 -340.0682 826000 -64992.203 -64992.203 -65057.892 -65057.892 254.22269 254.22269 51919.704 51919.704 4489.8629 4489.8629 Loop time of 11.1612 on 1 procs for 1000 steps with 2000 atoms Performance: 7.741 ns/day, 3.100 hours/ns, 89.596 timesteps/s, 179.192 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11 | 11 | 11 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067159 | 0.067159 | 0.067159 | 0.0 | 0.60 Output | 3.8091e-05 | 3.8091e-05 | 3.8091e-05 | 0.0 | 0.00 Modify | 0.072506 | 0.072506 | 0.072506 | 0.0 | 0.65 Other | | 0.02136 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79256e+06 ave 2.79256e+06 max 2.79256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792562 Ave neighs/atom = 1396.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153919686162, Press = 94.4630924511922 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 826000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 826000 -64992.203 -64992.203 -65057.892 -65057.892 254.22269 254.22269 51919.704 51919.704 4489.8629 4489.8629 827000 -64994.286 -64994.286 -65057.405 -65057.405 244.27772 244.27772 51910.502 51910.502 7691.7434 7691.7434 Loop time of 11.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 7.706 ns/day, 3.114 hours/ns, 89.195 timesteps/s, 178.391 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.052 | 11.052 | 11.052 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066102 | 0.066102 | 0.066102 | 0.0 | 0.59 Output | 4.3561e-05 | 4.3561e-05 | 4.3561e-05 | 0.0 | 0.00 Modify | 0.072291 | 0.072291 | 0.072291 | 0.0 | 0.64 Other | | 0.02101 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79368e+06 ave 2.79368e+06 max 2.79368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793676 Ave neighs/atom = 1396.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153590638247, Press = 93.6228827409949 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 827000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 827000 -64994.286 -64994.286 -65057.405 -65057.405 244.27772 244.27772 51910.502 51910.502 7691.7434 7691.7434 828000 -64990.934 -64990.934 -65057.051 -65057.051 255.87854 255.87854 51897.888 51897.888 11626.575 11626.575 Loop time of 11.132 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.831 timesteps/s, 179.662 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063801 | 0.063801 | 0.063801 | 0.0 | 0.57 Output | 3.8162e-05 | 3.8162e-05 | 3.8162e-05 | 0.0 | 0.00 Modify | 0.070408 | 0.070408 | 0.070408 | 0.0 | 0.63 Other | | 0.01983 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79405e+06 ave 2.79405e+06 max 2.79405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794050 Ave neighs/atom = 1397.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15338897755, Press = 96.2298204009427 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 828000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 828000 -64990.934 -64990.934 -65057.051 -65057.051 255.87854 255.87854 51897.888 51897.888 11626.575 11626.575 829000 -64990.501 -64990.501 -65055.753 -65055.753 252.53183 252.53183 51908.658 51908.658 8413.1739 8413.1739 Loop time of 11.1077 on 1 procs for 1000 steps with 2000 atoms Performance: 7.778 ns/day, 3.085 hours/ns, 90.028 timesteps/s, 180.055 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062105 | 0.062105 | 0.062105 | 0.0 | 0.56 Output | 4.6116e-05 | 4.6116e-05 | 4.6116e-05 | 0.0 | 0.00 Modify | 0.070457 | 0.070457 | 0.070457 | 0.0 | 0.63 Other | | 0.01924 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7949e+06 ave 2.7949e+06 max 2.7949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794896 Ave neighs/atom = 1397.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153432155277, Press = 92.9939655881854 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 829000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 829000 -64990.501 -64990.501 -65055.753 -65055.753 252.53183 252.53183 51908.658 51908.658 8413.1739 8413.1739 830000 -64990.584 -64990.584 -65057.168 -65057.168 257.68532 257.68532 51887.904 51887.904 14768.574 14768.574 Loop time of 11.0984 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.103 timesteps/s, 180.206 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.949 | 10.949 | 10.949 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061024 | 0.061024 | 0.061024 | 0.0 | 0.55 Output | 3.8752e-05 | 3.8752e-05 | 3.8752e-05 | 0.0 | 0.00 Modify | 0.069692 | 0.069692 | 0.069692 | 0.0 | 0.63 Other | | 0.01867 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79415e+06 ave 2.79415e+06 max 2.79415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794154 Ave neighs/atom = 1397.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153241122061, Press = 95.3153161529384 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 830000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 830000 -64990.584 -64990.584 -65057.168 -65057.168 257.68532 257.68532 51887.904 51887.904 14768.574 14768.574 831000 -64989.237 -64989.237 -65057.483 -65057.483 264.1197 264.1197 51920.416 51920.416 4443.4759 4443.4759 Loop time of 11.1538 on 1 procs for 1000 steps with 2000 atoms Performance: 7.746 ns/day, 3.098 hours/ns, 89.655 timesteps/s, 179.310 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.993 | 10.993 | 10.993 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066801 | 0.066801 | 0.066801 | 0.0 | 0.60 Output | 3.9423e-05 | 3.9423e-05 | 3.9423e-05 | 0.0 | 0.00 Modify | 0.072181 | 0.072181 | 0.072181 | 0.0 | 0.65 Other | | 0.02132 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79496e+06 ave 2.79496e+06 max 2.79496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794960 Ave neighs/atom = 1397.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153239937663, Press = 100.318340063984 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 831000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 831000 -64989.237 -64989.237 -65057.483 -65057.483 264.1197 264.1197 51920.416 51920.416 4443.4759 4443.4759 832000 -64994.659 -64994.659 -65058.633 -65058.633 247.58881 247.58881 51925.857 51925.857 2565.6522 2565.6522 Loop time of 11.0963 on 1 procs for 1000 steps with 2000 atoms Performance: 7.786 ns/day, 3.082 hours/ns, 90.120 timesteps/s, 180.240 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.947 | 10.947 | 10.947 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060616 | 0.060616 | 0.060616 | 0.0 | 0.55 Output | 7.5491e-05 | 7.5491e-05 | 7.5491e-05 | 0.0 | 0.00 Modify | 0.069849 | 0.069849 | 0.069849 | 0.0 | 0.63 Other | | 0.01895 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7936e+06 ave 2.7936e+06 max 2.7936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793596 Ave neighs/atom = 1396.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153236727903, Press = 99.4277511995374 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 832000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 832000 -64994.659 -64994.659 -65058.633 -65058.633 247.58881 247.58881 51925.857 51925.857 2565.6522 2565.6522 833000 -64993.065 -64993.065 -65057.841 -65057.841 250.68725 250.68725 51950.541 51950.541 -4900.8861 -4900.8861 Loop time of 11.1337 on 1 procs for 1000 steps with 2000 atoms Performance: 7.760 ns/day, 3.093 hours/ns, 89.817 timesteps/s, 179.634 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062325 | 0.062325 | 0.062325 | 0.0 | 0.56 Output | 3.1379e-05 | 3.1379e-05 | 3.1379e-05 | 0.0 | 0.00 Modify | 0.071658 | 0.071658 | 0.071658 | 0.0 | 0.64 Other | | 0.01929 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79316e+06 ave 2.79316e+06 max 2.79316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793158 Ave neighs/atom = 1396.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154014817539, Press = 100.922304766577 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 833000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 833000 -64993.065 -64993.065 -65057.841 -65057.841 250.68725 250.68725 51950.541 51950.541 -4900.8861 -4900.8861 834000 -64991.43 -64991.43 -65057.306 -65057.306 254.94361 254.94361 51982.816 51982.816 -15235.188 -15235.188 Loop time of 11.0973 on 1 procs for 1000 steps with 2000 atoms Performance: 7.786 ns/day, 3.083 hours/ns, 90.112 timesteps/s, 180.224 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061252 | 0.061252 | 0.061252 | 0.0 | 0.55 Output | 3.762e-05 | 3.762e-05 | 3.762e-05 | 0.0 | 0.00 Modify | 0.070296 | 0.070296 | 0.070296 | 0.0 | 0.63 Other | | 0.01935 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79204e+06 ave 2.79204e+06 max 2.79204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792038 Ave neighs/atom = 1396.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15373484368, Press = 101.018883382212 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 834000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 834000 -64991.43 -64991.43 -65057.306 -65057.306 254.94361 254.94361 51982.816 51982.816 -15235.188 -15235.188 835000 -64991.307 -64991.307 -65057.426 -65057.426 255.88685 255.88685 51977.949 51977.949 -13583.827 -13583.827 Loop time of 11.096 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.122 timesteps/s, 180.244 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061138 | 0.061138 | 0.061138 | 0.0 | 0.55 Output | 5.7668e-05 | 5.7668e-05 | 5.7668e-05 | 0.0 | 0.00 Modify | 0.069714 | 0.069714 | 0.069714 | 0.0 | 0.63 Other | | 0.0187 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79051e+06 ave 2.79051e+06 max 2.79051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790514 Ave neighs/atom = 1395.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153527211859, Press = 99.1999234551851 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 835000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 835000 -64991.307 -64991.307 -65057.426 -65057.426 255.88685 255.88685 51977.949 51977.949 -13583.827 -13583.827 836000 -64990.999 -64990.999 -65057.113 -65057.113 255.86924 255.86924 51976.572 51976.572 -13086.106 -13086.106 Loop time of 11.215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.704 ns/day, 3.115 hours/ns, 89.166 timesteps/s, 178.332 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.056 | 11.056 | 11.056 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065965 | 0.065965 | 0.065965 | 0.0 | 0.59 Output | 4.0155e-05 | 4.0155e-05 | 4.0155e-05 | 0.0 | 0.00 Modify | 0.071901 | 0.071901 | 0.071901 | 0.0 | 0.64 Other | | 0.02115 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79066e+06 ave 2.79066e+06 max 2.79066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790656 Ave neighs/atom = 1395.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154185772767, Press = 95.427054266987 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 836000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 836000 -64990.999 -64990.999 -65057.113 -65057.113 255.86924 255.86924 51976.572 51976.572 -13086.106 -13086.106 837000 -64993.139 -64993.139 -65058.222 -65058.222 251.87882 251.87882 51986.91 51986.91 -16435.521 -16435.521 Loop time of 11.1308 on 1 procs for 1000 steps with 2000 atoms Performance: 7.762 ns/day, 3.092 hours/ns, 89.841 timesteps/s, 179.682 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065084 | 0.065084 | 0.065084 | 0.0 | 0.58 Output | 3.747e-05 | 3.747e-05 | 3.747e-05 | 0.0 | 0.00 Modify | 0.071376 | 0.071376 | 0.071376 | 0.0 | 0.64 Other | | 0.02045 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79075e+06 ave 2.79075e+06 max 2.79075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790746 Ave neighs/atom = 1395.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154309211314, Press = 96.8672960135558 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 837000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 837000 -64993.139 -64993.139 -65058.222 -65058.222 251.87882 251.87882 51986.91 51986.91 -16435.521 -16435.521 838000 -64991.701 -64991.701 -65058.772 -65058.772 259.57193 259.57193 51951.289 51951.289 -5456.9196 -5456.9196 Loop time of 11.1371 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.790 timesteps/s, 179.580 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066487 | 0.066487 | 0.066487 | 0.0 | 0.60 Output | 3.3934e-05 | 3.3934e-05 | 3.3934e-05 | 0.0 | 0.00 Modify | 0.071497 | 0.071497 | 0.071497 | 0.0 | 0.64 Other | | 0.02099 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79029e+06 ave 2.79029e+06 max 2.79029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790288 Ave neighs/atom = 1395.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154289070151, Press = 92.5625629340109 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 838000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 838000 -64991.701 -64991.701 -65058.772 -65058.772 259.57193 259.57193 51951.289 51951.289 -5456.9196 -5456.9196 839000 -64994.286 -64994.286 -65057.336 -65057.336 244.00917 244.00917 51943.573 51943.573 -2718.8663 -2718.8663 Loop time of 11.1375 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.787 timesteps/s, 179.573 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062255 | 0.062255 | 0.062255 | 0.0 | 0.56 Output | 4.1007e-05 | 4.1007e-05 | 4.1007e-05 | 0.0 | 0.00 Modify | 0.071237 | 0.071237 | 0.071237 | 0.0 | 0.64 Other | | 0.01893 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79207e+06 ave 2.79207e+06 max 2.79207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792070 Ave neighs/atom = 1396.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154378991321, Press = 94.9495186303665 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 839000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 839000 -64994.286 -64994.286 -65057.336 -65057.336 244.00917 244.00917 51943.573 51943.573 -2718.8663 -2718.8663 840000 -64990.244 -64990.244 -65055.468 -65055.468 252.42378 252.42378 51923.256 51923.256 3988.1528 3988.1528 Loop time of 11.1265 on 1 procs for 1000 steps with 2000 atoms Performance: 7.765 ns/day, 3.091 hours/ns, 89.875 timesteps/s, 179.751 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061533 | 0.061533 | 0.061533 | 0.0 | 0.55 Output | 5.2298e-05 | 5.2298e-05 | 5.2298e-05 | 0.0 | 0.00 Modify | 0.069596 | 0.069596 | 0.069596 | 0.0 | 0.63 Other | | 0.01854 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79254e+06 ave 2.79254e+06 max 2.79254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792538 Ave neighs/atom = 1396.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154447569747, Press = 92.2389794880515 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 840000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 840000 -64990.244 -64990.244 -65055.468 -65055.468 252.42378 252.42378 51923.256 51923.256 3988.1528 3988.1528 841000 -64992.326 -64992.326 -65058.082 -65058.082 254.48231 254.48231 51913.099 51913.099 6517.4209 6517.4209 Loop time of 11.1086 on 1 procs for 1000 steps with 2000 atoms Performance: 7.778 ns/day, 3.086 hours/ns, 90.020 timesteps/s, 180.041 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06175 | 0.06175 | 0.06175 | 0.0 | 0.56 Output | 3.5306e-05 | 3.5306e-05 | 3.5306e-05 | 0.0 | 0.00 Modify | 0.069593 | 0.069593 | 0.069593 | 0.0 | 0.63 Other | | 0.01865 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79311e+06 ave 2.79311e+06 max 2.79311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793108 Ave neighs/atom = 1396.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154208037352, Press = 92.2604012566491 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 841000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 841000 -64992.326 -64992.326 -65058.082 -65058.082 254.48231 254.48231 51913.099 51913.099 6517.4209 6517.4209 842000 -64993.92 -64993.92 -65059.124 -65059.124 252.3452 252.3452 51914.992 51914.992 6052.7712 6052.7712 Loop time of 11.0819 on 1 procs for 1000 steps with 2000 atoms Performance: 7.797 ns/day, 3.078 hours/ns, 90.237 timesteps/s, 180.475 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.934 | 10.934 | 10.934 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060723 | 0.060723 | 0.060723 | 0.0 | 0.55 Output | 3.6308e-05 | 3.6308e-05 | 3.6308e-05 | 0.0 | 0.00 Modify | 0.069363 | 0.069363 | 0.069363 | 0.0 | 0.63 Other | | 0.01818 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79372e+06 ave 2.79372e+06 max 2.79372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793718 Ave neighs/atom = 1396.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154219036147, Press = 94.0640986158576 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 842000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 842000 -64993.92 -64993.92 -65059.124 -65059.124 252.3452 252.3452 51914.992 51914.992 6052.7712 6052.7712 843000 -64992.512 -64992.512 -65057.039 -65057.039 249.72653 249.72653 51917.022 51917.022 5416.7588 5416.7588 Loop time of 11.1205 on 1 procs for 1000 steps with 2000 atoms Performance: 7.769 ns/day, 3.089 hours/ns, 89.924 timesteps/s, 179.847 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.967 | 10.967 | 10.967 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06328 | 0.06328 | 0.06328 | 0.0 | 0.57 Output | 3.6439e-05 | 3.6439e-05 | 3.6439e-05 | 0.0 | 0.00 Modify | 0.070814 | 0.070814 | 0.070814 | 0.0 | 0.64 Other | | 0.0196 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79361e+06 ave 2.79361e+06 max 2.79361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793610 Ave neighs/atom = 1396.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154444363043, Press = 90.7589430297766 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 843000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 843000 -64992.512 -64992.512 -65057.039 -65057.039 249.72653 249.72653 51917.022 51917.022 5416.7588 5416.7588 844000 -64992.318 -64992.318 -65058.662 -65058.662 256.75505 256.75505 51908.077 51908.077 8200.9584 8200.9584 Loop time of 11.1 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.090 timesteps/s, 180.181 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063161 | 0.063161 | 0.063161 | 0.0 | 0.57 Output | 3.8132e-05 | 3.8132e-05 | 3.8132e-05 | 0.0 | 0.00 Modify | 0.070974 | 0.070974 | 0.070974 | 0.0 | 0.64 Other | | 0.01979 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79357e+06 ave 2.79357e+06 max 2.79357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793566 Ave neighs/atom = 1396.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15362333631, Press = 89.3825615536363 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 844000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 844000 -64992.318 -64992.318 -65058.662 -65058.662 256.75505 256.75505 51908.077 51908.077 8200.9584 8200.9584 845000 -64991.962 -64991.962 -65058.389 -65058.389 257.07923 257.07923 51895.942 51895.942 12092.871 12092.871 Loop time of 11.1538 on 1 procs for 1000 steps with 2000 atoms Performance: 7.746 ns/day, 3.098 hours/ns, 89.656 timesteps/s, 179.312 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.993 | 10.993 | 10.993 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06703 | 0.06703 | 0.06703 | 0.0 | 0.60 Output | 5.7678e-05 | 5.7678e-05 | 5.7678e-05 | 0.0 | 0.00 Modify | 0.072212 | 0.072212 | 0.072212 | 0.0 | 0.65 Other | | 0.02144 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79437e+06 ave 2.79437e+06 max 2.79437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794368 Ave neighs/atom = 1397.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153283145251, Press = 89.5538054651954 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 845000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 845000 -64991.962 -64991.962 -65058.389 -65058.389 257.07923 257.07923 51895.942 51895.942 12092.871 12092.871 846000 -64994.891 -64994.891 -65058.987 -65058.987 248.05521 248.05521 51920.146 51920.146 4376.5912 4376.5912 Loop time of 11.2532 on 1 procs for 1000 steps with 2000 atoms Performance: 7.678 ns/day, 3.126 hours/ns, 88.864 timesteps/s, 177.728 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.092 | 11.092 | 11.092 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066633 | 0.066633 | 0.066633 | 0.0 | 0.59 Output | 3.8813e-05 | 3.8813e-05 | 3.8813e-05 | 0.0 | 0.00 Modify | 0.07306 | 0.07306 | 0.07306 | 0.0 | 0.65 Other | | 0.02128 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79452e+06 ave 2.79452e+06 max 2.79452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794522 Ave neighs/atom = 1397.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153027097755, Press = 88.4595885896076 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 846000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 846000 -64994.891 -64994.891 -65058.987 -65058.987 248.05521 248.05521 51920.146 51920.146 4376.5912 4376.5912 847000 -64991.939 -64991.939 -65056.496 -65056.496 249.84224 249.84224 51951.342 51951.342 -5166.3979 -5166.3979 Loop time of 11.1247 on 1 procs for 1000 steps with 2000 atoms Performance: 7.766 ns/day, 3.090 hours/ns, 89.890 timesteps/s, 179.780 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063429 | 0.063429 | 0.063429 | 0.0 | 0.57 Output | 3.9014e-05 | 3.9014e-05 | 3.9014e-05 | 0.0 | 0.00 Modify | 0.070697 | 0.070697 | 0.070697 | 0.0 | 0.64 Other | | 0.01991 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79363e+06 ave 2.79363e+06 max 2.79363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793626 Ave neighs/atom = 1396.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152646188033, Press = 88.0446919830371 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 847000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 847000 -64991.939 -64991.939 -65056.496 -65056.496 249.84224 249.84224 51951.342 51951.342 -5166.3979 -5166.3979 848000 -64992.989 -64992.989 -65057.694 -65057.694 250.41583 250.41583 51964.498 51964.498 -9439.7228 -9439.7228 Loop time of 11.138 on 1 procs for 1000 steps with 2000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.783 timesteps/s, 179.566 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.988 | 10.988 | 10.988 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060999 | 0.060999 | 0.060999 | 0.0 | 0.55 Output | 3.5567e-05 | 3.5567e-05 | 3.5567e-05 | 0.0 | 0.00 Modify | 0.070014 | 0.070014 | 0.070014 | 0.0 | 0.63 Other | | 0.01883 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79202e+06 ave 2.79202e+06 max 2.79202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792020 Ave neighs/atom = 1396.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153395884345, Press = 87.4875986820275 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 848000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 848000 -64992.989 -64992.989 -65057.694 -65057.694 250.41583 250.41583 51964.498 51964.498 -9439.7228 -9439.7228 849000 -64992.286 -64992.286 -65057.764 -65057.764 253.40615 253.40615 51989.191 51989.191 -16999.279 -16999.279 Loop time of 11.0829 on 1 procs for 1000 steps with 2000 atoms Performance: 7.796 ns/day, 3.079 hours/ns, 90.229 timesteps/s, 180.459 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061117 | 0.061117 | 0.061117 | 0.0 | 0.55 Output | 3.9194e-05 | 3.9194e-05 | 3.9194e-05 | 0.0 | 0.00 Modify | 0.069861 | 0.069861 | 0.069861 | 0.0 | 0.63 Other | | 0.01854 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79119e+06 ave 2.79119e+06 max 2.79119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791192 Ave neighs/atom = 1395.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152832933507, Press = 81.7908893736135 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 849000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 849000 -64992.286 -64992.286 -65057.764 -65057.764 253.40615 253.40615 51989.191 51989.191 -16999.279 -16999.279 850000 -64990.175 -64990.175 -65056.685 -65056.685 257.39983 257.39983 51990.186 51990.186 -17202.988 -17202.988 Loop time of 11.1266 on 1 procs for 1000 steps with 2000 atoms Performance: 7.765 ns/day, 3.091 hours/ns, 89.875 timesteps/s, 179.749 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062681 | 0.062681 | 0.062681 | 0.0 | 0.56 Output | 3.737e-05 | 3.737e-05 | 3.737e-05 | 0.0 | 0.00 Modify | 0.070527 | 0.070527 | 0.070527 | 0.0 | 0.63 Other | | 0.01945 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79016e+06 ave 2.79016e+06 max 2.79016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790164 Ave neighs/atom = 1395.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152970682814, Press = 76.2061205541296 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 850000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 850000 -64990.175 -64990.175 -65056.685 -65056.685 257.39983 257.39983 51990.186 51990.186 -17202.988 -17202.988 851000 -64991.719 -64991.719 -65056.8 -65056.8 251.87214 251.87214 51961.19 51961.19 -8169.2217 -8169.2217 Loop time of 11.0599 on 1 procs for 1000 steps with 2000 atoms Performance: 7.812 ns/day, 3.072 hours/ns, 90.417 timesteps/s, 180.833 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0583 | 0.0583 | 0.0583 | 0.0 | 0.53 Output | 5.339e-05 | 5.339e-05 | 5.339e-05 | 0.0 | 0.00 Modify | 0.068898 | 0.068898 | 0.068898 | 0.0 | 0.62 Other | | 0.01688 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79024e+06 ave 2.79024e+06 max 2.79024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790244 Ave neighs/atom = 1395.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152873734709, Press = 75.1260847182877 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 851000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 851000 -64991.719 -64991.719 -65056.8 -65056.8 251.87214 251.87214 51961.19 51961.19 -8169.2217 -8169.2217 852000 -64991.666 -64991.666 -65057.984 -65057.984 256.6579 256.6579 51942.533 51942.533 -2634.447 -2634.447 Loop time of 11.0868 on 1 procs for 1000 steps with 2000 atoms Performance: 7.793 ns/day, 3.080 hours/ns, 90.198 timesteps/s, 180.395 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058907 | 0.058907 | 0.058907 | 0.0 | 0.53 Output | 3.3062e-05 | 3.3062e-05 | 3.3062e-05 | 0.0 | 0.00 Modify | 0.070062 | 0.070062 | 0.070062 | 0.0 | 0.63 Other | | 0.01746 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16518 ave 16518 max 16518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7918e+06 ave 2.7918e+06 max 2.7918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791802 Ave neighs/atom = 1395.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153048970355, Press = 73.7825043336602 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 852000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 852000 -64991.666 -64991.666 -65057.984 -65057.984 256.6579 256.6579 51942.533 51942.533 -2634.447 -2634.447 853000 -64991.812 -64991.812 -65056.763 -65056.763 251.36619 251.36619 51940.005 51940.005 -1386.865 -1386.865 Loop time of 11.1057 on 1 procs for 1000 steps with 2000 atoms Performance: 7.780 ns/day, 3.085 hours/ns, 90.044 timesteps/s, 180.087 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060581 | 0.060581 | 0.060581 | 0.0 | 0.55 Output | 4.3382e-05 | 4.3382e-05 | 4.3382e-05 | 0.0 | 0.00 Modify | 0.070948 | 0.070948 | 0.070948 | 0.0 | 0.64 Other | | 0.01892 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79236e+06 ave 2.79236e+06 max 2.79236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792358 Ave neighs/atom = 1396.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153253939175, Press = 72.9475375429496 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 853000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 853000 -64991.812 -64991.812 -65056.763 -65056.763 251.36619 251.36619 51940.005 51940.005 -1386.865 -1386.865 854000 -64992.03 -64992.03 -65057.427 -65057.427 253.09424 253.09424 51917.218 51917.218 5533.2542 5533.2542 Loop time of 11.3679 on 1 procs for 1000 steps with 2000 atoms Performance: 7.600 ns/day, 3.158 hours/ns, 87.967 timesteps/s, 175.935 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.212 | 11.212 | 11.212 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063413 | 0.063413 | 0.063413 | 0.0 | 0.56 Output | 3.5798e-05 | 3.5798e-05 | 3.5798e-05 | 0.0 | 0.00 Modify | 0.072636 | 0.072636 | 0.072636 | 0.0 | 0.64 Other | | 0.02024 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792454 Ave neighs/atom = 1396.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152662822825, Press = 75.390135469568 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 854000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 854000 -64992.03 -64992.03 -65057.427 -65057.427 253.09424 253.09424 51917.218 51917.218 5533.2542 5533.2542 855000 -64995.244 -64995.244 -65059.237 -65059.237 247.65814 247.65814 51909.155 51909.155 7579.5517 7579.5517 Loop time of 11.1672 on 1 procs for 1000 steps with 2000 atoms Performance: 7.737 ns/day, 3.102 hours/ns, 89.548 timesteps/s, 179.096 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061471 | 0.061471 | 0.061471 | 0.0 | 0.55 Output | 3.3222e-05 | 3.3222e-05 | 3.3222e-05 | 0.0 | 0.00 Modify | 0.070258 | 0.070258 | 0.070258 | 0.0 | 0.63 Other | | 0.0189 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79371e+06 ave 2.79371e+06 max 2.79371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793714 Ave neighs/atom = 1396.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153125040489, Press = 73.589826967754 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 855000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 855000 -64995.244 -64995.244 -65059.237 -65059.237 247.65814 247.65814 51909.155 51909.155 7579.5517 7579.5517 856000 -64990.675 -64990.675 -65057.142 -65057.142 257.23308 257.23308 51903.75 51903.75 9784.4708 9784.4708 Loop time of 11.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 7.753 ns/day, 3.095 hours/ns, 89.737 timesteps/s, 179.475 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062227 | 0.062227 | 0.062227 | 0.0 | 0.56 Output | 8.552e-05 | 8.552e-05 | 8.552e-05 | 0.0 | 0.00 Modify | 0.07161 | 0.07161 | 0.07161 | 0.0 | 0.64 Other | | 0.01945 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79393e+06 ave 2.79393e+06 max 2.79393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793926 Ave neighs/atom = 1396.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153112310762, Press = 73.0382600308019 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 856000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 856000 -64990.675 -64990.675 -65057.142 -65057.142 257.23308 257.23308 51903.75 51903.75 9784.4708 9784.4708 857000 -64988.778 -64988.778 -65056.533 -65056.533 262.21698 262.21698 51863.258 51863.258 22446.157 22446.157 Loop time of 11.3215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.632 ns/day, 3.145 hours/ns, 88.328 timesteps/s, 176.656 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.169 | 11.169 | 11.169 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061119 | 0.061119 | 0.061119 | 0.0 | 0.54 Output | 5.8199e-05 | 5.8199e-05 | 5.8199e-05 | 0.0 | 0.00 Modify | 0.072053 | 0.072053 | 0.072053 | 0.0 | 0.64 Other | | 0.01932 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79446e+06 ave 2.79446e+06 max 2.79446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794458 Ave neighs/atom = 1397.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153398045593, Press = 78.606986637251 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 857000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 857000 -64988.778 -64988.778 -65056.533 -65056.533 262.21698 262.21698 51863.258 51863.258 22446.157 22446.157 858000 -64995.999 -64995.999 -65058.518 -65058.518 241.9542 241.9542 51866.386 51866.386 21395.223 21395.223 Loop time of 11.226 on 1 procs for 1000 steps with 2000 atoms Performance: 7.696 ns/day, 3.118 hours/ns, 89.079 timesteps/s, 178.157 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.08 | 11.08 | 11.08 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058099 | 0.058099 | 0.058099 | 0.0 | 0.52 Output | 3.0708e-05 | 3.0708e-05 | 3.0708e-05 | 0.0 | 0.00 Modify | 0.070145 | 0.070145 | 0.070145 | 0.0 | 0.62 Other | | 0.0175 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79646e+06 ave 2.79646e+06 max 2.79646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796456 Ave neighs/atom = 1398.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153333118088, Press = 77.63794469469 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 858000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 858000 -64995.999 -64995.999 -65058.518 -65058.518 241.9542 241.9542 51866.386 51866.386 21395.223 21395.223 859000 -64992.607 -64992.607 -65058.104 -65058.104 253.48171 253.48171 51910.305 51910.305 7561.3819 7561.3819 Loop time of 11.1093 on 1 procs for 1000 steps with 2000 atoms Performance: 7.777 ns/day, 3.086 hours/ns, 90.015 timesteps/s, 180.029 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.965 | 10.965 | 10.965 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058014 | 0.058014 | 0.058014 | 0.0 | 0.52 Output | 3.4154e-05 | 3.4154e-05 | 3.4154e-05 | 0.0 | 0.00 Modify | 0.069649 | 0.069649 | 0.069649 | 0.0 | 0.63 Other | | 0.01704 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79616e+06 ave 2.79616e+06 max 2.79616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796156 Ave neighs/atom = 1398.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15330974475, Press = 79.8807284214462 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 859000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 859000 -64992.607 -64992.607 -65058.104 -65058.104 253.48171 253.48171 51910.305 51910.305 7561.3819 7561.3819 860000 -64996.227 -64996.227 -65060.514 -65060.514 248.796 248.796 51920.413 51920.413 3871.7379 3871.7379 Loop time of 11.1637 on 1 procs for 1000 steps with 2000 atoms Performance: 7.739 ns/day, 3.101 hours/ns, 89.576 timesteps/s, 179.152 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.029 | 11.029 | 11.029 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055454 | 0.055454 | 0.055454 | 0.0 | 0.50 Output | 3.4845e-05 | 3.4845e-05 | 3.4845e-05 | 0.0 | 0.00 Modify | 0.064895 | 0.064895 | 0.064895 | 0.0 | 0.58 Other | | 0.01396 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79411e+06 ave 2.79411e+06 max 2.79411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794112 Ave neighs/atom = 1397.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153630714856, Press = 85.2111941593524 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 860000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 860000 -64996.227 -64996.227 -65060.514 -65060.514 248.796 248.796 51920.413 51920.413 3871.7379 3871.7379 861000 -64993.467 -64993.467 -65057.178 -65057.178 246.56922 246.56922 51948.701 51948.701 -4168.3013 -4168.3013 Loop time of 10.9731 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.132 timesteps/s, 182.264 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053406 | 0.053406 | 0.053406 | 0.0 | 0.49 Output | 4.9152e-05 | 4.9152e-05 | 4.9152e-05 | 0.0 | 0.00 Modify | 0.060834 | 0.060834 | 0.060834 | 0.0 | 0.55 Other | | 0.01197 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79324e+06 ave 2.79324e+06 max 2.79324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793242 Ave neighs/atom = 1396.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153390040815, Press = 83.3430373645913 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 861000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 861000 -64993.467 -64993.467 -65057.178 -65057.178 246.56922 246.56922 51948.701 51948.701 -4168.3013 -4168.3013 862000 -64991.643 -64991.643 -65057.378 -65057.378 254.40072 254.40072 51945.457 51945.457 -3528.6855 -3528.6855 Loop time of 10.9903 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.989 timesteps/s, 181.978 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053079 | 0.053079 | 0.053079 | 0.0 | 0.48 Output | 3.6759e-05 | 3.6759e-05 | 3.6759e-05 | 0.0 | 0.00 Modify | 0.061105 | 0.061105 | 0.061105 | 0.0 | 0.56 Other | | 0.01188 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79218e+06 ave 2.79218e+06 max 2.79218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792184 Ave neighs/atom = 1396.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153327783981, Press = 83.3416552336608 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 862000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 862000 -64991.643 -64991.643 -65057.378 -65057.378 254.40072 254.40072 51945.457 51945.457 -3528.6855 -3528.6855 863000 -64989.613 -64989.613 -65056.355 -65056.355 258.30165 258.30165 51968.926 51968.926 -10325.742 -10325.742 Loop time of 11.1329 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.824 timesteps/s, 179.648 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058031 | 0.058031 | 0.058031 | 0.0 | 0.52 Output | 3.9684e-05 | 3.9684e-05 | 3.9684e-05 | 0.0 | 0.00 Modify | 0.067342 | 0.067342 | 0.067342 | 0.0 | 0.60 Other | | 0.01568 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79226e+06 ave 2.79226e+06 max 2.79226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792264 Ave neighs/atom = 1396.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153219472535, Press = 82.1899383054395 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 863000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 863000 -64989.613 -64989.613 -65056.355 -65056.355 258.30165 258.30165 51968.926 51968.926 -10325.742 -10325.742 864000 -64991.409 -64991.409 -65056.514 -65056.514 251.96139 251.96139 52023.958 52023.958 -27755.25 -27755.25 Loop time of 11.1464 on 1 procs for 1000 steps with 2000 atoms Performance: 7.751 ns/day, 3.096 hours/ns, 89.715 timesteps/s, 179.430 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058445 | 0.058445 | 0.058445 | 0.0 | 0.52 Output | 3.5918e-05 | 3.5918e-05 | 3.5918e-05 | 0.0 | 0.00 Modify | 0.069931 | 0.069931 | 0.069931 | 0.0 | 0.63 Other | | 0.01705 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7913e+06 ave 2.7913e+06 max 2.7913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791304 Ave neighs/atom = 1395.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15305550149, Press = 81.6160923212621 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 864000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 864000 -64991.409 -64991.409 -65056.514 -65056.514 251.96139 251.96139 52023.958 52023.958 -27755.25 -27755.25 865000 -64991.385 -64991.385 -65058.367 -65058.367 259.22823 259.22823 51980.654 51980.654 -14576.079 -14576.079 Loop time of 11.1066 on 1 procs for 1000 steps with 2000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.036 timesteps/s, 180.073 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060432 | 0.060432 | 0.060432 | 0.0 | 0.54 Output | 3.8221e-05 | 3.8221e-05 | 3.8221e-05 | 0.0 | 0.00 Modify | 0.071523 | 0.071523 | 0.071523 | 0.0 | 0.64 Other | | 0.01845 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78854e+06 ave 2.78854e+06 max 2.78854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788538 Ave neighs/atom = 1394.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152919148154, Press = 83.2860902427315 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 865000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 865000 -64991.385 -64991.385 -65058.367 -65058.367 259.22823 259.22823 51980.654 51980.654 -14576.079 -14576.079 866000 -64991.72 -64991.72 -65056.543 -65056.543 250.87245 250.87245 51951.949 51951.949 -5071.8126 -5071.8126 Loop time of 11.0767 on 1 procs for 1000 steps with 2000 atoms Performance: 7.800 ns/day, 3.077 hours/ns, 90.279 timesteps/s, 180.559 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061403 | 0.061403 | 0.061403 | 0.0 | 0.55 Output | 7.1374e-05 | 7.1374e-05 | 7.1374e-05 | 0.0 | 0.00 Modify | 0.069982 | 0.069982 | 0.069982 | 0.0 | 0.63 Other | | 0.01871 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7905e+06 ave 2.7905e+06 max 2.7905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790498 Ave neighs/atom = 1395.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153195656938, Press = 81.7553382096757 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 866000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 866000 -64991.72 -64991.72 -65056.543 -65056.543 250.87245 250.87245 51951.949 51951.949 -5071.8126 -5071.8126 867000 -64992.939 -64992.939 -65057.318 -65057.318 249.15187 249.15187 51971.147 51971.147 -11420.649 -11420.649 Loop time of 11.1778 on 1 procs for 1000 steps with 2000 atoms Performance: 7.730 ns/day, 3.105 hours/ns, 89.463 timesteps/s, 178.927 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06278 | 0.06278 | 0.06278 | 0.0 | 0.56 Output | 5.6696e-05 | 5.6696e-05 | 5.6696e-05 | 0.0 | 0.00 Modify | 0.072364 | 0.072364 | 0.072364 | 0.0 | 0.65 Other | | 0.01915 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79177e+06 ave 2.79177e+06 max 2.79177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791768 Ave neighs/atom = 1395.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153648568812, Press = 82.7644700196298 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 867000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 867000 -64992.939 -64992.939 -65057.318 -65057.318 249.15187 249.15187 51971.147 51971.147 -11420.649 -11420.649 868000 -64987.564 -64987.564 -65054.276 -65054.276 258.18222 258.18222 51944.799 51944.799 -2758.3214 -2758.3214 Loop time of 11.3423 on 1 procs for 1000 steps with 2000 atoms Performance: 7.618 ns/day, 3.151 hours/ns, 88.166 timesteps/s, 176.332 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.188 | 11.188 | 11.188 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063418 | 0.063418 | 0.063418 | 0.0 | 0.56 Output | 4.4945e-05 | 4.4945e-05 | 4.4945e-05 | 0.0 | 0.00 Modify | 0.072112 | 0.072112 | 0.072112 | 0.0 | 0.64 Other | | 0.01896 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79126e+06 ave 2.79126e+06 max 2.79126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791258 Ave neighs/atom = 1395.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154404006962, Press = 78.7102538706452 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 868000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 868000 -64987.564 -64987.564 -65054.276 -65054.276 258.18222 258.18222 51944.799 51944.799 -2758.3214 -2758.3214 869000 -64993.241 -64993.241 -65057.947 -65057.947 250.41904 250.41904 51932.814 51932.814 719.39176 719.39176 Loop time of 11.1712 on 1 procs for 1000 steps with 2000 atoms Performance: 7.734 ns/day, 3.103 hours/ns, 89.516 timesteps/s, 179.031 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062972 | 0.062972 | 0.062972 | 0.0 | 0.56 Output | 4.0045e-05 | 4.0045e-05 | 4.0045e-05 | 0.0 | 0.00 Modify | 0.071729 | 0.071729 | 0.071729 | 0.0 | 0.64 Other | | 0.01939 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79225e+06 ave 2.79225e+06 max 2.79225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792248 Ave neighs/atom = 1396.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15451701303, Press = 74.9054523824748 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 869000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 869000 -64993.241 -64993.241 -65057.947 -65057.947 250.41904 250.41904 51932.814 51932.814 719.39176 719.39176 870000 -64989.657 -64989.657 -65056.607 -65056.607 259.10207 259.10207 51918.354 51918.354 5280.4378 5280.4378 Loop time of 11.1831 on 1 procs for 1000 steps with 2000 atoms Performance: 7.726 ns/day, 3.106 hours/ns, 89.420 timesteps/s, 178.841 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.026 | 11.026 | 11.026 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064446 | 0.064446 | 0.064446 | 0.0 | 0.58 Output | 4.5466e-05 | 4.5466e-05 | 4.5466e-05 | 0.0 | 0.00 Modify | 0.072945 | 0.072945 | 0.072945 | 0.0 | 0.65 Other | | 0.02016 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79314e+06 ave 2.79314e+06 max 2.79314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793140 Ave neighs/atom = 1396.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154929366817, Press = 73.1753067713304 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 870000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 870000 -64989.657 -64989.657 -65056.607 -65056.607 259.10207 259.10207 51918.354 51918.354 5280.4378 5280.4378 871000 -64989.761 -64989.761 -65055.217 -65055.217 253.31978 253.31978 51902.802 51902.802 10410.998 10410.998 Loop time of 11.1519 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.671 timesteps/s, 179.341 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064817 | 0.064817 | 0.064817 | 0.0 | 0.58 Output | 3.6388e-05 | 3.6388e-05 | 3.6388e-05 | 0.0 | 0.00 Modify | 0.072313 | 0.072313 | 0.072313 | 0.0 | 0.65 Other | | 0.01985 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79378e+06 ave 2.79378e+06 max 2.79378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793784 Ave neighs/atom = 1396.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15401520915, Press = 75.2949309121793 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 871000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 871000 -64989.761 -64989.761 -65055.217 -65055.217 253.31978 253.31978 51902.802 51902.802 10410.998 10410.998 872000 -64991.263 -64991.263 -65056.297 -65056.297 251.68687 251.68687 51871.995 51871.995 19750.35 19750.35 Loop time of 11.1447 on 1 procs for 1000 steps with 2000 atoms Performance: 7.753 ns/day, 3.096 hours/ns, 89.729 timesteps/s, 179.458 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06321 | 0.06321 | 0.06321 | 0.0 | 0.57 Output | 5.7728e-05 | 5.7728e-05 | 5.7728e-05 | 0.0 | 0.00 Modify | 0.071946 | 0.071946 | 0.071946 | 0.0 | 0.65 Other | | 0.01959 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79417e+06 ave 2.79417e+06 max 2.79417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794168 Ave neighs/atom = 1397.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153240098951, Press = 76.215326743655 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 872000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 872000 -64991.263 -64991.263 -65056.297 -65056.297 251.68687 251.68687 51871.995 51871.995 19750.35 19750.35 873000 -64993.374 -64993.374 -65056.218 -65056.218 243.21198 243.21198 51903.612 51903.612 9850.7256 9850.7256 Loop time of 11.289 on 1 procs for 1000 steps with 2000 atoms Performance: 7.653 ns/day, 3.136 hours/ns, 88.582 timesteps/s, 177.164 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.134 | 11.134 | 11.134 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062785 | 0.062785 | 0.062785 | 0.0 | 0.56 Output | 3.9253e-05 | 3.9253e-05 | 3.9253e-05 | 0.0 | 0.00 Modify | 0.07267 | 0.07267 | 0.07267 | 0.0 | 0.64 Other | | 0.019 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.796e+06 ave 2.796e+06 max 2.796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796002 Ave neighs/atom = 1398.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152914339591, Press = 73.1058376090134 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 873000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 873000 -64993.374 -64993.374 -65056.218 -65056.218 243.21198 243.21198 51903.612 51903.612 9850.7256 9850.7256 874000 -64990.738 -64990.738 -65056.864 -65056.864 255.91478 255.91478 51898.513 51898.513 11279.087 11279.087 Loop time of 11.1725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.103 hours/ns, 89.505 timesteps/s, 179.011 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06337 | 0.06337 | 0.06337 | 0.0 | 0.57 Output | 4.6286e-05 | 4.6286e-05 | 4.6286e-05 | 0.0 | 0.00 Modify | 0.07253 | 0.07253 | 0.07253 | 0.0 | 0.65 Other | | 0.0199 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79415e+06 ave 2.79415e+06 max 2.79415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794154 Ave neighs/atom = 1397.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152462682803, Press = 76.2663661441569 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 874000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 874000 -64990.738 -64990.738 -65056.864 -65056.864 255.91478 255.91478 51898.513 51898.513 11279.087 11279.087 875000 -64990.817 -64990.817 -65055.544 -65055.544 250.49946 250.49946 51924.587 51924.587 3570.2137 3570.2137 Loop time of 11.144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.753 ns/day, 3.096 hours/ns, 89.735 timesteps/s, 179.469 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.993 | 10.993 | 10.993 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061952 | 0.061952 | 0.061952 | 0.0 | 0.56 Output | 4.0325e-05 | 4.0325e-05 | 4.0325e-05 | 0.0 | 0.00 Modify | 0.070703 | 0.070703 | 0.070703 | 0.0 | 0.63 Other | | 0.01871 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79463e+06 ave 2.79463e+06 max 2.79463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794628 Ave neighs/atom = 1397.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152383175059, Press = 75.3873902018069 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 875000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 875000 -64990.817 -64990.817 -65055.544 -65055.544 250.49946 250.49946 51924.587 51924.587 3570.2137 3570.2137 876000 -64994.146 -64994.146 -65059.664 -65059.664 253.56004 253.56004 51936.049 51936.049 -711.25248 -711.25248 Loop time of 11.2658 on 1 procs for 1000 steps with 2000 atoms Performance: 7.669 ns/day, 3.129 hours/ns, 88.764 timesteps/s, 177.528 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066062 | 0.066062 | 0.066062 | 0.0 | 0.59 Output | 3.8552e-05 | 3.8552e-05 | 3.8552e-05 | 0.0 | 0.00 Modify | 0.072978 | 0.072978 | 0.072978 | 0.0 | 0.65 Other | | 0.02102 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79336e+06 ave 2.79336e+06 max 2.79336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793358 Ave neighs/atom = 1396.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151923772914, Press = 76.038213805881 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 876000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 876000 -64994.146 -64994.146 -65059.664 -65059.664 253.56004 253.56004 51936.049 51936.049 -711.25248 -711.25248 877000 -64992.706 -64992.706 -65057.431 -65057.431 250.49213 250.49213 51973.529 51973.529 -12184.698 -12184.698 Loop time of 11.1997 on 1 procs for 1000 steps with 2000 atoms Performance: 7.715 ns/day, 3.111 hours/ns, 89.288 timesteps/s, 178.577 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.038 | 11.038 | 11.038 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067335 | 0.067335 | 0.067335 | 0.0 | 0.60 Output | 6.2036e-05 | 6.2036e-05 | 6.2036e-05 | 0.0 | 0.00 Modify | 0.073323 | 0.073323 | 0.073323 | 0.0 | 0.65 Other | | 0.02113 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792802 Ave neighs/atom = 1396.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152091427906, Press = 74.8034852884599 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 877000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 877000 -64992.706 -64992.706 -65057.431 -65057.431 250.49213 250.49213 51973.529 51973.529 -12184.698 -12184.698 878000 -64990.754 -64990.754 -65056.169 -65056.169 253.16606 253.16606 51970.444 51970.444 -11040.886 -11040.886 Loop time of 11.1514 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.675 timesteps/s, 179.350 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064984 | 0.064984 | 0.064984 | 0.0 | 0.58 Output | 3.1058e-05 | 3.1058e-05 | 3.1058e-05 | 0.0 | 0.00 Modify | 0.071637 | 0.071637 | 0.071637 | 0.0 | 0.64 Other | | 0.02066 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79111e+06 ave 2.79111e+06 max 2.79111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791112 Ave neighs/atom = 1395.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152001609474, Press = 75.7472847492811 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 878000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 878000 -64990.754 -64990.754 -65056.169 -65056.169 253.16606 253.16606 51970.444 51970.444 -11040.886 -11040.886 879000 -64987.643 -64987.643 -65055.101 -65055.101 261.06969 261.06969 51963.521 51963.521 -8542.7694 -8542.7694 Loop time of 11.124 on 1 procs for 1000 steps with 2000 atoms Performance: 7.767 ns/day, 3.090 hours/ns, 89.896 timesteps/s, 179.792 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.968 | 10.968 | 10.968 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064354 | 0.064354 | 0.064354 | 0.0 | 0.58 Output | 3.6648e-05 | 3.6648e-05 | 3.6648e-05 | 0.0 | 0.00 Modify | 0.071962 | 0.071962 | 0.071962 | 0.0 | 0.65 Other | | 0.01985 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79101e+06 ave 2.79101e+06 max 2.79101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791006 Ave neighs/atom = 1395.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151484018306, Press = 74.8383401688982 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 879000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 879000 -64987.643 -64987.643 -65055.101 -65055.101 261.06969 261.06969 51963.521 51963.521 -8542.7694 -8542.7694 880000 -64990.658 -64990.658 -65056.117 -65056.117 253.33443 253.33443 52014.725 52014.725 -24619.091 -24619.091 Loop time of 11.1643 on 1 procs for 1000 steps with 2000 atoms Performance: 7.739 ns/day, 3.101 hours/ns, 89.572 timesteps/s, 179.143 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.011 | 11.011 | 11.011 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062982 | 0.062982 | 0.062982 | 0.0 | 0.56 Output | 4.1328e-05 | 4.1328e-05 | 4.1328e-05 | 0.0 | 0.00 Modify | 0.070918 | 0.070918 | 0.070918 | 0.0 | 0.64 Other | | 0.01952 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79135e+06 ave 2.79135e+06 max 2.79135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791350 Ave neighs/atom = 1395.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151747520767, Press = 70.9892506117775 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 880000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 880000 -64990.658 -64990.658 -65056.117 -65056.117 253.33443 253.33443 52014.725 52014.725 -24619.091 -24619.091 881000 -64991.7 -64991.7 -65057.508 -65057.508 254.68547 254.68547 51968.012 51968.012 -10373.254 -10373.254 Loop time of 11.127 on 1 procs for 1000 steps with 2000 atoms Performance: 7.765 ns/day, 3.091 hours/ns, 89.872 timesteps/s, 179.743 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064695 | 0.064695 | 0.064695 | 0.0 | 0.58 Output | 3.743e-05 | 3.743e-05 | 3.743e-05 | 0.0 | 0.00 Modify | 0.072248 | 0.072248 | 0.072248 | 0.0 | 0.65 Other | | 0.02042 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78888e+06 ave 2.78888e+06 max 2.78888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788878 Ave neighs/atom = 1394.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151431919197, Press = 69.6517296507101 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 881000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 881000 -64991.7 -64991.7 -65057.508 -65057.508 254.68547 254.68547 51968.012 51968.012 -10373.254 -10373.254 882000 -64989.868 -64989.868 -65058.037 -65058.037 263.82246 263.82246 51969.689 51969.689 -11044.959 -11044.959 Loop time of 11.1458 on 1 procs for 1000 steps with 2000 atoms Performance: 7.752 ns/day, 3.096 hours/ns, 89.720 timesteps/s, 179.440 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063035 | 0.063035 | 0.063035 | 0.0 | 0.57 Output | 4.1318e-05 | 4.1318e-05 | 4.1318e-05 | 0.0 | 0.00 Modify | 0.071535 | 0.071535 | 0.071535 | 0.0 | 0.64 Other | | 0.01947 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79109e+06 ave 2.79109e+06 max 2.79109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791086 Ave neighs/atom = 1395.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151529737332, Press = 70.2168834092997 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 882000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 882000 -64989.868 -64989.868 -65058.037 -65058.037 263.82246 263.82246 51969.689 51969.689 -11044.959 -11044.959 883000 -64993.726 -64993.726 -65058.896 -65058.896 252.21455 252.21455 51938.969 51938.969 -1455.9278 -1455.9278 Loop time of 11.181 on 1 procs for 1000 steps with 2000 atoms Performance: 7.727 ns/day, 3.106 hours/ns, 89.437 timesteps/s, 178.875 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.022 | 11.022 | 11.022 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065608 | 0.065608 | 0.065608 | 0.0 | 0.59 Output | 3.3132e-05 | 3.3132e-05 | 3.3132e-05 | 0.0 | 0.00 Modify | 0.072284 | 0.072284 | 0.072284 | 0.0 | 0.65 Other | | 0.02065 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79109e+06 ave 2.79109e+06 max 2.79109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791092 Ave neighs/atom = 1395.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151134672745, Press = 67.2592665815737 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 883000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 883000 -64993.726 -64993.726 -65058.896 -65058.896 252.21455 252.21455 51938.969 51938.969 -1455.9278 -1455.9278 884000 -64993.325 -64993.325 -65057.536 -65057.536 248.50361 248.50361 51921.864 51921.864 3923.4916 3923.4916 Loop time of 11.3166 on 1 procs for 1000 steps with 2000 atoms Performance: 7.635 ns/day, 3.144 hours/ns, 88.366 timesteps/s, 176.731 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.16 | 11.16 | 11.16 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064378 | 0.064378 | 0.064378 | 0.0 | 0.57 Output | 3.9293e-05 | 3.9293e-05 | 3.9293e-05 | 0.0 | 0.00 Modify | 0.072356 | 0.072356 | 0.072356 | 0.0 | 0.64 Other | | 0.02003 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79267e+06 ave 2.79267e+06 max 2.79267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792666 Ave neighs/atom = 1396.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151236534178, Press = 69.5366826868613 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 884000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 884000 -64993.325 -64993.325 -65057.536 -65057.536 248.50361 248.50361 51921.864 51921.864 3923.4916 3923.4916 885000 -64990.926 -64990.926 -65056.893 -65056.893 255.29958 255.29958 51893.076 51893.076 12908.639 12908.639 Loop time of 11.4353 on 1 procs for 1000 steps with 2000 atoms Performance: 7.556 ns/day, 3.176 hours/ns, 87.448 timesteps/s, 174.897 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064918 | 0.064918 | 0.064918 | 0.0 | 0.57 Output | 3.8412e-05 | 3.8412e-05 | 3.8412e-05 | 0.0 | 0.00 Modify | 0.07329 | 0.07329 | 0.07329 | 0.0 | 0.64 Other | | 0.01954 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79349e+06 ave 2.79349e+06 max 2.79349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793492 Ave neighs/atom = 1396.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150623098299, Press = 71.1983510677086 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 885000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 885000 -64990.926 -64990.926 -65056.893 -65056.893 255.29958 255.29958 51893.076 51893.076 12908.639 12908.639 886000 -64990.817 -64990.817 -65056.168 -65056.168 252.91519 252.91519 51851.472 51851.472 26279.392 26279.392 Loop time of 11.2821 on 1 procs for 1000 steps with 2000 atoms Performance: 7.658 ns/day, 3.134 hours/ns, 88.636 timesteps/s, 177.272 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.128 | 11.128 | 11.128 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063655 | 0.063655 | 0.063655 | 0.0 | 0.56 Output | 3.781e-05 | 3.781e-05 | 3.781e-05 | 0.0 | 0.00 Modify | 0.071499 | 0.071499 | 0.071499 | 0.0 | 0.63 Other | | 0.01929 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79471e+06 ave 2.79471e+06 max 2.79471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794706 Ave neighs/atom = 1397.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150516622667, Press = 71.234825256269 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 886000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 886000 -64990.817 -64990.817 -65056.168 -65056.168 252.91519 252.91519 51851.472 51851.472 26279.392 26279.392 887000 -64991.91 -64991.91 -65056.111 -65056.111 248.46428 248.46428 51888.852 51888.852 14627.025 14627.025 Loop time of 11.1963 on 1 procs for 1000 steps with 2000 atoms Performance: 7.717 ns/day, 3.110 hours/ns, 89.316 timesteps/s, 178.631 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065959 | 0.065959 | 0.065959 | 0.0 | 0.59 Output | 3.7441e-05 | 3.7441e-05 | 3.7441e-05 | 0.0 | 0.00 Modify | 0.072353 | 0.072353 | 0.072353 | 0.0 | 0.65 Other | | 0.02071 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16599 ave 16599 max 16599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79702e+06 ave 2.79702e+06 max 2.79702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797016 Ave neighs/atom = 1398.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150757020362, Press = 71.4814564647251 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 887000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 887000 -64991.91 -64991.91 -65056.111 -65056.111 248.46428 248.46428 51888.852 51888.852 14627.025 14627.025 888000 -64993.608 -64993.608 -65057.917 -65057.917 248.88293 248.88293 51909.591 51909.591 7587.6123 7587.6123 Loop time of 11.1281 on 1 procs for 1000 steps with 2000 atoms Performance: 7.764 ns/day, 3.091 hours/ns, 89.862 timesteps/s, 179.725 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064833 | 0.064833 | 0.064833 | 0.0 | 0.58 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.070832 | 0.070832 | 0.070832 | 0.0 | 0.64 Other | | 0.02012 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79532e+06 ave 2.79532e+06 max 2.79532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795320 Ave neighs/atom = 1397.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151109222418, Press = 74.9834394716664 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 888000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 888000 -64993.608 -64993.608 -65057.917 -65057.917 248.88293 248.88293 51909.591 51909.591 7587.6123 7587.6123 889000 -64991.525 -64991.525 -65057.654 -65057.654 255.9256 255.9256 51915.945 51915.945 5968.2064 5968.2064 Loop time of 11.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.529 timesteps/s, 179.059 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.016 | 11.016 | 11.016 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062944 | 0.062944 | 0.062944 | 0.0 | 0.56 Output | 3.9604e-05 | 3.9604e-05 | 3.9604e-05 | 0.0 | 0.00 Modify | 0.071188 | 0.071188 | 0.071188 | 0.0 | 0.64 Other | | 0.01932 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79393e+06 ave 2.79393e+06 max 2.79393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793928 Ave neighs/atom = 1396.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151006531378, Press = 71.7275713140111 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 889000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 889000 -64991.525 -64991.525 -65057.654 -65057.654 255.9256 255.9256 51915.945 51915.945 5968.2064 5968.2064 890000 -64989.627 -64989.627 -65055.868 -65055.868 256.35944 256.35944 51919.434 51919.434 5211.8512 5211.8512 Loop time of 11.2849 on 1 procs for 1000 steps with 2000 atoms Performance: 7.656 ns/day, 3.135 hours/ns, 88.614 timesteps/s, 177.229 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.138 | 11.138 | 11.138 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05961 | 0.05961 | 0.05961 | 0.0 | 0.53 Output | 3.7871e-05 | 3.7871e-05 | 3.7871e-05 | 0.0 | 0.00 Modify | 0.069735 | 0.069735 | 0.069735 | 0.0 | 0.62 Other | | 0.01722 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79406e+06 ave 2.79406e+06 max 2.79406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794056 Ave neighs/atom = 1397.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15102937239, Press = 72.5838927641182 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 890000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 890000 -64989.627 -64989.627 -65055.868 -65055.868 256.35944 256.35944 51919.434 51919.434 5211.8512 5211.8512 891000 -64993.05 -64993.05 -65058.289 -65058.289 252.48252 252.48252 51933.461 51933.461 147.6594 147.6594 Loop time of 11.5716 on 1 procs for 1000 steps with 2000 atoms Performance: 7.467 ns/day, 3.214 hours/ns, 86.418 timesteps/s, 172.837 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.421 | 11.421 | 11.421 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061331 | 0.061331 | 0.061331 | 0.0 | 0.53 Output | 3.6048e-05 | 3.6048e-05 | 3.6048e-05 | 0.0 | 0.00 Modify | 0.071651 | 0.071651 | 0.071651 | 0.0 | 0.62 Other | | 0.01754 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7936e+06 ave 2.7936e+06 max 2.7936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793602 Ave neighs/atom = 1396.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150741761253, Press = 71.6204444634857 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 891000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 891000 -64993.05 -64993.05 -65058.289 -65058.289 252.48252 252.48252 51933.461 51933.461 147.6594 147.6594 892000 -64992.728 -64992.728 -65056.918 -65056.918 248.42462 248.42462 51958.867 51958.867 -7567.4361 -7567.4361 Loop time of 11.3348 on 1 procs for 1000 steps with 2000 atoms Performance: 7.623 ns/day, 3.149 hours/ns, 88.224 timesteps/s, 176.447 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060611 | 0.060611 | 0.060611 | 0.0 | 0.53 Output | 3.7259e-05 | 3.7259e-05 | 3.7259e-05 | 0.0 | 0.00 Modify | 0.070324 | 0.070324 | 0.070324 | 0.0 | 0.62 Other | | 0.0175 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792804 Ave neighs/atom = 1396.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150892893893, Press = 68.8096292652576 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 892000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 892000 -64992.728 -64992.728 -65056.918 -65056.918 248.42462 248.42462 51958.867 51958.867 -7567.4361 -7567.4361 893000 -64993.782 -64993.782 -65057.666 -65057.666 247.23799 247.23799 51983.329 51983.329 -15336.293 -15336.293 Loop time of 11.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 7.613 ns/day, 3.152 hours/ns, 88.118 timesteps/s, 176.236 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.189 | 11.189 | 11.189 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065747 | 0.065747 | 0.065747 | 0.0 | 0.58 Output | 5.6335e-05 | 5.6335e-05 | 5.6335e-05 | 0.0 | 0.00 Modify | 0.072514 | 0.072514 | 0.072514 | 0.0 | 0.64 Other | | 0.02064 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79152e+06 ave 2.79152e+06 max 2.79152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791522 Ave neighs/atom = 1395.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150526082456, Press = 64.8740813635211 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 893000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 893000 -64993.782 -64993.782 -65057.666 -65057.666 247.23799 247.23799 51983.329 51983.329 -15336.293 -15336.293 894000 -64994.473 -64994.473 -65057.675 -65057.675 244.5972 244.5972 51974.028 51974.028 -12494.254 -12494.254 Loop time of 11.4152 on 1 procs for 1000 steps with 2000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.602 timesteps/s, 175.205 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06227 | 0.06227 | 0.06227 | 0.0 | 0.55 Output | 4.0135e-05 | 4.0135e-05 | 4.0135e-05 | 0.0 | 0.00 Modify | 0.071851 | 0.071851 | 0.071851 | 0.0 | 0.63 Other | | 0.01888 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7904e+06 ave 2.7904e+06 max 2.7904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790398 Ave neighs/atom = 1395.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150757494283, Press = 63.4531630470666 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 894000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 894000 -64994.473 -64994.473 -65057.675 -65057.675 244.5972 244.5972 51974.028 51974.028 -12494.254 -12494.254 895000 -64988.87 -64988.87 -65055.095 -65055.095 256.29797 256.29797 51981.294 51981.294 -14318.29 -14318.29 Loop time of 11.2346 on 1 procs for 1000 steps with 2000 atoms Performance: 7.691 ns/day, 3.121 hours/ns, 89.011 timesteps/s, 178.022 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063332 | 0.063332 | 0.063332 | 0.0 | 0.56 Output | 4.2579e-05 | 4.2579e-05 | 4.2579e-05 | 0.0 | 0.00 Modify | 0.071289 | 0.071289 | 0.071289 | 0.0 | 0.63 Other | | 0.01937 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79075e+06 ave 2.79075e+06 max 2.79075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790752 Ave neighs/atom = 1395.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151415712894, Press = 65.425541848094 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 895000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 895000 -64988.87 -64988.87 -65055.095 -65055.095 256.29797 256.29797 51981.294 51981.294 -14318.29 -14318.29 896000 -64990.941 -64990.941 -65057.159 -65057.159 256.27256 256.27256 51990.624 51990.624 -17378.057 -17378.057 Loop time of 11.5689 on 1 procs for 1000 steps with 2000 atoms Performance: 7.468 ns/day, 3.214 hours/ns, 86.439 timesteps/s, 172.877 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06338 | 0.06338 | 0.06338 | 0.0 | 0.55 Output | 4.1407e-05 | 4.1407e-05 | 4.1407e-05 | 0.0 | 0.00 Modify | 0.073451 | 0.073451 | 0.073451 | 0.0 | 0.63 Other | | 0.01914 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7907e+06 ave 2.7907e+06 max 2.7907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790700 Ave neighs/atom = 1395.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151368794203, Press = 62.4990764679871 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 896000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 896000 -64990.941 -64990.941 -65057.159 -65057.159 256.27256 256.27256 51990.624 51990.624 -17378.057 -17378.057 897000 -64989.839 -64989.839 -65054.688 -65054.688 250.9734 250.9734 51984.364 51984.364 -15240.595 -15240.595 Loop time of 11.2113 on 1 procs for 1000 steps with 2000 atoms Performance: 7.707 ns/day, 3.114 hours/ns, 89.196 timesteps/s, 178.392 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.057 | 11.057 | 11.057 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062719 | 0.062719 | 0.062719 | 0.0 | 0.56 Output | 4.1088e-05 | 4.1088e-05 | 4.1088e-05 | 0.0 | 0.00 Modify | 0.071823 | 0.071823 | 0.071823 | 0.0 | 0.64 Other | | 0.01943 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79018e+06 ave 2.79018e+06 max 2.79018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790180 Ave neighs/atom = 1395.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151646831845, Press = 62.896623492267 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 897000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 897000 -64989.839 -64989.839 -65054.688 -65054.688 250.9734 250.9734 51984.364 51984.364 -15240.595 -15240.595 898000 -64990.06 -64990.06 -65057.618 -65057.618 261.45739 261.45739 51947.598 51947.598 -4030.1963 -4030.1963 Loop time of 11.2467 on 1 procs for 1000 steps with 2000 atoms Performance: 7.682 ns/day, 3.124 hours/ns, 88.915 timesteps/s, 177.831 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.087 | 11.087 | 11.087 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066102 | 0.066102 | 0.066102 | 0.0 | 0.59 Output | 4.5155e-05 | 4.5155e-05 | 4.5155e-05 | 0.0 | 0.00 Modify | 0.072376 | 0.072376 | 0.072376 | 0.0 | 0.64 Other | | 0.02081 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79032e+06 ave 2.79032e+06 max 2.79032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790322 Ave neighs/atom = 1395.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151916202381, Press = 62.3570492598786 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 898000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 898000 -64990.06 -64990.06 -65057.618 -65057.618 261.45739 261.45739 51947.598 51947.598 -4030.1963 -4030.1963 899000 -64992.946 -64992.946 -65057.822 -65057.822 251.07766 251.07766 51930.397 51930.397 1230.8589 1230.8589 Loop time of 11.1498 on 1 procs for 1000 steps with 2000 atoms Performance: 7.749 ns/day, 3.097 hours/ns, 89.688 timesteps/s, 179.376 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064523 | 0.064523 | 0.064523 | 0.0 | 0.58 Output | 5.5494e-05 | 5.5494e-05 | 5.5494e-05 | 0.0 | 0.00 Modify | 0.071523 | 0.071523 | 0.071523 | 0.0 | 0.64 Other | | 0.01999 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79225e+06 ave 2.79225e+06 max 2.79225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792250 Ave neighs/atom = 1396.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15220243422, Press = 60.7661605949896 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 899000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 899000 -64992.946 -64992.946 -65057.822 -65057.822 251.07766 251.07766 51930.397 51930.397 1230.8589 1230.8589 900000 -64987.895 -64987.895 -65057.312 -65057.312 268.65242 268.65242 51925.339 51925.339 3093.8543 3093.8543 Loop time of 11.1219 on 1 procs for 1000 steps with 2000 atoms Performance: 7.768 ns/day, 3.089 hours/ns, 89.913 timesteps/s, 179.826 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.973 | 10.973 | 10.973 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060055 | 0.060055 | 0.060055 | 0.0 | 0.54 Output | 3.8171e-05 | 3.8171e-05 | 3.8171e-05 | 0.0 | 0.00 Modify | 0.070372 | 0.070372 | 0.070372 | 0.0 | 0.63 Other | | 0.01813 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79282e+06 ave 2.79282e+06 max 2.79282e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792816 Ave neighs/atom = 1396.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152101181883, Press = 61.7403502365238 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 900000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 900000 -64987.895 -64987.895 -65057.312 -65057.312 268.65242 268.65242 51925.339 51925.339 3093.8543 3093.8543 901000 -64991.332 -64991.332 -65057.127 -65057.127 254.63429 254.63429 51916.755 51916.755 5595.4583 5595.4583 Loop time of 11.2766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.662 ns/day, 3.132 hours/ns, 88.679 timesteps/s, 177.358 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.13 | 11.13 | 11.13 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058906 | 0.058906 | 0.058906 | 0.0 | 0.52 Output | 3.5607e-05 | 3.5607e-05 | 3.5607e-05 | 0.0 | 0.00 Modify | 0.070985 | 0.070985 | 0.070985 | 0.0 | 0.63 Other | | 0.01709 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79307e+06 ave 2.79307e+06 max 2.79307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793074 Ave neighs/atom = 1396.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151400911112, Press = 60.6134786138262 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 901000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 901000 -64991.332 -64991.332 -65057.127 -65057.127 254.63429 254.63429 51916.755 51916.755 5595.4583 5595.4583 902000 -64991.704 -64991.704 -65057.277 -65057.277 253.77252 253.77252 51905.406 51905.406 9145.5341 9145.5341 Loop time of 11.0834 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.225 timesteps/s, 180.449 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057568 | 0.057568 | 0.057568 | 0.0 | 0.52 Output | 3.9503e-05 | 3.9503e-05 | 3.9503e-05 | 0.0 | 0.00 Modify | 0.069415 | 0.069415 | 0.069415 | 0.0 | 0.63 Other | | 0.0168 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7936e+06 ave 2.7936e+06 max 2.7936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793602 Ave neighs/atom = 1396.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151308111165, Press = 62.2228918264077 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 902000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 902000 -64991.704 -64991.704 -65057.277 -65057.277 253.77252 253.77252 51905.406 51905.406 9145.5341 9145.5341 903000 -64992.928 -64992.928 -65058.31 -65058.31 253.03598 253.03598 51862.352 51862.352 22636.213 22636.213 Loop time of 11.4541 on 1 procs for 1000 steps with 2000 atoms Performance: 7.543 ns/day, 3.182 hours/ns, 87.305 timesteps/s, 174.609 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.307 | 11.307 | 11.307 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059389 | 0.059389 | 0.059389 | 0.0 | 0.52 Output | 3.723e-05 | 3.723e-05 | 3.723e-05 | 0.0 | 0.00 Modify | 0.07115 | 0.07115 | 0.07115 | 0.0 | 0.62 Other | | 0.01678 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79452e+06 ave 2.79452e+06 max 2.79452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794518 Ave neighs/atom = 1397.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15147559002, Press = 61.6582203806805 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 903000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 903000 -64992.928 -64992.928 -65058.31 -65058.31 253.03598 253.03598 51862.352 51862.352 22636.213 22636.213 904000 -64988.87 -64988.87 -65055.315 -65055.315 257.14814 257.14814 51921.011 51921.011 4583.1954 4583.1954 Loop time of 11.0962 on 1 procs for 1000 steps with 2000 atoms Performance: 7.786 ns/day, 3.082 hours/ns, 90.121 timesteps/s, 180.242 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056927 | 0.056927 | 0.056927 | 0.0 | 0.51 Output | 5.6777e-05 | 5.6777e-05 | 5.6777e-05 | 0.0 | 0.00 Modify | 0.068982 | 0.068982 | 0.068982 | 0.0 | 0.62 Other | | 0.01694 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79629e+06 ave 2.79629e+06 max 2.79629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796292 Ave neighs/atom = 1398.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151622610612, Press = 63.4036750982703 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 904000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 904000 -64988.87 -64988.87 -65055.315 -65055.315 257.14814 257.14814 51921.011 51921.011 4583.1954 4583.1954 905000 -64991.249 -64991.249 -65058.014 -65058.014 258.38681 258.38681 51926.011 51926.011 2515.8512 2515.8512 Loop time of 11.2942 on 1 procs for 1000 steps with 2000 atoms Performance: 7.650 ns/day, 3.137 hours/ns, 88.541 timesteps/s, 177.083 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.147 | 11.147 | 11.147 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059267 | 0.059267 | 0.059267 | 0.0 | 0.52 Output | 3.7851e-05 | 3.7851e-05 | 3.7851e-05 | 0.0 | 0.00 Modify | 0.070676 | 0.070676 | 0.070676 | 0.0 | 0.63 Other | | 0.01714 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79347e+06 ave 2.79347e+06 max 2.79347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793466 Ave neighs/atom = 1396.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151987173594, Press = 64.1656149845489 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 905000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 905000 -64991.249 -64991.249 -65058.014 -65058.014 258.38681 258.38681 51926.011 51926.011 2515.8512 2515.8512 906000 -64988.829 -64988.829 -65056.425 -65056.425 261.60156 261.60156 51929.421 51929.421 1908.0649 1908.0649 Loop time of 11.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.657 ns/day, 3.134 hours/ns, 88.620 timesteps/s, 177.239 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063651 | 0.063651 | 0.063651 | 0.0 | 0.56 Output | 3.8101e-05 | 3.8101e-05 | 3.8101e-05 | 0.0 | 0.00 Modify | 0.07203 | 0.07203 | 0.07203 | 0.0 | 0.64 Other | | 0.01927 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79337e+06 ave 2.79337e+06 max 2.79337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793368 Ave neighs/atom = 1396.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152140178303, Press = 63.8313434835696 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 906000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 906000 -64988.829 -64988.829 -65056.425 -65056.425 261.60156 261.60156 51929.421 51929.421 1908.0649 1908.0649 907000 -64991.514 -64991.514 -65057.088 -65057.088 253.77875 253.77875 51948.928 51948.928 -4428.3658 -4428.3658 Loop time of 11.1762 on 1 procs for 1000 steps with 2000 atoms Performance: 7.731 ns/day, 3.104 hours/ns, 89.476 timesteps/s, 178.952 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.028 | 11.028 | 11.028 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059742 | 0.059742 | 0.059742 | 0.0 | 0.53 Output | 4.1538e-05 | 4.1538e-05 | 4.1538e-05 | 0.0 | 0.00 Modify | 0.07063 | 0.07063 | 0.07063 | 0.0 | 0.63 Other | | 0.01764 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79291e+06 ave 2.79291e+06 max 2.79291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792910 Ave neighs/atom = 1396.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151925149937, Press = 65.3646124049769 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 907000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 907000 -64991.514 -64991.514 -65057.088 -65057.088 253.77875 253.77875 51948.928 51948.928 -4428.3658 -4428.3658 908000 -64993.527 -64993.527 -65057.281 -65057.281 246.7315 246.7315 51956.599 51956.599 -6960.3524 -6960.3524 Loop time of 11.4916 on 1 procs for 1000 steps with 2000 atoms Performance: 7.519 ns/day, 3.192 hours/ns, 87.020 timesteps/s, 174.039 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059248 | 0.059248 | 0.059248 | 0.0 | 0.52 Output | 3.8312e-05 | 3.8312e-05 | 3.8312e-05 | 0.0 | 0.00 Modify | 0.070477 | 0.070477 | 0.070477 | 0.0 | 0.61 Other | | 0.01672 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79198e+06 ave 2.79198e+06 max 2.79198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791984 Ave neighs/atom = 1395.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15152117284, Press = 65.3772165223384 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 908000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 908000 -64993.527 -64993.527 -65057.281 -65057.281 246.7315 246.7315 51956.599 51956.599 -6960.3524 -6960.3524 909000 -64991.084 -64991.084 -65057.533 -65057.533 257.16487 257.16487 51959.939 51959.939 -7760.1618 -7760.1618 Loop time of 11.2106 on 1 procs for 1000 steps with 2000 atoms Performance: 7.707 ns/day, 3.114 hours/ns, 89.201 timesteps/s, 178.402 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.068 | 11.068 | 11.068 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05765 | 0.05765 | 0.05765 | 0.0 | 0.51 Output | 5.9441e-05 | 5.9441e-05 | 5.9441e-05 | 0.0 | 0.00 Modify | 0.06892 | 0.06892 | 0.06892 | 0.0 | 0.61 Other | | 0.01638 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79165e+06 ave 2.79165e+06 max 2.79165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791648 Ave neighs/atom = 1395.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151594946526, Press = 63.3015319660296 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 909000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 909000 -64991.084 -64991.084 -65057.533 -65057.533 257.16487 257.16487 51959.939 51959.939 -7760.1618 -7760.1618 910000 -64987.147 -64987.147 -65055.303 -65055.303 263.77267 263.77267 52013.049 52013.049 -24318.271 -24318.271 Loop time of 11.0853 on 1 procs for 1000 steps with 2000 atoms Performance: 7.794 ns/day, 3.079 hours/ns, 90.210 timesteps/s, 180.420 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057934 | 0.057934 | 0.057934 | 0.0 | 0.52 Output | 3.8442e-05 | 3.8442e-05 | 3.8442e-05 | 0.0 | 0.00 Modify | 0.068356 | 0.068356 | 0.068356 | 0.0 | 0.62 Other | | 0.01645 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79133e+06 ave 2.79133e+06 max 2.79133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791334 Ave neighs/atom = 1395.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151227317834, Press = 63.8857878687551 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 910000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 910000 -64987.147 -64987.147 -65055.303 -65055.303 263.77267 263.77267 52013.049 52013.049 -24318.271 -24318.271 911000 -64990.446 -64990.446 -65056.51 -65056.51 255.67167 255.67167 51958.92 51958.92 -7512.6793 -7512.6793 Loop time of 11.1762 on 1 procs for 1000 steps with 2000 atoms Performance: 7.731 ns/day, 3.104 hours/ns, 89.476 timesteps/s, 178.952 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.032 | 11.032 | 11.032 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058026 | 0.058026 | 0.058026 | 0.0 | 0.52 Output | 3.6539e-05 | 3.6539e-05 | 3.6539e-05 | 0.0 | 0.00 Modify | 0.069148 | 0.069148 | 0.069148 | 0.0 | 0.62 Other | | 0.01647 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16516 ave 16516 max 16516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78881e+06 ave 2.78881e+06 max 2.78881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788812 Ave neighs/atom = 1394.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151448479848, Press = 61.3069504510376 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 911000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 911000 -64990.446 -64990.446 -65056.51 -65056.51 255.67167 255.67167 51958.92 51958.92 -7512.6793 -7512.6793 912000 -64991.957 -64991.957 -65059.461 -65059.461 261.24648 261.24648 51965.371 51965.371 -9841.7004 -9841.7004 Loop time of 11.2906 on 1 procs for 1000 steps with 2000 atoms Performance: 7.652 ns/day, 3.136 hours/ns, 88.569 timesteps/s, 177.139 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.146 | 11.146 | 11.146 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058372 | 0.058372 | 0.058372 | 0.0 | 0.52 Output | 3.8582e-05 | 3.8582e-05 | 3.8582e-05 | 0.0 | 0.00 Modify | 0.069768 | 0.069768 | 0.069768 | 0.0 | 0.62 Other | | 0.01637 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79149e+06 ave 2.79149e+06 max 2.79149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791486 Ave neighs/atom = 1395.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150913551123, Press = 59.8578835627013 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 912000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 912000 -64991.957 -64991.957 -65059.461 -65059.461 261.24648 261.24648 51965.371 51965.371 -9841.7004 -9841.7004 913000 -64990.437 -64990.437 -65058.291 -65058.291 262.60235 262.60235 51959.706 51959.706 -8015.5023 -8015.5023 Loop time of 11.0641 on 1 procs for 1000 steps with 2000 atoms Performance: 7.809 ns/day, 3.073 hours/ns, 90.383 timesteps/s, 180.765 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057247 | 0.057247 | 0.057247 | 0.0 | 0.52 Output | 3.9945e-05 | 3.9945e-05 | 3.9945e-05 | 0.0 | 0.00 Modify | 0.068471 | 0.068471 | 0.068471 | 0.0 | 0.62 Other | | 0.01655 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79131e+06 ave 2.79131e+06 max 2.79131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791308 Ave neighs/atom = 1395.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150817681061, Press = 60.2009284835435 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 913000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 913000 -64990.437 -64990.437 -65058.291 -65058.291 262.60235 262.60235 51959.706 51959.706 -8015.5023 -8015.5023 914000 -64990.945 -64990.945 -65057.056 -65057.056 255.85537 255.85537 51934.694 51934.694 117.11336 117.11336 Loop time of 11.0539 on 1 procs for 1000 steps with 2000 atoms Performance: 7.816 ns/day, 3.071 hours/ns, 90.465 timesteps/s, 180.931 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056704 | 0.056704 | 0.056704 | 0.0 | 0.51 Output | 3.7981e-05 | 3.7981e-05 | 3.7981e-05 | 0.0 | 0.00 Modify | 0.067685 | 0.067685 | 0.067685 | 0.0 | 0.61 Other | | 0.01606 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79174e+06 ave 2.79174e+06 max 2.79174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791740 Ave neighs/atom = 1395.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150613986334, Press = 60.0661804928475 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 914000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 914000 -64990.945 -64990.945 -65057.056 -65057.056 255.85537 255.85537 51934.694 51934.694 117.11336 117.11336 915000 -64991.924 -64991.924 -65058.255 -65058.255 256.70556 256.70556 51924.035 51924.035 3301.0143 3301.0143 Loop time of 11.2767 on 1 procs for 1000 steps with 2000 atoms Performance: 7.662 ns/day, 3.132 hours/ns, 88.679 timesteps/s, 177.358 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.132 | 11.132 | 11.132 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058492 | 0.058492 | 0.058492 | 0.0 | 0.52 Output | 6.0514e-05 | 6.0514e-05 | 6.0514e-05 | 0.0 | 0.00 Modify | 0.069479 | 0.069479 | 0.069479 | 0.0 | 0.62 Other | | 0.01666 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79262e+06 ave 2.79262e+06 max 2.79262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792620 Ave neighs/atom = 1396.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151015333583, Press = 61.7858171945171 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 915000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 915000 -64991.924 -64991.924 -65058.255 -65058.255 256.70556 256.70556 51924.035 51924.035 3301.0143 3301.0143 916000 -64991.08 -64991.08 -65058.399 -65058.399 260.53058 260.53058 51917.824 51917.824 5194.3576 5194.3576 Loop time of 11.1734 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.104 hours/ns, 89.498 timesteps/s, 178.997 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.026 | 11.026 | 11.026 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060042 | 0.060042 | 0.060042 | 0.0 | 0.54 Output | 8.1743e-05 | 8.1743e-05 | 8.1743e-05 | 0.0 | 0.00 Modify | 0.069869 | 0.069869 | 0.069869 | 0.0 | 0.63 Other | | 0.01772 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79341e+06 ave 2.79341e+06 max 2.79341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793406 Ave neighs/atom = 1396.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150683351182, Press = 60.9007866393871 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 916000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 916000 -64991.08 -64991.08 -65058.399 -65058.399 260.53058 260.53058 51917.824 51917.824 5194.3576 5194.3576 917000 -64989.105 -64989.105 -65057.154 -65057.154 263.35867 263.35867 51866.279 51866.279 21648.064 21648.064 Loop time of 11.2266 on 1 procs for 1000 steps with 2000 atoms Performance: 7.696 ns/day, 3.118 hours/ns, 89.074 timesteps/s, 178.148 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.073 | 11.073 | 11.073 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062921 | 0.062921 | 0.062921 | 0.0 | 0.56 Output | 3.792e-05 | 3.792e-05 | 3.792e-05 | 0.0 | 0.00 Modify | 0.071136 | 0.071136 | 0.071136 | 0.0 | 0.63 Other | | 0.01901 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7933e+06 ave 2.7933e+06 max 2.7933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793304 Ave neighs/atom = 1396.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151075326449, Press = 63.5229318786702 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 917000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 917000 -64989.105 -64989.105 -65057.154 -65057.154 263.35867 263.35867 51866.279 51866.279 21648.064 21648.064 918000 -64992.657 -64992.657 -65058.127 -65058.127 253.37586 253.37586 51884.22 51884.22 15603.572 15603.572 Loop time of 11.4079 on 1 procs for 1000 steps with 2000 atoms Performance: 7.574 ns/day, 3.169 hours/ns, 87.659 timesteps/s, 175.317 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061225 | 0.061225 | 0.061225 | 0.0 | 0.54 Output | 4.0146e-05 | 4.0146e-05 | 4.0146e-05 | 0.0 | 0.00 Modify | 0.0711 | 0.0711 | 0.0711 | 0.0 | 0.62 Other | | 0.01786 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79618e+06 ave 2.79618e+06 max 2.79618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796182 Ave neighs/atom = 1398.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150986971414, Press = 67.871060015499 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 918000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 918000 -64992.657 -64992.657 -65058.127 -65058.127 253.37586 253.37586 51884.22 51884.22 15603.572 15603.572 919000 -64989.968 -64989.968 -65058.811 -65058.811 266.42655 266.42655 51917.18 51917.18 5489.2629 5489.2629 Loop time of 11.1717 on 1 procs for 1000 steps with 2000 atoms Performance: 7.734 ns/day, 3.103 hours/ns, 89.512 timesteps/s, 179.024 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.022 | 11.022 | 11.022 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060258 | 0.060258 | 0.060258 | 0.0 | 0.54 Output | 3.8341e-05 | 3.8341e-05 | 3.8341e-05 | 0.0 | 0.00 Modify | 0.070933 | 0.070933 | 0.070933 | 0.0 | 0.63 Other | | 0.01826 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79518e+06 ave 2.79518e+06 max 2.79518e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795180 Ave neighs/atom = 1397.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151295420609, Press = 71.6616582282793 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 919000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 919000 -64989.968 -64989.968 -65058.811 -65058.811 266.42655 266.42655 51917.18 51917.18 5489.2629 5489.2629 920000 -64990.993 -64990.993 -65057.169 -65057.169 256.11002 256.11002 51923.963 51923.963 3378.2913 3378.2913 Loop time of 11.4205 on 1 procs for 1000 steps with 2000 atoms Performance: 7.565 ns/day, 3.172 hours/ns, 87.562 timesteps/s, 175.124 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.274 | 11.274 | 11.274 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059201 | 0.059201 | 0.059201 | 0.0 | 0.52 Output | 5.2739e-05 | 5.2739e-05 | 5.2739e-05 | 0.0 | 0.00 Modify | 0.070708 | 0.070708 | 0.070708 | 0.0 | 0.62 Other | | 0.01693 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79351e+06 ave 2.79351e+06 max 2.79351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793510 Ave neighs/atom = 1396.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15158071098, Press = 73.4324178666735 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 920000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 920000 -64990.993 -64990.993 -65057.169 -65057.169 256.11002 256.11002 51923.963 51923.963 3378.2913 3378.2913 921000 -64993.718 -64993.718 -65058.924 -65058.924 252.35373 252.35373 51926.2 51926.2 2241.9407 2241.9407 Loop time of 11.0876 on 1 procs for 1000 steps with 2000 atoms Performance: 7.792 ns/day, 3.080 hours/ns, 90.191 timesteps/s, 180.382 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059101 | 0.059101 | 0.059101 | 0.0 | 0.53 Output | 4.0636e-05 | 4.0636e-05 | 4.0636e-05 | 0.0 | 0.00 Modify | 0.069125 | 0.069125 | 0.069125 | 0.0 | 0.62 Other | | 0.01783 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79317e+06 ave 2.79317e+06 max 2.79317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793174 Ave neighs/atom = 1396.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151635726332, Press = 71.9408104737486 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 921000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 921000 -64993.718 -64993.718 -65058.924 -65058.924 252.35373 252.35373 51926.2 51926.2 2241.9407 2241.9407 922000 -64990.118 -64990.118 -65057.216 -65057.216 259.67668 259.67668 51945.039 51945.039 -3270.509 -3270.509 Loop time of 11.1326 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.826 timesteps/s, 179.652 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061779 | 0.061779 | 0.061779 | 0.0 | 0.55 Output | 3.9714e-05 | 3.9714e-05 | 3.9714e-05 | 0.0 | 0.00 Modify | 0.071036 | 0.071036 | 0.071036 | 0.0 | 0.64 Other | | 0.01932 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7933e+06 ave 2.7933e+06 max 2.7933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793298 Ave neighs/atom = 1396.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151779248987, Press = 74.710152064992 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 922000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 922000 -64990.118 -64990.118 -65057.216 -65057.216 259.67668 259.67668 51945.039 51945.039 -3270.509 -3270.509 923000 -64992.826 -64992.826 -65058.024 -65058.024 252.32321 252.32321 51965.13 51965.13 -9795.5339 -9795.5339 Loop time of 11.253 on 1 procs for 1000 steps with 2000 atoms Performance: 7.678 ns/day, 3.126 hours/ns, 88.865 timesteps/s, 177.730 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062057 | 0.062057 | 0.062057 | 0.0 | 0.55 Output | 3.721e-05 | 3.721e-05 | 3.721e-05 | 0.0 | 0.00 Modify | 0.071579 | 0.071579 | 0.071579 | 0.0 | 0.64 Other | | 0.01905 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79234e+06 ave 2.79234e+06 max 2.79234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792338 Ave neighs/atom = 1396.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151949900993, Press = 75.1508049202049 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 923000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 923000 -64992.826 -64992.826 -65058.024 -65058.024 252.32321 252.32321 51965.13 51965.13 -9795.5339 -9795.5339 924000 -64990.73 -64990.73 -65058.313 -65058.313 261.55128 261.55128 51971.83 51971.83 -11774.279 -11774.279 Loop time of 11.2263 on 1 procs for 1000 steps with 2000 atoms Performance: 7.696 ns/day, 3.118 hours/ns, 89.077 timesteps/s, 178.154 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.075 | 11.075 | 11.075 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061076 | 0.061076 | 0.061076 | 0.0 | 0.54 Output | 3.9555e-05 | 3.9555e-05 | 3.9555e-05 | 0.0 | 0.00 Modify | 0.071221 | 0.071221 | 0.071221 | 0.0 | 0.63 Other | | 0.01871 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79131e+06 ave 2.79131e+06 max 2.79131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791310 Ave neighs/atom = 1395.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152215435831, Press = 73.2944316740047 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 924000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 924000 -64990.73 -64990.73 -65058.313 -65058.313 261.55128 261.55128 51971.83 51971.83 -11774.279 -11774.279 925000 -64989.782 -64989.782 -65057.44 -65057.44 261.84352 261.84352 51985.38 51985.38 -15903.985 -15903.985 Loop time of 11.0974 on 1 procs for 1000 steps with 2000 atoms Performance: 7.786 ns/day, 3.083 hours/ns, 90.111 timesteps/s, 180.222 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.95 | 10.95 | 10.95 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059536 | 0.059536 | 0.059536 | 0.0 | 0.54 Output | 5.2439e-05 | 5.2439e-05 | 5.2439e-05 | 0.0 | 0.00 Modify | 0.06976 | 0.06976 | 0.06976 | 0.0 | 0.63 Other | | 0.01795 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79115e+06 ave 2.79115e+06 max 2.79115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791150 Ave neighs/atom = 1395.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152380429834, Press = 69.7256500769937 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 925000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 925000 -64989.782 -64989.782 -65057.44 -65057.44 261.84352 261.84352 51985.38 51985.38 -15903.985 -15903.985 926000 -64992.841 -64992.841 -65058.147 -65058.147 252.74099 252.74099 51986.393 51986.393 -16373.831 -16373.831 Loop time of 11.3808 on 1 procs for 1000 steps with 2000 atoms Performance: 7.592 ns/day, 3.161 hours/ns, 87.867 timesteps/s, 175.735 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.231 | 11.231 | 11.231 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060831 | 0.060831 | 0.060831 | 0.0 | 0.53 Output | 4.0946e-05 | 4.0946e-05 | 4.0946e-05 | 0.0 | 0.00 Modify | 0.071357 | 0.071357 | 0.071357 | 0.0 | 0.63 Other | | 0.01794 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79038e+06 ave 2.79038e+06 max 2.79038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790382 Ave neighs/atom = 1395.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152984202185, Press = 71.2246108802875 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 926000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 926000 -64992.841 -64992.841 -65058.147 -65058.147 252.74099 252.74099 51986.393 51986.393 -16373.831 -16373.831 927000 -64990.416 -64990.416 -65056.656 -65056.656 256.35591 256.35591 51967.8 51967.8 -10155.458 -10155.458 Loop time of 11.1722 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.103 hours/ns, 89.508 timesteps/s, 179.015 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061849 | 0.061849 | 0.061849 | 0.0 | 0.55 Output | 4.3332e-05 | 4.3332e-05 | 4.3332e-05 | 0.0 | 0.00 Modify | 0.071462 | 0.071462 | 0.071462 | 0.0 | 0.64 Other | | 0.01951 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79036e+06 ave 2.79036e+06 max 2.79036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790358 Ave neighs/atom = 1395.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152487107464, Press = 68.6391787282844 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 927000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 927000 -64990.416 -64990.416 -65056.656 -65056.656 256.35591 256.35591 51967.8 51967.8 -10155.458 -10155.458 928000 -64992.594 -64992.594 -65058.093 -65058.093 253.49095 253.49095 51960.474 51960.474 -8184.7461 -8184.7461 Loop time of 11.4803 on 1 procs for 1000 steps with 2000 atoms Performance: 7.526 ns/day, 3.189 hours/ns, 87.106 timesteps/s, 174.212 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063423 | 0.063423 | 0.063423 | 0.0 | 0.55 Output | 3.8402e-05 | 3.8402e-05 | 3.8402e-05 | 0.0 | 0.00 Modify | 0.073243 | 0.073243 | 0.073243 | 0.0 | 0.64 Other | | 0.01981 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79104e+06 ave 2.79104e+06 max 2.79104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791038 Ave neighs/atom = 1395.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152289472171, Press = 66.24741613789 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 928000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 928000 -64992.594 -64992.594 -65058.093 -65058.093 253.49095 253.49095 51960.474 51960.474 -8184.7461 -8184.7461 929000 -64992.039 -64992.039 -65058.397 -65058.397 256.81383 256.81383 51951.016 51951.016 -5331.2222 -5331.2222 Loop time of 11.3211 on 1 procs for 1000 steps with 2000 atoms Performance: 7.632 ns/day, 3.145 hours/ns, 88.330 timesteps/s, 176.661 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.175 | 11.175 | 11.175 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058082 | 0.058082 | 0.058082 | 0.0 | 0.51 Output | 3.9705e-05 | 3.9705e-05 | 3.9705e-05 | 0.0 | 0.00 Modify | 0.07107 | 0.07107 | 0.07107 | 0.0 | 0.63 Other | | 0.01661 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79159e+06 ave 2.79159e+06 max 2.79159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791586 Ave neighs/atom = 1395.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152607213204, Press = 68.127496231649 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 929000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 929000 -64992.039 -64992.039 -65058.397 -65058.397 256.81383 256.81383 51951.016 51951.016 -5331.2222 -5331.2222 930000 -64997.408 -64997.408 -65060.656 -65060.656 244.77475 244.77475 51925.96 51925.96 2325.1732 2325.1732 Loop time of 11.2066 on 1 procs for 1000 steps with 2000 atoms Performance: 7.710 ns/day, 3.113 hours/ns, 89.233 timesteps/s, 178.466 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.066 | 11.066 | 11.066 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056275 | 0.056275 | 0.056275 | 0.0 | 0.50 Output | 5.5574e-05 | 5.5574e-05 | 5.5574e-05 | 0.0 | 0.00 Modify | 0.06856 | 0.06856 | 0.06856 | 0.0 | 0.61 Other | | 0.01579 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79207e+06 ave 2.79207e+06 max 2.79207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792068 Ave neighs/atom = 1396.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151941729275, Press = 66.0108607735003 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 930000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 930000 -64997.408 -64997.408 -65060.656 -65060.656 244.77475 244.77475 51925.96 51925.96 2325.1732 2325.1732 931000 -64990.875 -64990.875 -65057.182 -65057.182 256.61186 256.61186 51912.087 51912.087 7212.4917 7212.4917 Loop time of 11.1262 on 1 procs for 1000 steps with 2000 atoms Performance: 7.765 ns/day, 3.091 hours/ns, 89.878 timesteps/s, 179.755 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061486 | 0.061486 | 0.061486 | 0.0 | 0.55 Output | 3.8753e-05 | 3.8753e-05 | 3.8753e-05 | 0.0 | 0.00 Modify | 0.0718 | 0.0718 | 0.0718 | 0.0 | 0.65 Other | | 0.01883 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79351e+06 ave 2.79351e+06 max 2.79351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793514 Ave neighs/atom = 1396.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15146422967, Press = 67.9502711343075 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 931000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 931000 -64990.875 -64990.875 -65057.182 -65057.182 256.61186 256.61186 51912.087 51912.087 7212.4917 7212.4917 932000 -64991.899 -64991.899 -65057.867 -65057.867 255.30267 255.30267 51880.626 51880.626 17007.033 17007.033 Loop time of 11.1751 on 1 procs for 1000 steps with 2000 atoms Performance: 7.731 ns/day, 3.104 hours/ns, 89.485 timesteps/s, 178.969 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.024 | 11.024 | 11.024 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061335 | 0.061335 | 0.061335 | 0.0 | 0.55 Output | 3.7209e-05 | 3.7209e-05 | 3.7209e-05 | 0.0 | 0.00 Modify | 0.071564 | 0.071564 | 0.071564 | 0.0 | 0.64 Other | | 0.01842 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79395e+06 ave 2.79395e+06 max 2.79395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793946 Ave neighs/atom = 1396.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151180211264, Press = 70.9334469510188 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 932000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 932000 -64991.899 -64991.899 -65057.867 -65057.867 255.30267 255.30267 51880.626 51880.626 17007.033 17007.033 933000 -64991.541 -64991.541 -65056.414 -65056.414 251.06515 251.06515 51806.197 51806.197 40931.046 40931.046 Loop time of 11.4465 on 1 procs for 1000 steps with 2000 atoms Performance: 7.548 ns/day, 3.180 hours/ns, 87.363 timesteps/s, 174.726 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.291 | 11.291 | 11.291 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063483 | 0.063483 | 0.063483 | 0.0 | 0.55 Output | 3.6859e-05 | 3.6859e-05 | 3.6859e-05 | 0.0 | 0.00 Modify | 0.073085 | 0.073085 | 0.073085 | 0.0 | 0.64 Other | | 0.01932 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79546e+06 ave 2.79546e+06 max 2.79546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795462 Ave neighs/atom = 1397.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151556325105, Press = 71.4964729223925 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 933000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 933000 -64991.541 -64991.541 -65056.414 -65056.414 251.06515 251.06515 51806.197 51806.197 40931.046 40931.046 934000 -64993.677 -64993.677 -65059.287 -65059.287 253.91623 253.91623 51900.907 51900.907 10136.874 10136.874 Loop time of 11.2908 on 1 procs for 1000 steps with 2000 atoms Performance: 7.652 ns/day, 3.136 hours/ns, 88.568 timesteps/s, 177.135 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.136 | 11.136 | 11.136 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063412 | 0.063412 | 0.063412 | 0.0 | 0.56 Output | 3.6829e-05 | 3.6829e-05 | 3.6829e-05 | 0.0 | 0.00 Modify | 0.072242 | 0.072242 | 0.072242 | 0.0 | 0.64 Other | | 0.01918 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16581 ave 16581 max 16581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79917e+06 ave 2.79917e+06 max 2.79917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2799170 Ave neighs/atom = 1399.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151898132877, Press = 73.5144794546325 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 934000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 934000 -64993.677 -64993.677 -65059.287 -65059.287 253.91623 253.91623 51900.907 51900.907 10136.874 10136.874 935000 -64990.457 -64990.457 -65057.794 -65057.794 260.60308 260.60308 51898.481 51898.481 11348.288 11348.288 Loop time of 11.1324 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.828 timesteps/s, 179.655 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.981 | 10.981 | 10.981 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061836 | 0.061836 | 0.061836 | 0.0 | 0.56 Output | 4.6186e-05 | 4.6186e-05 | 4.6186e-05 | 0.0 | 0.00 Modify | 0.070975 | 0.070975 | 0.070975 | 0.0 | 0.64 Other | | 0.01888 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7944e+06 ave 2.7944e+06 max 2.7944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794402 Ave neighs/atom = 1397.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152370791993, Press = 76.0004175788439 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 935000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 935000 -64990.457 -64990.457 -65057.794 -65057.794 260.60308 260.60308 51898.481 51898.481 11348.288 11348.288 936000 -64992.184 -64992.184 -65056.922 -65056.922 250.5421 250.5421 51893.376 51893.376 12925.66 12925.66 Loop time of 11.1387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.777 timesteps/s, 179.554 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06229 | 0.06229 | 0.06229 | 0.0 | 0.56 Output | 5.2118e-05 | 5.2118e-05 | 5.2118e-05 | 0.0 | 0.00 Modify | 0.071585 | 0.071585 | 0.071585 | 0.0 | 0.64 Other | | 0.01929 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79473e+06 ave 2.79473e+06 max 2.79473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794734 Ave neighs/atom = 1397.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152261391799, Press = 75.5601321607685 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 936000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 936000 -64992.184 -64992.184 -65056.922 -65056.922 250.5421 250.5421 51893.376 51893.376 12925.66 12925.66 937000 -64991.389 -64991.389 -65058.173 -65058.173 258.46311 258.46311 51928.666 51928.666 1949.452 1949.452 Loop time of 11.4514 on 1 procs for 1000 steps with 2000 atoms Performance: 7.545 ns/day, 3.181 hours/ns, 87.326 timesteps/s, 174.651 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064274 | 0.064274 | 0.064274 | 0.0 | 0.56 Output | 3.9614e-05 | 3.9614e-05 | 3.9614e-05 | 0.0 | 0.00 Modify | 0.07315 | 0.07315 | 0.07315 | 0.0 | 0.64 Other | | 0.02011 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79489e+06 ave 2.79489e+06 max 2.79489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794890 Ave neighs/atom = 1397.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152180316527, Press = 75.3873340481643 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 937000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 937000 -64991.389 -64991.389 -65058.173 -65058.173 258.46311 258.46311 51928.666 51928.666 1949.452 1949.452 938000 -64992.528 -64992.528 -65056.439 -65056.439 247.34287 247.34287 51957.283 51957.283 -6673.9611 -6673.9611 Loop time of 11.349 on 1 procs for 1000 steps with 2000 atoms Performance: 7.613 ns/day, 3.152 hours/ns, 88.114 timesteps/s, 176.228 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.19 | 11.19 | 11.19 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 0.57 Output | 3.7871e-05 | 3.7871e-05 | 3.7871e-05 | 0.0 | 0.00 Modify | 0.073464 | 0.073464 | 0.073464 | 0.0 | 0.65 Other | | 0.02041 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79318e+06 ave 2.79318e+06 max 2.79318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793180 Ave neighs/atom = 1396.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151829769951, Press = 72.0837801167741 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 938000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 938000 -64992.528 -64992.528 -65056.439 -65056.439 247.34287 247.34287 51957.283 51957.283 -6673.9611 -6673.9611 939000 -64995.037 -64995.037 -65059.26 -65059.26 248.54982 248.54982 51971.828 51971.828 -11857.454 -11857.454 Loop time of 11.4317 on 1 procs for 1000 steps with 2000 atoms Performance: 7.558 ns/day, 3.175 hours/ns, 87.476 timesteps/s, 174.952 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.271 | 11.271 | 11.271 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066591 | 0.066591 | 0.066591 | 0.0 | 0.58 Output | 3.8643e-05 | 3.8643e-05 | 3.8643e-05 | 0.0 | 0.00 Modify | 0.073266 | 0.073266 | 0.073266 | 0.0 | 0.64 Other | | 0.02044 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79177e+06 ave 2.79177e+06 max 2.79177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791768 Ave neighs/atom = 1395.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151823546047, Press = 68.1397342696134 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 939000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 939000 -64995.037 -64995.037 -65059.26 -65059.26 248.54982 248.54982 51971.828 51971.828 -11857.454 -11857.454 940000 -64989.791 -64989.791 -65055.569 -65055.569 254.56606 254.56606 51952.619 51952.619 -5369.2165 -5369.2165 Loop time of 11.1988 on 1 procs for 1000 steps with 2000 atoms Performance: 7.715 ns/day, 3.111 hours/ns, 89.296 timesteps/s, 178.591 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064175 | 0.064175 | 0.064175 | 0.0 | 0.57 Output | 3.9013e-05 | 3.9013e-05 | 3.9013e-05 | 0.0 | 0.00 Modify | 0.071763 | 0.071763 | 0.071763 | 0.0 | 0.64 Other | | 0.02034 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79076e+06 ave 2.79076e+06 max 2.79076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790756 Ave neighs/atom = 1395.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15124322393, Press = 67.2289323491015 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 940000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 940000 -64989.791 -64989.791 -65055.569 -65055.569 254.56606 254.56606 51952.619 51952.619 -5369.2165 -5369.2165 941000 -64993.045 -64993.045 -65056.89 -65056.89 247.08741 247.08741 51950.998 51950.998 -5056.9786 -5056.9786 Loop time of 11.2961 on 1 procs for 1000 steps with 2000 atoms Performance: 7.649 ns/day, 3.138 hours/ns, 88.526 timesteps/s, 177.052 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.138 | 11.138 | 11.138 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065306 | 0.065306 | 0.065306 | 0.0 | 0.58 Output | 9.3916e-05 | 9.3916e-05 | 9.3916e-05 | 0.0 | 0.00 Modify | 0.072414 | 0.072414 | 0.072414 | 0.0 | 0.64 Other | | 0.02066 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7919e+06 ave 2.7919e+06 max 2.7919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791904 Ave neighs/atom = 1395.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151033645123, Press = 66.916147934183 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 941000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 941000 -64993.045 -64993.045 -65056.89 -65056.89 247.08741 247.08741 51950.998 51950.998 -5056.9786 -5056.9786 942000 -64989.38 -64989.38 -65055.96 -65055.96 257.67171 257.67171 51955.295 51955.295 -6010.8467 -6010.8467 Loop time of 11.8203 on 1 procs for 1000 steps with 2000 atoms Performance: 7.309 ns/day, 3.283 hours/ns, 84.600 timesteps/s, 169.200 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.655 | 11.655 | 11.655 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068074 | 0.068074 | 0.068074 | 0.0 | 0.58 Output | 6.0654e-05 | 6.0654e-05 | 6.0654e-05 | 0.0 | 0.00 Modify | 0.076178 | 0.076178 | 0.076178 | 0.0 | 0.64 Other | | 0.02101 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79203e+06 ave 2.79203e+06 max 2.79203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792032 Ave neighs/atom = 1396.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151013919332, Press = 70.450347493234 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 942000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 942000 -64989.38 -64989.38 -65055.96 -65055.96 257.67171 257.67171 51955.295 51955.295 -6010.8467 -6010.8467 943000 -64991.452 -64991.452 -65057.498 -65057.498 255.60459 255.60459 51978.785 51978.785 -13721.388 -13721.388 Loop time of 11.571 on 1 procs for 1000 steps with 2000 atoms Performance: 7.467 ns/day, 3.214 hours/ns, 86.423 timesteps/s, 172.846 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063883 | 0.063883 | 0.063883 | 0.0 | 0.55 Output | 3.6709e-05 | 3.6709e-05 | 3.6709e-05 | 0.0 | 0.00 Modify | 0.074122 | 0.074122 | 0.074122 | 0.0 | 0.64 Other | | 0.01962 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7919e+06 ave 2.7919e+06 max 2.7919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791900 Ave neighs/atom = 1395.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150663714595, Press = 71.8754908478964 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 943000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 943000 -64991.452 -64991.452 -65057.498 -65057.498 255.60459 255.60459 51978.785 51978.785 -13721.388 -13721.388 944000 -64993.906 -64993.906 -65057.313 -65057.313 245.39275 245.39275 51953.878 51953.878 -6156.1681 -6156.1681 Loop time of 11.6394 on 1 procs for 1000 steps with 2000 atoms Performance: 7.423 ns/day, 3.233 hours/ns, 85.915 timesteps/s, 171.830 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.475 | 11.475 | 11.475 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066875 | 0.066875 | 0.066875 | 0.0 | 0.57 Output | 3.6909e-05 | 3.6909e-05 | 3.6909e-05 | 0.0 | 0.00 Modify | 0.075964 | 0.075964 | 0.075964 | 0.0 | 0.65 Other | | 0.02109 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79081e+06 ave 2.79081e+06 max 2.79081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790806 Ave neighs/atom = 1395.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150345981743, Press = 71.6090684472144 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 944000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 944000 -64993.906 -64993.906 -65057.313 -65057.313 245.39275 245.39275 51953.878 51953.878 -6156.1681 -6156.1681 945000 -64991.951 -64991.951 -65056.976 -65056.976 251.65329 251.65329 51924.314 51924.314 2949.8419 2949.8419 Loop time of 11.4087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.573 ns/day, 3.169 hours/ns, 87.652 timesteps/s, 175.305 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.253 | 11.253 | 11.253 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062808 | 0.062808 | 0.062808 | 0.0 | 0.55 Output | 3.8422e-05 | 3.8422e-05 | 3.8422e-05 | 0.0 | 0.00 Modify | 0.073354 | 0.073354 | 0.073354 | 0.0 | 0.64 Other | | 0.01973 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79208e+06 ave 2.79208e+06 max 2.79208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792080 Ave neighs/atom = 1396.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150545758304, Press = 71.0240752164229 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 945000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 945000 -64991.951 -64991.951 -65056.976 -65056.976 251.65329 251.65329 51924.314 51924.314 2949.8419 2949.8419 946000 -64991.127 -64991.127 -65058.025 -65058.025 258.90337 258.90337 51919.933 51919.933 4528.1838 4528.1838 Loop time of 11.7013 on 1 procs for 1000 steps with 2000 atoms Performance: 7.384 ns/day, 3.250 hours/ns, 85.461 timesteps/s, 170.921 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.543 | 11.543 | 11.543 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064398 | 0.064398 | 0.064398 | 0.0 | 0.55 Output | 5.344e-05 | 5.344e-05 | 5.344e-05 | 0.0 | 0.00 Modify | 0.074112 | 0.074112 | 0.074112 | 0.0 | 0.63 Other | | 0.01928 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79326e+06 ave 2.79326e+06 max 2.79326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793258 Ave neighs/atom = 1396.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151092042137, Press = 72.1190185670405 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 946000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 946000 -64991.127 -64991.127 -65058.025 -65058.025 258.90337 258.90337 51919.933 51919.933 4528.1838 4528.1838 947000 -64993.562 -64993.562 -65058.828 -65058.828 252.58633 252.58633 51923.366 51923.366 3371.5372 3371.5372 Loop time of 11.3517 on 1 procs for 1000 steps with 2000 atoms Performance: 7.611 ns/day, 3.153 hours/ns, 88.092 timesteps/s, 176.185 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.196 | 11.196 | 11.196 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06363 | 0.06363 | 0.06363 | 0.0 | 0.56 Output | 4.3061e-05 | 4.3061e-05 | 4.3061e-05 | 0.0 | 0.00 Modify | 0.072887 | 0.072887 | 0.072887 | 0.0 | 0.64 Other | | 0.0195 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79357e+06 ave 2.79357e+06 max 2.79357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793568 Ave neighs/atom = 1396.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15071240071, Press = 73.1934734649325 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 947000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 947000 -64993.562 -64993.562 -65058.828 -65058.828 252.58633 252.58633 51923.366 51923.366 3371.5372 3371.5372 948000 -64990.415 -64990.415 -65057.299 -65057.299 258.84904 258.84904 51883.712 51883.712 16175.919 16175.919 Loop time of 11.4041 on 1 procs for 1000 steps with 2000 atoms Performance: 7.576 ns/day, 3.168 hours/ns, 87.687 timesteps/s, 175.375 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.249 | 11.249 | 11.249 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063069 | 0.063069 | 0.063069 | 0.0 | 0.55 Output | 3.9203e-05 | 3.9203e-05 | 3.9203e-05 | 0.0 | 0.00 Modify | 0.072717 | 0.072717 | 0.072717 | 0.0 | 0.64 Other | | 0.01936 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79352e+06 ave 2.79352e+06 max 2.79352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793522 Ave neighs/atom = 1396.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150787983452, Press = 74.5549767629139 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 948000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 948000 -64990.415 -64990.415 -65057.299 -65057.299 258.84904 258.84904 51883.712 51883.712 16175.919 16175.919 949000 -64992.184 -64992.184 -65059.306 -65059.306 259.77008 259.77008 51912.031 51912.031 6656.4091 6656.4091 Loop time of 11.6819 on 1 procs for 1000 steps with 2000 atoms Performance: 7.396 ns/day, 3.245 hours/ns, 85.602 timesteps/s, 171.205 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.524 | 11.524 | 11.524 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064229 | 0.064229 | 0.064229 | 0.0 | 0.55 Output | 4.4964e-05 | 4.4964e-05 | 4.4964e-05 | 0.0 | 0.00 Modify | 0.074501 | 0.074501 | 0.074501 | 0.0 | 0.64 Other | | 0.0194 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79549e+06 ave 2.79549e+06 max 2.79549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795494 Ave neighs/atom = 1397.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150542877662, Press = 75.6519042217373 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 949000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 949000 -64992.184 -64992.184 -65059.306 -65059.306 259.77008 259.77008 51912.031 51912.031 6656.4091 6656.4091 950000 -64992.34 -64992.34 -65057.451 -65057.451 251.98583 251.98583 51910.837 51910.837 7487.4863 7487.4863 Loop time of 11.4997 on 1 procs for 1000 steps with 2000 atoms Performance: 7.513 ns/day, 3.194 hours/ns, 86.958 timesteps/s, 173.917 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062747 | 0.062747 | 0.062747 | 0.0 | 0.55 Output | 3.9864e-05 | 3.9864e-05 | 3.9864e-05 | 0.0 | 0.00 Modify | 0.072958 | 0.072958 | 0.072958 | 0.0 | 0.63 Other | | 0.01929 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79393e+06 ave 2.79393e+06 max 2.79393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793932 Ave neighs/atom = 1396.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15070428159, Press = 76.5735816377111 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 950000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 950000 -64992.34 -64992.34 -65057.451 -65057.451 251.98583 251.98583 51910.837 51910.837 7487.4863 7487.4863 951000 -64993.852 -64993.852 -65059.424 -65059.424 253.76766 253.76766 51931.423 51931.423 721.3253 721.3253 Loop time of 11.2657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.669 ns/day, 3.129 hours/ns, 88.765 timesteps/s, 177.530 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.112 | 11.112 | 11.112 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062596 | 0.062596 | 0.062596 | 0.0 | 0.56 Output | 4.8932e-05 | 4.8932e-05 | 4.8932e-05 | 0.0 | 0.00 Modify | 0.0713 | 0.0713 | 0.0713 | 0.0 | 0.63 Other | | 0.01934 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79375e+06 ave 2.79375e+06 max 2.79375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793754 Ave neighs/atom = 1396.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150969046912, Press = 78.9026863899227 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 951000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 951000 -64993.852 -64993.852 -65059.424 -65059.424 253.76766 253.76766 51931.423 51931.423 721.3253 721.3253 952000 -64992.624 -64992.624 -65058.099 -65058.099 253.3954 253.3954 51937.821 51937.821 -1181.9434 -1181.9434 Loop time of 11.199 on 1 procs for 1000 steps with 2000 atoms Performance: 7.715 ns/day, 3.111 hours/ns, 89.294 timesteps/s, 178.587 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.045 | 11.045 | 11.045 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062792 | 0.062792 | 0.062792 | 0.0 | 0.56 Output | 3.6298e-05 | 3.6298e-05 | 3.6298e-05 | 0.0 | 0.00 Modify | 0.071805 | 0.071805 | 0.071805 | 0.0 | 0.64 Other | | 0.01949 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79297e+06 ave 2.79297e+06 max 2.79297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792970 Ave neighs/atom = 1396.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15134776586, Press = 77.2217400514052 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 952000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 952000 -64992.624 -64992.624 -65058.099 -65058.099 253.3954 253.3954 51937.821 51937.821 -1181.9434 -1181.9434 953000 -64992.385 -64992.385 -65056.983 -65056.983 250.00199 250.00199 51975.233 51975.233 -12582.554 -12582.554 Loop time of 11.6969 on 1 procs for 1000 steps with 2000 atoms Performance: 7.387 ns/day, 3.249 hours/ns, 85.493 timesteps/s, 170.985 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.532 | 11.532 | 11.532 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068468 | 0.068468 | 0.068468 | 0.0 | 0.59 Output | 3.6769e-05 | 3.6769e-05 | 3.6769e-05 | 0.0 | 0.00 Modify | 0.075141 | 0.075141 | 0.075141 | 0.0 | 0.64 Other | | 0.02139 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79271e+06 ave 2.79271e+06 max 2.79271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792708 Ave neighs/atom = 1396.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151308676532, Press = 73.3921103039721 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 953000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 953000 -64992.385 -64992.385 -65056.983 -65056.983 250.00199 250.00199 51975.233 51975.233 -12582.554 -12582.554 954000 -64990.445 -64990.445 -65056.232 -65056.232 254.60343 254.60343 51950.412 51950.412 -4681.3322 -4681.3322 Loop time of 11.299 on 1 procs for 1000 steps with 2000 atoms Performance: 7.647 ns/day, 3.139 hours/ns, 88.504 timesteps/s, 177.007 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.136 | 11.136 | 11.136 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067399 | 0.067399 | 0.067399 | 0.0 | 0.60 Output | 3.9424e-05 | 3.9424e-05 | 3.9424e-05 | 0.0 | 0.00 Modify | 0.073995 | 0.073995 | 0.073995 | 0.0 | 0.65 Other | | 0.02198 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79082e+06 ave 2.79082e+06 max 2.79082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790824 Ave neighs/atom = 1395.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151544319389, Press = 73.9029298801361 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 954000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 954000 -64990.445 -64990.445 -65056.232 -65056.232 254.60343 254.60343 51950.412 51950.412 -4681.3322 -4681.3322 955000 -64992.966 -64992.966 -65057.308 -65057.308 249.0133 249.0133 51952.477 51952.477 -5797.5226 -5797.5226 Loop time of 11.2876 on 1 procs for 1000 steps with 2000 atoms Performance: 7.654 ns/day, 3.135 hours/ns, 88.593 timesteps/s, 177.186 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065694 | 0.065694 | 0.065694 | 0.0 | 0.58 Output | 3.8301e-05 | 3.8301e-05 | 3.8301e-05 | 0.0 | 0.00 Modify | 0.072556 | 0.072556 | 0.072556 | 0.0 | 0.64 Other | | 0.0207 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791936 Ave neighs/atom = 1395.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15157558844, Press = 77.3392628373899 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 955000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 955000 -64992.966 -64992.966 -65057.308 -65057.308 249.0133 249.0133 51952.477 51952.477 -5797.5226 -5797.5226 956000 -64992.513 -64992.513 -65055.962 -65055.962 245.55426 245.55426 52008.236 52008.236 -22761.601 -22761.601 Loop time of 11.5141 on 1 procs for 1000 steps with 2000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.850 timesteps/s, 173.700 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.356 | 11.356 | 11.356 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064634 | 0.064634 | 0.064634 | 0.0 | 0.56 Output | 4.6407e-05 | 4.6407e-05 | 4.6407e-05 | 0.0 | 0.00 Modify | 0.073762 | 0.073762 | 0.073762 | 0.0 | 0.64 Other | | 0.0201 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79196e+06 ave 2.79196e+06 max 2.79196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791960 Ave neighs/atom = 1395.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150935101403, Press = 75.0119416302064 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 956000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 956000 -64992.513 -64992.513 -65055.962 -65055.962 245.55426 245.55426 52008.236 52008.236 -22761.601 -22761.601 957000 -64993.85 -64993.85 -65057.734 -65057.734 247.23938 247.23938 51943.339 51943.339 -2873.4466 -2873.4466 Loop time of 11.3097 on 1 procs for 1000 steps with 2000 atoms Performance: 7.639 ns/day, 3.142 hours/ns, 88.420 timesteps/s, 176.839 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.153 | 11.153 | 11.153 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063151 | 0.063151 | 0.063151 | 0.0 | 0.56 Output | 5.4021e-05 | 5.4021e-05 | 5.4021e-05 | 0.0 | 0.00 Modify | 0.073043 | 0.073043 | 0.073043 | 0.0 | 0.65 Other | | 0.02003 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7893e+06 ave 2.7893e+06 max 2.7893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789302 Ave neighs/atom = 1394.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150994959153, Press = 74.0449053166045 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 957000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 957000 -64993.85 -64993.85 -65057.734 -65057.734 247.23938 247.23938 51943.339 51943.339 -2873.4466 -2873.4466 958000 -64995.067 -64995.067 -65059.743 -65059.743 250.30261 250.30261 51947.887 51947.887 -4588.3513 -4588.3513 Loop time of 11.6091 on 1 procs for 1000 steps with 2000 atoms Performance: 7.442 ns/day, 3.225 hours/ns, 86.139 timesteps/s, 172.279 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.446 | 11.446 | 11.446 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066619 | 0.066619 | 0.066619 | 0.0 | 0.57 Output | 3.9574e-05 | 3.9574e-05 | 3.9574e-05 | 0.0 | 0.00 Modify | 0.075148 | 0.075148 | 0.075148 | 0.0 | 0.65 Other | | 0.02163 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79197e+06 ave 2.79197e+06 max 2.79197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791972 Ave neighs/atom = 1395.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150678664685, Press = 76.5771388809767 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 958000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 958000 -64995.067 -64995.067 -65059.743 -65059.743 250.30261 250.30261 51947.887 51947.887 -4588.3513 -4588.3513 959000 -64992.949 -64992.949 -65059.145 -65059.145 256.18699 256.18699 51931.564 51931.564 651.89119 651.89119 Loop time of 11.262 on 1 procs for 1000 steps with 2000 atoms Performance: 7.672 ns/day, 3.128 hours/ns, 88.794 timesteps/s, 177.588 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065305 | 0.065305 | 0.065305 | 0.0 | 0.58 Output | 3.8292e-05 | 3.8292e-05 | 3.8292e-05 | 0.0 | 0.00 Modify | 0.07339 | 0.07339 | 0.07339 | 0.0 | 0.65 Other | | 0.02059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79217e+06 ave 2.79217e+06 max 2.79217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792170 Ave neighs/atom = 1396.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150573210819, Press = 75.9688985483434 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 959000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 959000 -64992.949 -64992.949 -65059.145 -65059.145 256.18699 256.18699 51931.564 51931.564 651.89119 651.89119 960000 -64993.467 -64993.467 -65057.841 -65057.841 249.13398 249.13398 51915.522 51915.522 5891.9335 5891.9335 Loop time of 11.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 7.525 ns/day, 3.189 hours/ns, 87.097 timesteps/s, 174.194 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.319 | 11.319 | 11.319 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06671 | 0.06671 | 0.06671 | 0.0 | 0.58 Output | 3.8351e-05 | 3.8351e-05 | 3.8351e-05 | 0.0 | 0.00 Modify | 0.074951 | 0.074951 | 0.074951 | 0.0 | 0.65 Other | | 0.021 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79293e+06 ave 2.79293e+06 max 2.79293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792926 Ave neighs/atom = 1396.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150794304529, Press = 75.0451320253107 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 960000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 960000 -64993.467 -64993.467 -65057.841 -65057.841 249.13398 249.13398 51915.522 51915.522 5891.9335 5891.9335 961000 -64993.73 -64993.73 -65059.027 -65059.027 252.70658 252.70658 51909.909 51909.909 7673.3325 7673.3325 Loop time of 11.681 on 1 procs for 1000 steps with 2000 atoms Performance: 7.397 ns/day, 3.245 hours/ns, 85.609 timesteps/s, 171.219 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.516 | 11.516 | 11.516 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068117 | 0.068117 | 0.068117 | 0.0 | 0.58 Output | 3.7921e-05 | 3.7921e-05 | 3.7921e-05 | 0.0 | 0.00 Modify | 0.075844 | 0.075844 | 0.075844 | 0.0 | 0.65 Other | | 0.02135 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79368e+06 ave 2.79368e+06 max 2.79368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793678 Ave neighs/atom = 1396.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150778530759, Press = 75.1153257970191 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 961000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 961000 -64993.73 -64993.73 -65059.027 -65059.027 252.70658 252.70658 51909.909 51909.909 7673.3325 7673.3325 962000 -64993.937 -64993.937 -65056.948 -65056.948 243.86198 243.86198 51903.656 51903.656 9849.2646 9849.2646 Loop time of 11.5551 on 1 procs for 1000 steps with 2000 atoms Performance: 7.477 ns/day, 3.210 hours/ns, 86.542 timesteps/s, 173.084 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.389 | 11.389 | 11.389 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06959 | 0.06959 | 0.06959 | 0.0 | 0.60 Output | 6.3799e-05 | 6.3799e-05 | 6.3799e-05 | 0.0 | 0.00 Modify | 0.07482 | 0.07482 | 0.07482 | 0.0 | 0.65 Other | | 0.02171 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79408e+06 ave 2.79408e+06 max 2.79408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794076 Ave neighs/atom = 1397.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150978867012, Press = 79.0911220025999 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 962000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 962000 -64993.937 -64993.937 -65056.948 -65056.948 243.86198 243.86198 51903.656 51903.656 9849.2646 9849.2646 963000 -64992.299 -64992.299 -65057.813 -65057.813 253.54683 253.54683 51876.635 51876.635 18346.888 18346.888 Loop time of 11.1766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.730 ns/day, 3.105 hours/ns, 89.472 timesteps/s, 178.945 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065255 | 0.065255 | 0.065255 | 0.0 | 0.58 Output | 4.3722e-05 | 4.3722e-05 | 4.3722e-05 | 0.0 | 0.00 Modify | 0.071991 | 0.071991 | 0.071991 | 0.0 | 0.64 Other | | 0.02073 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79406e+06 ave 2.79406e+06 max 2.79406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794060 Ave neighs/atom = 1397.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15115902442, Press = 76.8215410657503 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 963000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 963000 -64992.299 -64992.299 -65057.813 -65057.813 253.54683 253.54683 51876.635 51876.635 18346.888 18346.888 964000 -64992.38 -64992.38 -65056.442 -65056.442 247.92589 247.92589 51908.687 51908.687 8237.5342 8237.5342 Loop time of 11.523 on 1 procs for 1000 steps with 2000 atoms Performance: 7.498 ns/day, 3.201 hours/ns, 86.783 timesteps/s, 173.567 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.365 | 11.365 | 11.365 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06461 | 0.06461 | 0.06461 | 0.0 | 0.56 Output | 4.4684e-05 | 4.4684e-05 | 4.4684e-05 | 0.0 | 0.00 Modify | 0.073555 | 0.073555 | 0.073555 | 0.0 | 0.64 Other | | 0.02005 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79557e+06 ave 2.79557e+06 max 2.79557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795566 Ave neighs/atom = 1397.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151139561617, Press = 79.9774904538766 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 964000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 964000 -64992.38 -64992.38 -65056.442 -65056.442 247.92589 247.92589 51908.687 51908.687 8237.5342 8237.5342 965000 -64992.028 -64992.028 -65057.479 -65057.479 253.30298 253.30298 51900.836 51900.836 10613.547 10613.547 Loop time of 11.2354 on 1 procs for 1000 steps with 2000 atoms Performance: 7.690 ns/day, 3.121 hours/ns, 89.004 timesteps/s, 178.008 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062935 | 0.062935 | 0.062935 | 0.0 | 0.56 Output | 4.3611e-05 | 4.3611e-05 | 4.3611e-05 | 0.0 | 0.00 Modify | 0.071731 | 0.071731 | 0.071731 | 0.0 | 0.64 Other | | 0.01935 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79397e+06 ave 2.79397e+06 max 2.79397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793970 Ave neighs/atom = 1396.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151123135207, Press = 80.5647849681858 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 965000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 965000 -64992.028 -64992.028 -65057.479 -65057.479 253.30298 253.30298 51900.836 51900.836 10613.547 10613.547 966000 -64992.284 -64992.284 -65058.679 -65058.679 256.95559 256.95559 51893.347 51893.347 13049.845 13049.845 Loop time of 11.5519 on 1 procs for 1000 steps with 2000 atoms Performance: 7.479 ns/day, 3.209 hours/ns, 86.566 timesteps/s, 173.132 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.407 | 11.407 | 11.407 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058938 | 0.058938 | 0.058938 | 0.0 | 0.51 Output | 3.7069e-05 | 3.7069e-05 | 3.7069e-05 | 0.0 | 0.00 Modify | 0.070456 | 0.070456 | 0.070456 | 0.0 | 0.61 Other | | 0.0159 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79442e+06 ave 2.79442e+06 max 2.79442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794418 Ave neighs/atom = 1397.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151093175074, Press = 79.4089422796612 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 966000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 966000 -64992.284 -64992.284 -65058.679 -65058.679 256.95559 256.95559 51893.347 51893.347 13049.845 13049.845 967000 -64987.903 -64987.903 -65054.071 -65054.071 256.07729 256.07729 51926.519 51926.519 3235.616 3235.616 Loop time of 11.2627 on 1 procs for 1000 steps with 2000 atoms Performance: 7.671 ns/day, 3.129 hours/ns, 88.789 timesteps/s, 177.578 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.114 | 11.114 | 11.114 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060283 | 0.060283 | 0.060283 | 0.0 | 0.54 Output | 5.2909e-05 | 5.2909e-05 | 5.2909e-05 | 0.0 | 0.00 Modify | 0.070621 | 0.070621 | 0.070621 | 0.0 | 0.63 Other | | 0.01762 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79463e+06 ave 2.79463e+06 max 2.79463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794630 Ave neighs/atom = 1397.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151640324016, Press = 79.1372192635626 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 967000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 967000 -64987.903 -64987.903 -65054.071 -65054.071 256.07729 256.07729 51926.519 51926.519 3235.616 3235.616 968000 -64990.498 -64990.498 -65056.928 -65056.928 257.09307 257.09307 51947.007 51947.007 -3774.8329 -3774.8329 Loop time of 11.2878 on 1 procs for 1000 steps with 2000 atoms Performance: 7.654 ns/day, 3.136 hours/ns, 88.591 timesteps/s, 177.182 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061464 | 0.061464 | 0.061464 | 0.0 | 0.54 Output | 0.00013121 | 0.00013121 | 0.00013121 | 0.0 | 0.00 Modify | 0.071448 | 0.071448 | 0.071448 | 0.0 | 0.63 Other | | 0.01807 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79306e+06 ave 2.79306e+06 max 2.79306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793064 Ave neighs/atom = 1396.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151892335473, Press = 81.3381752224806 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 968000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 968000 -64990.498 -64990.498 -65056.928 -65056.928 257.09307 257.09307 51947.007 51947.007 -3774.8329 -3774.8329 969000 -64992.772 -64992.772 -65057.885 -65057.885 251.99327 251.99327 51943.302 51943.302 -2861.2839 -2861.2839 Loop time of 11.2299 on 1 procs for 1000 steps with 2000 atoms Performance: 7.694 ns/day, 3.119 hours/ns, 89.048 timesteps/s, 178.096 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.075 | 11.075 | 11.075 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063384 | 0.063384 | 0.063384 | 0.0 | 0.56 Output | 3.774e-05 | 3.774e-05 | 3.774e-05 | 0.0 | 0.00 Modify | 0.07109 | 0.07109 | 0.07109 | 0.0 | 0.63 Other | | 0.02072 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79195e+06 ave 2.79195e+06 max 2.79195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791948 Ave neighs/atom = 1395.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152090909525, Press = 84.6350006072441 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 969000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 969000 -64992.772 -64992.772 -65057.885 -65057.885 251.99327 251.99327 51943.302 51943.302 -2861.2839 -2861.2839 970000 -64988.523 -64988.523 -65055.601 -65055.601 259.59824 259.59824 51992.063 51992.063 -17689.485 -17689.485 Loop time of 11.2457 on 1 procs for 1000 steps with 2000 atoms Performance: 7.683 ns/day, 3.124 hours/ns, 88.923 timesteps/s, 177.845 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.097 | 11.097 | 11.097 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060101 | 0.060101 | 0.060101 | 0.0 | 0.53 Output | 0.00011172 | 0.00011172 | 0.00011172 | 0.0 | 0.00 Modify | 0.070867 | 0.070867 | 0.070867 | 0.0 | 0.63 Other | | 0.01721 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792454 Ave neighs/atom = 1396.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152297233173, Press = 81.8636044820745 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 970000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 970000 -64988.523 -64988.523 -65055.601 -65055.601 259.59824 259.59824 51992.063 51992.063 -17689.485 -17689.485 971000 -64990.989 -64990.989 -65057.018 -65057.018 255.53966 255.53966 51983.68 51983.68 -15151.496 -15151.496 Loop time of 11.2848 on 1 procs for 1000 steps with 2000 atoms Performance: 7.656 ns/day, 3.135 hours/ns, 88.615 timesteps/s, 177.230 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.139 | 11.139 | 11.139 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059348 | 0.059348 | 0.059348 | 0.0 | 0.53 Output | 3.729e-05 | 3.729e-05 | 3.729e-05 | 0.0 | 0.00 Modify | 0.069904 | 0.069904 | 0.069904 | 0.0 | 0.62 Other | | 0.01682 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79001e+06 ave 2.79001e+06 max 2.79001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790012 Ave neighs/atom = 1395.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152008608319, Press = 77.0089773479291 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 971000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 971000 -64990.989 -64990.989 -65057.018 -65057.018 255.53966 255.53966 51983.68 51983.68 -15151.496 -15151.496 972000 -64990.436 -64990.436 -65057.609 -65057.609 259.96515 259.96515 51956.415 51956.415 -6827.699 -6827.699 Loop time of 11.1867 on 1 procs for 1000 steps with 2000 atoms Performance: 7.723 ns/day, 3.107 hours/ns, 89.392 timesteps/s, 178.784 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.033 | 11.033 | 11.033 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063211 | 0.063211 | 0.063211 | 0.0 | 0.57 Output | 5.5293e-05 | 5.5293e-05 | 5.5293e-05 | 0.0 | 0.00 Modify | 0.071396 | 0.071396 | 0.071396 | 0.0 | 0.64 Other | | 0.01942 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79042e+06 ave 2.79042e+06 max 2.79042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790420 Ave neighs/atom = 1395.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152061317259, Press = 74.9236916247212 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 972000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 972000 -64990.436 -64990.436 -65057.609 -65057.609 259.96515 259.96515 51956.415 51956.415 -6827.699 -6827.699 973000 -64992.991 -64992.991 -65057.012 -65057.012 247.7688 247.7688 51937.485 51937.485 -945.70694 -945.70694 Loop time of 11.2171 on 1 procs for 1000 steps with 2000 atoms Performance: 7.703 ns/day, 3.116 hours/ns, 89.149 timesteps/s, 178.299 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067387 | 0.067387 | 0.067387 | 0.0 | 0.60 Output | 5.1637e-05 | 5.1637e-05 | 5.1637e-05 | 0.0 | 0.00 Modify | 0.073165 | 0.073165 | 0.073165 | 0.0 | 0.65 Other | | 0.0218 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79172e+06 ave 2.79172e+06 max 2.79172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791716 Ave neighs/atom = 1395.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152414826689, Press = 78.9984749350892 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 973000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 973000 -64992.991 -64992.991 -65057.012 -65057.012 247.7688 247.7688 51937.485 51937.485 -945.70694 -945.70694 974000 -64994.797 -64994.797 -65059.606 -65059.606 250.82028 250.82028 51942.928 51942.928 -2998.5348 -2998.5348 Loop time of 11.248 on 1 procs for 1000 steps with 2000 atoms Performance: 7.681 ns/day, 3.124 hours/ns, 88.905 timesteps/s, 177.810 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.087 | 11.087 | 11.087 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066699 | 0.066699 | 0.066699 | 0.0 | 0.59 Output | 5.1877e-05 | 5.1877e-05 | 5.1877e-05 | 0.0 | 0.00 Modify | 0.072685 | 0.072685 | 0.072685 | 0.0 | 0.65 Other | | 0.02161 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792456 Ave neighs/atom = 1396.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152322238487, Press = 80.0682124427017 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 974000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 974000 -64994.797 -64994.797 -65059.606 -65059.606 250.82028 250.82028 51942.928 51942.928 -2998.5348 -2998.5348 975000 -64989.855 -64989.855 -65057.574 -65057.574 262.07876 262.07876 51929.086 51929.086 2004.3402 2004.3402 Loop time of 11.3839 on 1 procs for 1000 steps with 2000 atoms Performance: 7.590 ns/day, 3.162 hours/ns, 87.844 timesteps/s, 175.687 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.222 | 11.222 | 11.222 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06748 | 0.06748 | 0.06748 | 0.0 | 0.59 Output | 3.788e-05 | 3.788e-05 | 3.788e-05 | 0.0 | 0.00 Modify | 0.073261 | 0.073261 | 0.073261 | 0.0 | 0.64 Other | | 0.02143 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79253e+06 ave 2.79253e+06 max 2.79253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792534 Ave neighs/atom = 1396.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152497963645, Press = 82.9577961087811 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 975000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 975000 -64989.855 -64989.855 -65057.574 -65057.574 262.07876 262.07876 51929.086 51929.086 2004.3402 2004.3402 976000 -64991.148 -64991.148 -65057.082 -65057.082 255.16976 255.16976 51917.609 51917.609 5187.3306 5187.3306 Loop time of 11.277 on 1 procs for 1000 steps with 2000 atoms Performance: 7.662 ns/day, 3.133 hours/ns, 88.676 timesteps/s, 177.352 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.116 | 11.116 | 11.116 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066524 | 0.066524 | 0.066524 | 0.0 | 0.59 Output | 0.00013635 | 0.00013635 | 0.00013635 | 0.0 | 0.00 Modify | 0.073175 | 0.073175 | 0.073175 | 0.0 | 0.65 Other | | 0.02128 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79267e+06 ave 2.79267e+06 max 2.79267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792672 Ave neighs/atom = 1396.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152470419882, Press = 83.7481981471385 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 976000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 976000 -64991.148 -64991.148 -65057.082 -65057.082 255.16976 255.16976 51917.609 51917.609 5187.3306 5187.3306 977000 -64991.39 -64991.39 -65059.203 -65059.203 262.4411 262.4411 51916.46 51916.46 5375.5512 5375.5512 Loop time of 11.2434 on 1 procs for 1000 steps with 2000 atoms Performance: 7.684 ns/day, 3.123 hours/ns, 88.941 timesteps/s, 177.881 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.088 | 11.088 | 11.088 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063791 | 0.063791 | 0.063791 | 0.0 | 0.57 Output | 3.8963e-05 | 3.8963e-05 | 3.8963e-05 | 0.0 | 0.00 Modify | 0.071743 | 0.071743 | 0.071743 | 0.0 | 0.64 Other | | 0.01985 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79372e+06 ave 2.79372e+06 max 2.79372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793724 Ave neighs/atom = 1396.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152289511948, Press = 80.5070271620263 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 977000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 977000 -64991.39 -64991.39 -65059.203 -65059.203 262.4411 262.4411 51916.46 51916.46 5375.5512 5375.5512 978000 -64989.5 -64989.5 -65056.667 -65056.667 259.94283 259.94283 51887.433 51887.433 14990.316 14990.316 Loop time of 11.1736 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.104 hours/ns, 89.497 timesteps/s, 178.993 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.018 | 11.018 | 11.018 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064146 | 0.064146 | 0.064146 | 0.0 | 0.57 Output | 5.5013e-05 | 5.5013e-05 | 5.5013e-05 | 0.0 | 0.00 Modify | 0.071553 | 0.071553 | 0.071553 | 0.0 | 0.64 Other | | 0.02021 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79357e+06 ave 2.79357e+06 max 2.79357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793568 Ave neighs/atom = 1396.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152911488916, Press = 80.1061144183947 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 978000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 978000 -64989.5 -64989.5 -65056.667 -65056.667 259.94283 259.94283 51887.433 51887.433 14990.316 14990.316 979000 -64992.119 -64992.119 -65056.985 -65056.985 251.03906 251.03906 51895.995 51895.995 12020.517 12020.517 Loop time of 11.1892 on 1 procs for 1000 steps with 2000 atoms Performance: 7.722 ns/day, 3.108 hours/ns, 89.372 timesteps/s, 178.744 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061933 | 0.061933 | 0.061933 | 0.0 | 0.55 Output | 4.4503e-05 | 4.4503e-05 | 4.4503e-05 | 0.0 | 0.00 Modify | 0.070896 | 0.070896 | 0.070896 | 0.0 | 0.63 Other | | 0.01902 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79488e+06 ave 2.79488e+06 max 2.79488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794884 Ave neighs/atom = 1397.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152787993303, Press = 81.4515006445751 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 979000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 979000 -64992.119 -64992.119 -65056.985 -65056.985 251.03906 251.03906 51895.995 51895.995 12020.517 12020.517 980000 -64990.95 -64990.95 -65058.203 -65058.203 260.27829 260.27829 51912.704 51912.704 7013.3533 7013.3533 Loop time of 11.2828 on 1 procs for 1000 steps with 2000 atoms Performance: 7.658 ns/day, 3.134 hours/ns, 88.630 timesteps/s, 177.260 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.122 | 11.122 | 11.122 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06628 | 0.06628 | 0.06628 | 0.0 | 0.59 Output | 4.0215e-05 | 4.0215e-05 | 4.0215e-05 | 0.0 | 0.00 Modify | 0.073843 | 0.073843 | 0.073843 | 0.0 | 0.65 Other | | 0.02097 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7949e+06 ave 2.7949e+06 max 2.7949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794904 Ave neighs/atom = 1397.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153105584922, Press = 84.8116873645112 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 980000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 980000 -64990.95 -64990.95 -65058.203 -65058.203 260.27829 260.27829 51912.704 51912.704 7013.3533 7013.3533 981000 -64992.879 -64992.879 -65058.697 -65058.697 254.72198 254.72198 51930.334 51930.334 1091.6296 1091.6296 Loop time of 11.6329 on 1 procs for 1000 steps with 2000 atoms Performance: 7.427 ns/day, 3.231 hours/ns, 85.963 timesteps/s, 171.926 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068717 | 0.068717 | 0.068717 | 0.0 | 0.59 Output | 4.1007e-05 | 4.1007e-05 | 4.1007e-05 | 0.0 | 0.00 Modify | 0.07493 | 0.07493 | 0.07493 | 0.0 | 0.64 Other | | 0.0214 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79384e+06 ave 2.79384e+06 max 2.79384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793842 Ave neighs/atom = 1396.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152895645063, Press = 82.3213494741448 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 981000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 981000 -64992.879 -64992.879 -65058.697 -65058.697 254.72198 254.72198 51930.334 51930.334 1091.6296 1091.6296 982000 -64992.574 -64992.574 -65056.168 -65056.168 246.11854 246.11854 51921.668 51921.668 4321.532 4321.532 Loop time of 11.3743 on 1 procs for 1000 steps with 2000 atoms Performance: 7.596 ns/day, 3.160 hours/ns, 87.917 timesteps/s, 175.834 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.212 | 11.212 | 11.212 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067104 | 0.067104 | 0.067104 | 0.0 | 0.59 Output | 7.4019e-05 | 7.4019e-05 | 7.4019e-05 | 0.0 | 0.00 Modify | 0.073449 | 0.073449 | 0.073449 | 0.0 | 0.65 Other | | 0.02126 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79313e+06 ave 2.79313e+06 max 2.79313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793128 Ave neighs/atom = 1396.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152506307086, Press = 84.2910832988146 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 982000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 982000 -64992.574 -64992.574 -65056.168 -65056.168 246.11854 246.11854 51921.668 51921.668 4321.532 4321.532 983000 -64990.772 -64990.772 -65056.212 -65056.212 253.25777 253.25777 51938.156 51938.156 -1013.5763 -1013.5763 Loop time of 11.3651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.602 ns/day, 3.157 hours/ns, 87.989 timesteps/s, 175.978 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.203 | 11.203 | 11.203 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067317 | 0.067317 | 0.067317 | 0.0 | 0.59 Output | 5.2959e-05 | 5.2959e-05 | 5.2959e-05 | 0.0 | 0.00 Modify | 0.0734 | 0.0734 | 0.0734 | 0.0 | 0.65 Other | | 0.02116 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79354e+06 ave 2.79354e+06 max 2.79354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793536 Ave neighs/atom = 1396.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15252784807, Press = 86.2762057002868 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 983000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 983000 -64990.772 -64990.772 -65056.212 -65056.212 253.25777 253.25777 51938.156 51938.156 -1013.5763 -1013.5763 984000 -64990.356 -64990.356 -65056.9 -65056.9 257.53506 257.53506 51939.341 51939.341 -1371.232 -1371.232 Loop time of 11.2374 on 1 procs for 1000 steps with 2000 atoms Performance: 7.689 ns/day, 3.122 hours/ns, 88.988 timesteps/s, 177.976 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.078 | 11.078 | 11.078 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066117 | 0.066117 | 0.066117 | 0.0 | 0.59 Output | 3.6098e-05 | 3.6098e-05 | 3.6098e-05 | 0.0 | 0.00 Modify | 0.072266 | 0.072266 | 0.072266 | 0.0 | 0.64 Other | | 0.02075 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79256e+06 ave 2.79256e+06 max 2.79256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792564 Ave neighs/atom = 1396.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152467739802, Press = 88.4961691076698 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 984000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 984000 -64990.356 -64990.356 -65056.9 -65056.9 257.53506 257.53506 51939.341 51939.341 -1371.232 -1371.232 985000 -64992.552 -64992.552 -65057.832 -65057.832 252.63699 252.63699 51947.652 51947.652 -4210.9545 -4210.9545 Loop time of 11.5733 on 1 procs for 1000 steps with 2000 atoms Performance: 7.465 ns/day, 3.215 hours/ns, 86.406 timesteps/s, 172.811 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.408 | 11.408 | 11.408 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068886 | 0.068886 | 0.068886 | 0.0 | 0.60 Output | 3.9044e-05 | 3.9044e-05 | 3.9044e-05 | 0.0 | 0.00 Modify | 0.075024 | 0.075024 | 0.075024 | 0.0 | 0.65 Other | | 0.02151 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79255e+06 ave 2.79255e+06 max 2.79255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792552 Ave neighs/atom = 1396.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152379755478, Press = 92.4863063848395 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 985000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 985000 -64992.552 -64992.552 -65057.832 -65057.832 252.63699 252.63699 51947.652 51947.652 -4210.9545 -4210.9545 986000 -64993.66 -64993.66 -65058.782 -65058.782 252.03166 252.03166 51955.573 51955.573 -6782.1599 -6782.1599 Loop time of 11.4983 on 1 procs for 1000 steps with 2000 atoms Performance: 7.514 ns/day, 3.194 hours/ns, 86.969 timesteps/s, 173.939 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.333 | 11.333 | 11.333 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068541 | 0.068541 | 0.068541 | 0.0 | 0.60 Output | 8.2565e-05 | 8.2565e-05 | 8.2565e-05 | 0.0 | 0.00 Modify | 0.075236 | 0.075236 | 0.075236 | 0.0 | 0.65 Other | | 0.02165 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79211e+06 ave 2.79211e+06 max 2.79211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792108 Ave neighs/atom = 1396.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152616735354, Press = 93.6585060692708 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 986000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 986000 -64993.66 -64993.66 -65058.782 -65058.782 252.03166 252.03166 51955.573 51955.573 -6782.1599 -6782.1599 987000 -64993.569 -64993.569 -65057.874 -65057.874 248.86788 248.86788 51955.106 51955.106 -6606.8471 -6606.8471 Loop time of 11.6184 on 1 procs for 1000 steps with 2000 atoms Performance: 7.436 ns/day, 3.227 hours/ns, 86.071 timesteps/s, 172.141 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.451 | 11.451 | 11.451 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068664 | 0.068664 | 0.068664 | 0.0 | 0.59 Output | 3.5346e-05 | 3.5346e-05 | 3.5346e-05 | 0.0 | 0.00 Modify | 0.075715 | 0.075715 | 0.075715 | 0.0 | 0.65 Other | | 0.02248 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7919e+06 ave 2.7919e+06 max 2.7919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791900 Ave neighs/atom = 1395.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152371392871, Press = 92.2509720982007 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 987000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 987000 -64993.569 -64993.569 -65057.874 -65057.874 248.86788 248.86788 51955.106 51955.106 -6606.8471 -6606.8471 988000 -64991.309 -64991.309 -65057.696 -65057.696 256.92461 256.92461 51979.231 51979.231 -13999.312 -13999.312 Loop time of 11.4611 on 1 procs for 1000 steps with 2000 atoms Performance: 7.539 ns/day, 3.184 hours/ns, 87.251 timesteps/s, 174.503 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069289 | 0.069289 | 0.069289 | 0.0 | 0.60 Output | 5.1787e-05 | 5.1787e-05 | 5.1787e-05 | 0.0 | 0.00 Modify | 0.075446 | 0.075446 | 0.075446 | 0.0 | 0.66 Other | | 0.02194 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791942 Ave neighs/atom = 1395.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152781657877, Press = 89.9101570230907 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 988000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 988000 -64991.309 -64991.309 -65057.696 -65057.696 256.92461 256.92461 51979.231 51979.231 -13999.312 -13999.312 989000 -64991.289 -64991.289 -65057.401 -65057.401 255.86029 255.86029 51973.131 51973.131 -12085.436 -12085.436 Loop time of 11.4373 on 1 procs for 1000 steps with 2000 atoms Performance: 7.554 ns/day, 3.177 hours/ns, 87.433 timesteps/s, 174.866 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067083 | 0.067083 | 0.067083 | 0.0 | 0.59 Output | 4.3561e-05 | 4.3561e-05 | 4.3561e-05 | 0.0 | 0.00 Modify | 0.074077 | 0.074077 | 0.074077 | 0.0 | 0.65 Other | | 0.02148 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79074e+06 ave 2.79074e+06 max 2.79074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790740 Ave neighs/atom = 1395.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152843496027, Press = 84.7049948727681 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 989000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 989000 -64991.289 -64991.289 -65057.401 -65057.401 255.86029 255.86029 51973.131 51973.131 -12085.436 -12085.436 990000 -64992.322 -64992.322 -65057.146 -65057.146 250.87627 250.87627 51943.547 51943.547 -2808.7955 -2808.7955 Loop time of 11.6089 on 1 procs for 1000 steps with 2000 atoms Performance: 7.443 ns/day, 3.225 hours/ns, 86.141 timesteps/s, 172.281 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069798 | 0.069798 | 0.069798 | 0.0 | 0.60 Output | 3.7531e-05 | 3.7531e-05 | 3.7531e-05 | 0.0 | 0.00 Modify | 0.075163 | 0.075163 | 0.075163 | 0.0 | 0.65 Other | | 0.02234 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7911e+06 ave 2.7911e+06 max 2.7911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791102 Ave neighs/atom = 1395.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153571092481, Press = 81.4850960069402 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 990000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 990000 -64992.322 -64992.322 -65057.146 -65057.146 250.87627 250.87627 51943.547 51943.547 -2808.7955 -2808.7955 991000 -64990.399 -64990.399 -65056.575 -65056.575 256.10761 256.10761 51936.095 51936.095 -342.33148 -342.33148 Loop time of 11.5052 on 1 procs for 1000 steps with 2000 atoms Performance: 7.510 ns/day, 3.196 hours/ns, 86.917 timesteps/s, 173.835 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.338 | 11.338 | 11.338 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069084 | 0.069084 | 0.069084 | 0.0 | 0.60 Output | 4.285e-05 | 4.285e-05 | 4.285e-05 | 0.0 | 0.00 Modify | 0.075954 | 0.075954 | 0.075954 | 0.0 | 0.66 Other | | 0.02188 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79248e+06 ave 2.79248e+06 max 2.79248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792478 Ave neighs/atom = 1396.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1534817346, Press = 82.7624732014547 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 991000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 991000 -64990.399 -64990.399 -65056.575 -65056.575 256.10761 256.10761 51936.095 51936.095 -342.33148 -342.33148 992000 -64992.53 -64992.53 -65057.396 -65057.396 251.03819 251.03819 51920.586 51920.586 4252.159 4252.159 Loop time of 11.2321 on 1 procs for 1000 steps with 2000 atoms Performance: 7.692 ns/day, 3.120 hours/ns, 89.030 timesteps/s, 178.061 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06687 | 0.06687 | 0.06687 | 0.0 | 0.60 Output | 3.9754e-05 | 3.9754e-05 | 3.9754e-05 | 0.0 | 0.00 Modify | 0.073202 | 0.073202 | 0.073202 | 0.0 | 0.65 Other | | 0.02134 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79281e+06 ave 2.79281e+06 max 2.79281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792812 Ave neighs/atom = 1396.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153235300906, Press = 82.2927915425185 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 992000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 992000 -64992.53 -64992.53 -65057.396 -65057.396 251.03819 251.03819 51920.586 51920.586 4252.159 4252.159 993000 -64993.695 -64993.695 -65057.62 -65057.62 247.3954 247.3954 51906.615 51906.615 8634.2954 8634.2954 Loop time of 11.4254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.562 ns/day, 3.174 hours/ns, 87.524 timesteps/s, 175.048 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06768 | 0.06768 | 0.06768 | 0.0 | 0.59 Output | 5.319e-05 | 5.319e-05 | 5.319e-05 | 0.0 | 0.00 Modify | 0.073856 | 0.073856 | 0.073856 | 0.0 | 0.65 Other | | 0.02156 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79356e+06 ave 2.79356e+06 max 2.79356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793556 Ave neighs/atom = 1396.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153040348525, Press = 83.1522756965798 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 993000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 993000 -64993.695 -64993.695 -65057.62 -65057.62 247.3954 247.3954 51906.615 51906.615 8634.2954 8634.2954 994000 -64991.636 -64991.636 -65056.772 -65056.772 252.07978 252.07978 51910.954 51910.954 7401.8022 7401.8022 Loop time of 11.3644 on 1 procs for 1000 steps with 2000 atoms Performance: 7.603 ns/day, 3.157 hours/ns, 87.994 timesteps/s, 175.988 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.201 | 11.201 | 11.201 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067175 | 0.067175 | 0.067175 | 0.0 | 0.59 Output | 4.4113e-05 | 4.4113e-05 | 4.4113e-05 | 0.0 | 0.00 Modify | 0.074116 | 0.074116 | 0.074116 | 0.0 | 0.65 Other | | 0.02163 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79435e+06 ave 2.79435e+06 max 2.79435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794352 Ave neighs/atom = 1397.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15292963521, Press = 85.0167166509979 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 994000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 994000 -64991.636 -64991.636 -65056.772 -65056.772 252.07978 252.07978 51910.954 51910.954 7401.8022 7401.8022 995000 -64988.844 -64988.844 -65056.346 -65056.346 261.24299 261.24299 51861.294 51861.294 23423.996 23423.996 Loop time of 11.3449 on 1 procs for 1000 steps with 2000 atoms Performance: 7.616 ns/day, 3.151 hours/ns, 88.146 timesteps/s, 176.291 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.18 | 11.18 | 11.18 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068485 | 0.068485 | 0.068485 | 0.0 | 0.60 Output | 3.785e-05 | 3.785e-05 | 3.785e-05 | 0.0 | 0.00 Modify | 0.073948 | 0.073948 | 0.073948 | 0.0 | 0.65 Other | | 0.02198 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79381e+06 ave 2.79381e+06 max 2.79381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793812 Ave neighs/atom = 1396.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15278235071, Press = 86.8895705288957 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 995000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 995000 -64988.844 -64988.844 -65056.346 -65056.346 261.24299 261.24299 51861.294 51861.294 23423.996 23423.996 996000 -64992.75 -64992.75 -65057.023 -65057.023 248.74468 248.74468 51925.368 51925.368 2830.9405 2830.9405 Loop time of 11.7718 on 1 procs for 1000 steps with 2000 atoms Performance: 7.340 ns/day, 3.270 hours/ns, 84.949 timesteps/s, 169.898 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.603 | 11.603 | 11.603 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069282 | 0.069282 | 0.069282 | 0.0 | 0.59 Output | 6.3519e-05 | 6.3519e-05 | 6.3519e-05 | 0.0 | 0.00 Modify | 0.077127 | 0.077127 | 0.077127 | 0.0 | 0.66 Other | | 0.02197 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79629e+06 ave 2.79629e+06 max 2.79629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796286 Ave neighs/atom = 1398.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153043792362, Press = 88.5970190618758 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 996000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 996000 -64992.75 -64992.75 -65057.023 -65057.023 248.74468 248.74468 51925.368 51925.368 2830.9405 2830.9405 997000 -64993.627 -64993.627 -65056.265 -65056.265 242.41694 242.41694 51918.87 51918.87 5362.0652 5362.0652 Loop time of 11.3511 on 1 procs for 1000 steps with 2000 atoms Performance: 7.612 ns/day, 3.153 hours/ns, 88.097 timesteps/s, 176.194 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.186 | 11.186 | 11.186 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068153 | 0.068153 | 0.068153 | 0.0 | 0.60 Output | 5.6817e-05 | 5.6817e-05 | 5.6817e-05 | 0.0 | 0.00 Modify | 0.074709 | 0.074709 | 0.074709 | 0.0 | 0.66 Other | | 0.02216 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79331e+06 ave 2.79331e+06 max 2.79331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793308 Ave neighs/atom = 1396.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152946645515, Press = 86.0665719233528 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 997000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 997000 -64993.627 -64993.627 -65056.265 -65056.265 242.41694 242.41694 51918.87 51918.87 5362.0652 5362.0652 998000 -64992.503 -64992.503 -65058.888 -65058.888 256.91559 256.91559 51940.86 51940.86 -1990.9366 -1990.9366 Loop time of 11.6145 on 1 procs for 1000 steps with 2000 atoms Performance: 7.439 ns/day, 3.226 hours/ns, 86.100 timesteps/s, 172.199 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068525 | 0.068525 | 0.068525 | 0.0 | 0.59 Output | 3.6608e-05 | 3.6608e-05 | 3.6608e-05 | 0.0 | 0.00 Modify | 0.076836 | 0.076836 | 0.076836 | 0.0 | 0.66 Other | | 0.02197 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79357e+06 ave 2.79357e+06 max 2.79357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793572 Ave neighs/atom = 1396.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153297117159, Press = 83.348550962734 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 998000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 998000 -64992.503 -64992.503 -65058.888 -65058.888 256.91559 256.91559 51940.86 51940.86 -1990.9366 -1990.9366 999000 -64992.074 -64992.074 -65056.674 -65056.674 250.01065 250.01065 51963.062 51963.062 -8789.9797 -8789.9797 Loop time of 11.4318 on 1 procs for 1000 steps with 2000 atoms Performance: 7.558 ns/day, 3.175 hours/ns, 87.476 timesteps/s, 174.951 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.273 | 11.273 | 11.273 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064636 | 0.064636 | 0.064636 | 0.0 | 0.57 Output | 0.00010153 | 0.00010153 | 0.00010153 | 0.0 | 0.00 Modify | 0.07355 | 0.07355 | 0.07355 | 0.0 | 0.64 Other | | 0.02027 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79254e+06 ave 2.79254e+06 max 2.79254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792544 Ave neighs/atom = 1396.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153627961098, Press = 82.339125718471 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 999000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 999000 -64992.074 -64992.074 -65056.674 -65056.674 250.01065 250.01065 51963.062 51963.062 -8789.9797 -8789.9797 1000000 -64992.707 -64992.707 -65058.53 -65058.53 254.74468 254.74468 51962.892 51962.892 -8705.5924 -8705.5924 Loop time of 11.4466 on 1 procs for 1000 steps with 2000 atoms Performance: 7.548 ns/day, 3.180 hours/ns, 87.362 timesteps/s, 174.724 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.287 | 11.287 | 11.287 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065255 | 0.065255 | 0.065255 | 0.0 | 0.57 Output | 4.6777e-05 | 4.6777e-05 | 4.6777e-05 | 0.0 | 0.00 Modify | 0.073673 | 0.073673 | 0.073673 | 0.0 | 0.64 Other | | 0.02062 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7916e+06 ave 2.7916e+06 max 2.7916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791598 Ave neighs/atom = 1395.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153595521322, Press = 83.2023402602561 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1000000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000000 -64992.707 -64992.707 -65058.53 -65058.53 254.74468 254.74468 51962.892 51962.892 -8705.5924 -8705.5924 1001000 -64993.387 -64993.387 -65058.311 -65058.311 251.26018 251.26018 52013.531 52013.531 -24850.019 -24850.019 Loop time of 11.4056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.575 ns/day, 3.168 hours/ns, 87.676 timesteps/s, 175.352 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.248 | 11.248 | 11.248 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06423 | 0.06423 | 0.06423 | 0.0 | 0.56 Output | 4.0015e-05 | 4.0015e-05 | 4.0015e-05 | 0.0 | 0.00 Modify | 0.073319 | 0.073319 | 0.073319 | 0.0 | 0.64 Other | | 0.01991 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7914e+06 ave 2.7914e+06 max 2.7914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791402 Ave neighs/atom = 1395.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153455762187, Press = 81.1994401423737 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1001000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1001000 -64993.387 -64993.387 -65058.311 -65058.311 251.26018 251.26018 52013.531 52013.531 -24850.019 -24850.019 1002000 -64991.205 -64991.205 -65055.641 -65055.641 249.3763 249.3763 52047.154 52047.154 -34855.355 -34855.355 Loop time of 11.6725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.402 ns/day, 3.242 hours/ns, 85.672 timesteps/s, 171.343 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.508 | 11.508 | 11.508 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067449 | 0.067449 | 0.067449 | 0.0 | 0.58 Output | 4.257e-05 | 4.257e-05 | 4.257e-05 | 0.0 | 0.00 Modify | 0.075484 | 0.075484 | 0.075484 | 0.0 | 0.65 Other | | 0.02122 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78914e+06 ave 2.78914e+06 max 2.78914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789140 Ave neighs/atom = 1394.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153332638327, Press = 81.1393632241016 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1002000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1002000 -64991.205 -64991.205 -65055.641 -65055.641 249.3763 249.3763 52047.154 52047.154 -34855.355 -34855.355 1003000 -64994.348 -64994.348 -65058.184 -65058.184 247.05044 247.05044 51980.468 51980.468 -14467.289 -14467.289 Loop time of 11.7481 on 1 procs for 1000 steps with 2000 atoms Performance: 7.354 ns/day, 3.263 hours/ns, 85.120 timesteps/s, 170.240 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.591 | 11.591 | 11.591 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063021 | 0.063021 | 0.063021 | 0.0 | 0.54 Output | 3.9575e-05 | 3.9575e-05 | 3.9575e-05 | 0.0 | 0.00 Modify | 0.074858 | 0.074858 | 0.074858 | 0.0 | 0.64 Other | | 0.01877 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78739e+06 ave 2.78739e+06 max 2.78739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2787390 Ave neighs/atom = 1393.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153090355606, Press = 81.2795816103218 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1003000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1003000 -64994.348 -64994.348 -65058.184 -65058.184 247.05044 247.05044 51980.468 51980.468 -14467.289 -14467.289 1004000 -64991.681 -64991.681 -65058.655 -65058.655 259.19521 259.19521 51953.145 51953.145 -5799.4348 -5799.4348 Loop time of 11.9122 on 1 procs for 1000 steps with 2000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.947 timesteps/s, 167.895 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063154 | 0.063154 | 0.063154 | 0.0 | 0.53 Output | 7.5461e-05 | 7.5461e-05 | 7.5461e-05 | 0.0 | 0.00 Modify | 0.07518 | 0.07518 | 0.07518 | 0.0 | 0.63 Other | | 0.01805 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7905e+06 ave 2.7905e+06 max 2.7905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790498 Ave neighs/atom = 1395.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153024750079, Press = 77.7230048498977 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1004000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1004000 -64991.681 -64991.681 -65058.655 -65058.655 259.19521 259.19521 51953.145 51953.145 -5799.4348 -5799.4348 1005000 -64992.989 -64992.989 -65058.806 -65058.806 254.71971 254.71971 51942.753 51942.753 -2851.9463 -2851.9463 Loop time of 11.3619 on 1 procs for 1000 steps with 2000 atoms Performance: 7.604 ns/day, 3.156 hours/ns, 88.013 timesteps/s, 176.027 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062417 | 0.062417 | 0.062417 | 0.0 | 0.55 Output | 4.1448e-05 | 4.1448e-05 | 4.1448e-05 | 0.0 | 0.00 Modify | 0.072439 | 0.072439 | 0.072439 | 0.0 | 0.64 Other | | 0.01904 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79176e+06 ave 2.79176e+06 max 2.79176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791760 Ave neighs/atom = 1395.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153794738919, Press = 79.5219183415038 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1005000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1005000 -64992.989 -64992.989 -65058.806 -65058.806 254.71971 254.71971 51942.753 51942.753 -2851.9463 -2851.9463 1006000 -64991.734 -64991.734 -65056.725 -65056.725 251.51916 251.51916 51920.538 51920.538 4432.0103 4432.0103 Loop time of 11.5063 on 1 procs for 1000 steps with 2000 atoms Performance: 7.509 ns/day, 3.196 hours/ns, 86.909 timesteps/s, 173.818 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.341 | 11.341 | 11.341 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06819 | 0.06819 | 0.06819 | 0.0 | 0.59 Output | 4.1237e-05 | 4.1237e-05 | 4.1237e-05 | 0.0 | 0.00 Modify | 0.075207 | 0.075207 | 0.075207 | 0.0 | 0.65 Other | | 0.02136 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79255e+06 ave 2.79255e+06 max 2.79255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792546 Ave neighs/atom = 1396.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153699042949, Press = 79.7518441773166 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1006000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1006000 -64991.734 -64991.734 -65056.725 -65056.725 251.51916 251.51916 51920.538 51920.538 4432.0103 4432.0103 1007000 -64995.214 -64995.214 -65060.38 -65060.38 252.19662 252.19662 51911.098 51911.098 6856.3832 6856.3832 Loop time of 11.6349 on 1 procs for 1000 steps with 2000 atoms Performance: 7.426 ns/day, 3.232 hours/ns, 85.948 timesteps/s, 171.897 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.467 | 11.467 | 11.467 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069569 | 0.069569 | 0.069569 | 0.0 | 0.60 Output | 4.1788e-05 | 4.1788e-05 | 4.1788e-05 | 0.0 | 0.00 Modify | 0.07634 | 0.07634 | 0.07634 | 0.0 | 0.66 Other | | 0.02222 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79358e+06 ave 2.79358e+06 max 2.79358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793580 Ave neighs/atom = 1396.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153368686197, Press = 78.0214937005472 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1007000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1007000 -64995.214 -64995.214 -65060.38 -65060.38 252.19662 252.19662 51911.098 51911.098 6856.3832 6856.3832 1008000 -64993.571 -64993.571 -65058.634 -65058.634 251.80163 251.80163 51867.582 51867.582 20768.945 20768.945 Loop time of 11.5882 on 1 procs for 1000 steps with 2000 atoms Performance: 7.456 ns/day, 3.219 hours/ns, 86.295 timesteps/s, 172.590 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.415 | 11.415 | 11.415 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070636 | 0.070636 | 0.070636 | 0.0 | 0.61 Output | 3.9314e-05 | 3.9314e-05 | 3.9314e-05 | 0.0 | 0.00 Modify | 0.0786 | 0.0786 | 0.0786 | 0.0 | 0.68 Other | | 0.02395 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79387e+06 ave 2.79387e+06 max 2.79387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793868 Ave neighs/atom = 1396.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153135008275, Press = 80.0934523440425 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1008000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1008000 -64993.571 -64993.571 -65058.634 -65058.634 251.80163 251.80163 51867.582 51867.582 20768.945 20768.945 1009000 -64987.282 -64987.282 -65055.807 -65055.807 265.19981 265.19981 51825.322 51825.322 34700.64 34700.64 Loop time of 11.2708 on 1 procs for 1000 steps with 2000 atoms Performance: 7.666 ns/day, 3.131 hours/ns, 88.725 timesteps/s, 177.450 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.104 | 11.104 | 11.104 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06886 | 0.06886 | 0.06886 | 0.0 | 0.61 Output | 8.003e-05 | 8.003e-05 | 8.003e-05 | 0.0 | 0.00 Modify | 0.075652 | 0.075652 | 0.075652 | 0.0 | 0.67 Other | | 0.02201 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79621e+06 ave 2.79621e+06 max 2.79621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796208 Ave neighs/atom = 1398.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153176171783, Press = 80.8484578463777 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1009000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1009000 -64987.282 -64987.282 -65055.807 -65055.807 265.19981 265.19981 51825.322 51825.322 34700.64 34700.64 1010000 -64991.978 -64991.978 -65057.055 -65057.055 251.85257 251.85257 51895.552 51895.552 12149.268 12149.268 Loop time of 11.7491 on 1 procs for 1000 steps with 2000 atoms Performance: 7.354 ns/day, 3.264 hours/ns, 85.113 timesteps/s, 170.225 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.576 | 11.576 | 11.576 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07178 | 0.07178 | 0.07178 | 0.0 | 0.61 Output | 3.8322e-05 | 3.8322e-05 | 3.8322e-05 | 0.0 | 0.00 Modify | 0.077695 | 0.077695 | 0.077695 | 0.0 | 0.66 Other | | 0.02331 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16587 ave 16587 max 16587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79808e+06 ave 2.79808e+06 max 2.79808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2798082 Ave neighs/atom = 1399.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153634330954, Press = 80.1151194728762 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1010000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1010000 -64991.978 -64991.978 -65057.055 -65057.055 251.85257 251.85257 51895.552 51895.552 12149.268 12149.268 1011000 -64992.56 -64992.56 -65058.417 -65058.417 254.87646 254.87646 51918.339 51918.339 5056.9209 5056.9209 Loop time of 11.4947 on 1 procs for 1000 steps with 2000 atoms Performance: 7.517 ns/day, 3.193 hours/ns, 86.997 timesteps/s, 173.994 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.325 | 11.325 | 11.325 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070397 | 0.070397 | 0.070397 | 0.0 | 0.61 Output | 5.9892e-05 | 5.9892e-05 | 5.9892e-05 | 0.0 | 0.00 Modify | 0.076852 | 0.076852 | 0.076852 | 0.0 | 0.67 Other | | 0.02266 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79454e+06 ave 2.79454e+06 max 2.79454e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794544 Ave neighs/atom = 1397.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153147063195, Press = 80.5330738279979 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1011000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1011000 -64992.56 -64992.56 -65058.417 -65058.417 254.87646 254.87646 51918.339 51918.339 5056.9209 5056.9209 1012000 -64990.634 -64990.634 -65058.479 -65058.479 262.56624 262.56624 51906.031 51906.031 8878.8295 8878.8295 Loop time of 11.4892 on 1 procs for 1000 steps with 2000 atoms Performance: 7.520 ns/day, 3.191 hours/ns, 87.038 timesteps/s, 174.076 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.327 | 11.327 | 11.327 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066345 | 0.066345 | 0.066345 | 0.0 | 0.58 Output | 3.738e-05 | 3.738e-05 | 3.738e-05 | 0.0 | 0.00 Modify | 0.074711 | 0.074711 | 0.074711 | 0.0 | 0.65 Other | | 0.02094 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79357e+06 ave 2.79357e+06 max 2.79357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793570 Ave neighs/atom = 1396.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152743039329, Press = 78.4378595209877 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1012000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1012000 -64990.634 -64990.634 -65058.479 -65058.479 262.56624 262.56624 51906.031 51906.031 8878.8295 8878.8295 1013000 -64992.505 -64992.505 -65058.767 -65058.767 256.44299 256.44299 51936.805 51936.805 -1104.309 -1104.309 Loop time of 11.2884 on 1 procs for 1000 steps with 2000 atoms Performance: 7.654 ns/day, 3.136 hours/ns, 88.586 timesteps/s, 177.173 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064097 | 0.064097 | 0.064097 | 0.0 | 0.57 Output | 3.7841e-05 | 3.7841e-05 | 3.7841e-05 | 0.0 | 0.00 Modify | 0.074896 | 0.074896 | 0.074896 | 0.0 | 0.66 Other | | 0.01993 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79407e+06 ave 2.79407e+06 max 2.79407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794068 Ave neighs/atom = 1397.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1527939361, Press = 78.9401452002379 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1013000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1013000 -64992.505 -64992.505 -65058.767 -65058.767 256.44299 256.44299 51936.805 51936.805 -1104.309 -1104.309 1014000 -64991.151 -64991.151 -65058.02 -65058.02 258.78864 258.78864 51948.334 51948.334 -4344.8397 -4344.8397 Loop time of 11.2579 on 1 procs for 1000 steps with 2000 atoms Performance: 7.675 ns/day, 3.127 hours/ns, 88.826 timesteps/s, 177.652 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.099 | 11.099 | 11.099 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064731 | 0.064731 | 0.064731 | 0.0 | 0.57 Output | 5.5294e-05 | 5.5294e-05 | 5.5294e-05 | 0.0 | 0.00 Modify | 0.073699 | 0.073699 | 0.073699 | 0.0 | 0.65 Other | | 0.02051 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79262e+06 ave 2.79262e+06 max 2.79262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792622 Ave neighs/atom = 1396.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1529148341, Press = 78.7970382770594 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1014000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1014000 -64991.151 -64991.151 -65058.02 -65058.02 258.78864 258.78864 51948.334 51948.334 -4344.8397 -4344.8397 1015000 -64994.943 -64994.943 -65058.54 -65058.54 246.13018 246.13018 51949.289 51949.289 -4626.9322 -4626.9322 Loop time of 11.5022 on 1 procs for 1000 steps with 2000 atoms Performance: 7.512 ns/day, 3.195 hours/ns, 86.940 timesteps/s, 173.880 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.336 | 11.336 | 11.336 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069145 | 0.069145 | 0.069145 | 0.0 | 0.60 Output | 3.9214e-05 | 3.9214e-05 | 3.9214e-05 | 0.0 | 0.00 Modify | 0.075012 | 0.075012 | 0.075012 | 0.0 | 0.65 Other | | 0.02166 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7921e+06 ave 2.7921e+06 max 2.7921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792102 Ave neighs/atom = 1396.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152977205634, Press = 77.9265524475202 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1015000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1015000 -64994.943 -64994.943 -65058.54 -65058.54 246.13018 246.13018 51949.289 51949.289 -4626.9322 -4626.9322 1016000 -64993.589 -64993.589 -65058.273 -65058.273 250.33531 250.33531 51988.384 51988.384 -17053.667 -17053.667 Loop time of 11.3387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.620 ns/day, 3.150 hours/ns, 88.194 timesteps/s, 176.387 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.175 | 11.175 | 11.175 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067653 | 0.067653 | 0.067653 | 0.0 | 0.60 Output | 8.2354e-05 | 8.2354e-05 | 8.2354e-05 | 0.0 | 0.00 Modify | 0.074276 | 0.074276 | 0.074276 | 0.0 | 0.66 Other | | 0.02163 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79198e+06 ave 2.79198e+06 max 2.79198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791976 Ave neighs/atom = 1395.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152519861394, Press = 74.7682324334543 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1016000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1016000 -64993.589 -64993.589 -65058.273 -65058.273 250.33531 250.33531 51988.384 51988.384 -17053.667 -17053.667 1017000 -64992.819 -64992.819 -65056.835 -65056.835 247.75081 247.75081 51958.835 51958.835 -7430.5361 -7430.5361 Loop time of 11.233 on 1 procs for 1000 steps with 2000 atoms Performance: 7.692 ns/day, 3.120 hours/ns, 89.023 timesteps/s, 178.046 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056235 | 0.056235 | 0.056235 | 0.0 | 0.50 Output | 4.0225e-05 | 4.0225e-05 | 4.0225e-05 | 0.0 | 0.00 Modify | 0.063755 | 0.063755 | 0.063755 | 0.0 | 0.57 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79022e+06 ave 2.79022e+06 max 2.79022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790224 Ave neighs/atom = 1395.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152094746568, Press = 76.7473043583682 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1017000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1017000 -64992.819 -64992.819 -65056.835 -65056.835 247.75081 247.75081 51958.835 51958.835 -7430.5361 -7430.5361 1018000 -64991.545 -64991.545 -65057.784 -65057.784 256.35032 256.35032 51978.743 51978.743 -14032.03 -14032.03 Loop time of 11 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.056 hours/ns, 90.909 timesteps/s, 181.818 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054075 | 0.054075 | 0.054075 | 0.0 | 0.49 Output | 5.0755e-05 | 5.0755e-05 | 5.0755e-05 | 0.0 | 0.00 Modify | 0.061122 | 0.061122 | 0.061122 | 0.0 | 0.56 Other | | 0.012 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79144e+06 ave 2.79144e+06 max 2.79144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791444 Ave neighs/atom = 1395.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152086798655, Press = 76.1593577575146 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1018000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1018000 -64991.545 -64991.545 -65057.784 -65057.784 256.35032 256.35032 51978.743 51978.743 -14032.03 -14032.03 1019000 -64994.697 -64994.697 -65059.008 -65059.008 248.88903 248.88903 51951.026 51951.026 -5487.7973 -5487.7973 Loop time of 10.9905 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.988 timesteps/s, 181.976 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053588 | 0.053588 | 0.053588 | 0.0 | 0.49 Output | 4.9723e-05 | 4.9723e-05 | 4.9723e-05 | 0.0 | 0.00 Modify | 0.06112 | 0.06112 | 0.06112 | 0.0 | 0.56 Other | | 0.01219 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79055e+06 ave 2.79055e+06 max 2.79055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790552 Ave neighs/atom = 1395.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152096889637, Press = 74.1099010331955 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1019000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1019000 -64994.697 -64994.697 -65059.008 -65059.008 248.88903 248.88903 51951.026 51951.026 -5487.7973 -5487.7973 1020000 -64993.541 -64993.541 -65057.564 -65057.564 247.77296 247.77296 51955.176 51955.176 -6367.6767 -6367.6767 Loop time of 10.9908 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.985 timesteps/s, 181.971 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053622 | 0.053622 | 0.053622 | 0.0 | 0.49 Output | 3.233e-05 | 3.233e-05 | 3.233e-05 | 0.0 | 0.00 Modify | 0.060972 | 0.060972 | 0.060972 | 0.0 | 0.55 Other | | 0.01217 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79187e+06 ave 2.79187e+06 max 2.79187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791874 Ave neighs/atom = 1395.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152225881868, Press = 76.3758080628299 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1020000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1020000 -64993.541 -64993.541 -65057.564 -65057.564 247.77296 247.77296 51955.176 51955.176 -6367.6767 -6367.6767 1021000 -64993.926 -64993.926 -65058.707 -65058.707 250.71083 250.71083 51927.971 51927.971 1925.0766 1925.0766 Loop time of 10.976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.108 timesteps/s, 182.216 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053876 | 0.053876 | 0.053876 | 0.0 | 0.49 Output | 3.6058e-05 | 3.6058e-05 | 3.6058e-05 | 0.0 | 0.00 Modify | 0.060911 | 0.060911 | 0.060911 | 0.0 | 0.55 Other | | 0.01195 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79188e+06 ave 2.79188e+06 max 2.79188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791882 Ave neighs/atom = 1395.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152421184463, Press = 73.0511311389434 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1021000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1021000 -64993.926 -64993.926 -65058.707 -65058.707 250.71083 250.71083 51927.971 51927.971 1925.0766 1925.0766 1022000 -64992.125 -64992.125 -65056.633 -65056.633 249.6519 249.6519 51913.898 51913.898 6498.5113 6498.5113 Loop time of 10.9743 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.122 timesteps/s, 182.244 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053509 | 0.053509 | 0.053509 | 0.0 | 0.49 Output | 3.4004e-05 | 3.4004e-05 | 3.4004e-05 | 0.0 | 0.00 Modify | 0.060566 | 0.060566 | 0.060566 | 0.0 | 0.55 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79328e+06 ave 2.79328e+06 max 2.79328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793280 Ave neighs/atom = 1396.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152748999114, Press = 73.9473014441156 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1022000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1022000 -64992.125 -64992.125 -65056.633 -65056.633 249.6519 249.6519 51913.898 51913.898 6498.5113 6498.5113 1023000 -64989.72 -64989.72 -65057.384 -65057.384 261.86956 261.86956 51886.629 51886.629 15048.996 15048.996 Loop time of 10.9715 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.145 timesteps/s, 182.291 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053305 | 0.053305 | 0.053305 | 0.0 | 0.49 Output | 3.0788e-05 | 3.0788e-05 | 3.0788e-05 | 0.0 | 0.00 Modify | 0.060376 | 0.060376 | 0.060376 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79399e+06 ave 2.79399e+06 max 2.79399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793990 Ave neighs/atom = 1396.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152476210114, Press = 73.3377617438974 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1023000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1023000 -64989.72 -64989.72 -65057.384 -65057.384 261.86956 261.86956 51886.629 51886.629 15048.996 15048.996 1024000 -64995.303 -64995.303 -65058.105 -65058.105 243.0502 243.0502 51917.753 51917.753 5087.8348 5087.8348 Loop time of 10.9631 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.215 timesteps/s, 182.430 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053135 | 0.053135 | 0.053135 | 0.0 | 0.48 Output | 3.1349e-05 | 3.1349e-05 | 3.1349e-05 | 0.0 | 0.00 Modify | 0.060374 | 0.060374 | 0.060374 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79493e+06 ave 2.79493e+06 max 2.79493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794926 Ave neighs/atom = 1397.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15241537377, Press = 74.3708532757448 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1024000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1024000 -64995.303 -64995.303 -65058.105 -65058.105 243.0502 243.0502 51917.753 51917.753 5087.8348 5087.8348 1025000 -64992.28 -64992.28 -65056.864 -65056.864 249.94434 249.94434 51900.383 51900.383 10646.832 10646.832 Loop time of 11.0073 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.849 timesteps/s, 181.698 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053625 | 0.053625 | 0.053625 | 0.0 | 0.49 Output | 3.192e-05 | 3.192e-05 | 3.192e-05 | 0.0 | 0.00 Modify | 0.061497 | 0.061497 | 0.061497 | 0.0 | 0.56 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79349e+06 ave 2.79349e+06 max 2.79349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793486 Ave neighs/atom = 1396.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152300796047, Press = 73.3730384153166 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1025000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1025000 -64992.28 -64992.28 -65056.864 -65056.864 249.94434 249.94434 51900.383 51900.383 10646.832 10646.832 1026000 -64988.337 -64988.337 -65055.069 -65055.069 258.2616 258.2616 51890.621 51890.621 14316.843 14316.843 Loop time of 10.9875 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.012 timesteps/s, 182.025 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053465 | 0.053465 | 0.053465 | 0.0 | 0.49 Output | 2.9164e-05 | 2.9164e-05 | 2.9164e-05 | 0.0 | 0.00 Modify | 0.060666 | 0.060666 | 0.060666 | 0.0 | 0.55 Other | | 0.01179 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79463e+06 ave 2.79463e+06 max 2.79463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794626 Ave neighs/atom = 1397.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152687770465, Press = 75.0381973326815 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1026000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1026000 -64988.337 -64988.337 -65055.069 -65055.069 258.2616 258.2616 51890.621 51890.621 14316.843 14316.843 1027000 -64993.872 -64993.872 -65059.076 -65059.076 252.34837 252.34837 51889.243 51889.243 14021.835 14021.835 Loop time of 10.9875 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.012 timesteps/s, 182.024 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053321 | 0.053321 | 0.053321 | 0.0 | 0.49 Output | 2.9835e-05 | 2.9835e-05 | 2.9835e-05 | 0.0 | 0.00 Modify | 0.060579 | 0.060579 | 0.060579 | 0.0 | 0.55 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79486e+06 ave 2.79486e+06 max 2.79486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794862 Ave neighs/atom = 1397.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152211526983, Press = 74.7137669351096 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1027000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1027000 -64993.872 -64993.872 -65059.076 -65059.076 252.34837 252.34837 51889.243 51889.243 14021.835 14021.835 1028000 -64989.597 -64989.597 -65057.558 -65057.558 263.01629 263.01629 51928.902 51928.902 1901.984 1901.984 Loop time of 10.9625 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.220 timesteps/s, 182.440 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053458 | 0.053458 | 0.053458 | 0.0 | 0.49 Output | 3.3984e-05 | 3.3984e-05 | 3.3984e-05 | 0.0 | 0.00 Modify | 0.060288 | 0.060288 | 0.060288 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7951e+06 ave 2.7951e+06 max 2.7951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795096 Ave neighs/atom = 1397.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152483496074, Press = 75.1449855095135 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1028000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1028000 -64989.597 -64989.597 -65057.558 -65057.558 263.01629 263.01629 51928.902 51928.902 1901.984 1901.984 1029000 -64990.7 -64990.7 -65057.279 -65057.279 257.66589 257.66589 51956.737 51956.737 -6690.5197 -6690.5197 Loop time of 10.9635 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.212 timesteps/s, 182.423 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053239 | 0.053239 | 0.053239 | 0.0 | 0.49 Output | 3.2141e-05 | 3.2141e-05 | 3.2141e-05 | 0.0 | 0.00 Modify | 0.061016 | 0.061016 | 0.061016 | 0.0 | 0.56 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79313e+06 ave 2.79313e+06 max 2.79313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793128 Ave neighs/atom = 1396.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152285654803, Press = 75.0643781902597 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1029000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1029000 -64990.7 -64990.7 -65057.279 -65057.279 257.66589 257.66589 51956.737 51956.737 -6690.5197 -6690.5197 1030000 -64994.898 -64994.898 -65057.935 -65057.935 243.96278 243.96278 51948.402 51948.402 -4509.4638 -4509.4638 Loop time of 10.9611 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.232 timesteps/s, 182.463 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05304 | 0.05304 | 0.05304 | 0.0 | 0.48 Output | 5.9331e-05 | 5.9331e-05 | 5.9331e-05 | 0.0 | 0.00 Modify | 0.060648 | 0.060648 | 0.060648 | 0.0 | 0.55 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7918e+06 ave 2.7918e+06 max 2.7918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791798 Ave neighs/atom = 1395.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152459088049, Press = 75.238877559187 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1030000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1030000 -64994.898 -64994.898 -65057.935 -65057.935 243.96278 243.96278 51948.402 51948.402 -4509.4638 -4509.4638 1031000 -64995.77 -64995.77 -65059.844 -65059.844 247.9734 247.9734 51989.98 51989.98 -17683.763 -17683.763 Loop time of 10.9939 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.960 timesteps/s, 181.919 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053659 | 0.053659 | 0.053659 | 0.0 | 0.49 Output | 2.9485e-05 | 2.9485e-05 | 2.9485e-05 | 0.0 | 0.00 Modify | 0.060813 | 0.060813 | 0.060813 | 0.0 | 0.55 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791936 Ave neighs/atom = 1395.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152421402091, Press = 74.1030570985882 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1031000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1031000 -64995.77 -64995.77 -65059.844 -65059.844 247.9734 247.9734 51989.98 51989.98 -17683.763 -17683.763 1032000 -64993.556 -64993.556 -65058.683 -65058.683 252.04832 252.04832 51971.256 51971.256 -11512.125 -11512.125 Loop time of 10.9871 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.016 timesteps/s, 182.031 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05392 | 0.05392 | 0.05392 | 0.0 | 0.49 Output | 4.4433e-05 | 4.4433e-05 | 4.4433e-05 | 0.0 | 0.00 Modify | 0.061376 | 0.061376 | 0.061376 | 0.0 | 0.56 Other | | 0.01224 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79e+06 ave 2.79e+06 max 2.79e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789998 Ave neighs/atom = 1394.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152238044281, Press = 73.000455902534 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1032000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1032000 -64993.556 -64993.556 -65058.683 -65058.683 252.04832 252.04832 51971.256 51971.256 -11512.125 -11512.125 1033000 -64991.097 -64991.097 -65056.817 -65056.817 254.34034 254.34034 52003.51 52003.51 -21368.571 -21368.571 Loop time of 11.2007 on 1 procs for 1000 steps with 2000 atoms Performance: 7.714 ns/day, 3.111 hours/ns, 89.280 timesteps/s, 178.561 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.064 | 11.064 | 11.064 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056487 | 0.056487 | 0.056487 | 0.0 | 0.50 Output | 8.2004e-05 | 8.2004e-05 | 8.2004e-05 | 0.0 | 0.00 Modify | 0.065846 | 0.065846 | 0.065846 | 0.0 | 0.59 Other | | 0.01446 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79113e+06 ave 2.79113e+06 max 2.79113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791130 Ave neighs/atom = 1395.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153153693661, Press = 72.1518564886157 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1033000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1033000 -64991.097 -64991.097 -65056.817 -65056.817 254.34034 254.34034 52003.51 52003.51 -21368.571 -21368.571 1034000 -64991.517 -64991.517 -65057.942 -65057.942 257.06819 257.06819 52005.492 52005.492 -22251.595 -22251.595 Loop time of 11.5569 on 1 procs for 1000 steps with 2000 atoms Performance: 7.476 ns/day, 3.210 hours/ns, 86.529 timesteps/s, 173.057 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.409 | 11.409 | 11.409 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059487 | 0.059487 | 0.059487 | 0.0 | 0.51 Output | 3.9174e-05 | 3.9174e-05 | 3.9174e-05 | 0.0 | 0.00 Modify | 0.07106 | 0.07106 | 0.07106 | 0.0 | 0.61 Other | | 0.01712 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78967e+06 ave 2.78967e+06 max 2.78967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789666 Ave neighs/atom = 1394.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153280336284, Press = 73.1303242476218 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1034000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1034000 -64991.517 -64991.517 -65057.942 -65057.942 257.06819 257.06819 52005.492 52005.492 -22251.595 -22251.595 1035000 -64992.835 -64992.835 -65058.401 -65058.401 253.75029 253.75029 51946.337 51946.337 -3862.0391 -3862.0391 Loop time of 11.0564 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.071 hours/ns, 90.445 timesteps/s, 180.891 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.918 | 10.918 | 10.918 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055973 | 0.055973 | 0.055973 | 0.0 | 0.51 Output | 3.8923e-05 | 3.8923e-05 | 3.8923e-05 | 0.0 | 0.00 Modify | 0.067615 | 0.067615 | 0.067615 | 0.0 | 0.61 Other | | 0.01504 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78928e+06 ave 2.78928e+06 max 2.78928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789280 Ave neighs/atom = 1394.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153340233931, Press = 69.9789770999859 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1035000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1035000 -64992.835 -64992.835 -65058.401 -65058.401 253.75029 253.75029 51946.337 51946.337 -3862.0391 -3862.0391 1036000 -64991.942 -64991.942 -65058.16 -65058.16 256.27008 256.27008 51938.99 51938.99 -1401.0123 -1401.0123 Loop time of 11.4541 on 1 procs for 1000 steps with 2000 atoms Performance: 7.543 ns/day, 3.182 hours/ns, 87.305 timesteps/s, 174.610 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.305 | 11.305 | 11.305 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059822 | 0.059822 | 0.059822 | 0.0 | 0.52 Output | 8.7083e-05 | 8.7083e-05 | 8.7083e-05 | 0.0 | 0.00 Modify | 0.071779 | 0.071779 | 0.071779 | 0.0 | 0.63 Other | | 0.01784 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79224e+06 ave 2.79224e+06 max 2.79224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792238 Ave neighs/atom = 1396.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153594463269, Press = 72.2010884716739 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1036000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1036000 -64991.942 -64991.942 -65058.16 -65058.16 256.27008 256.27008 51938.99 51938.99 -1401.0123 -1401.0123 1037000 -64993.04 -64993.04 -65058.441 -65058.441 253.11026 253.11026 51912.345 51912.345 6998.3466 6998.3466 Loop time of 11.3477 on 1 procs for 1000 steps with 2000 atoms Performance: 7.614 ns/day, 3.152 hours/ns, 88.124 timesteps/s, 176.248 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.196 | 11.196 | 11.196 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061044 | 0.061044 | 0.061044 | 0.0 | 0.54 Output | 3.7941e-05 | 3.7941e-05 | 3.7941e-05 | 0.0 | 0.00 Modify | 0.071792 | 0.071792 | 0.071792 | 0.0 | 0.63 Other | | 0.01845 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16521 ave 16521 max 16521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7926e+06 ave 2.7926e+06 max 2.7926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792604 Ave neighs/atom = 1396.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153495960822, Press = 72.2593271993494 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1037000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1037000 -64993.04 -64993.04 -65058.441 -65058.441 253.11026 253.11026 51912.345 51912.345 6998.3466 6998.3466 1038000 -64991.373 -64991.373 -65056.594 -65056.594 252.4099 252.4099 51920.212 51920.212 4603.8913 4603.8913 Loop time of 11.4903 on 1 procs for 1000 steps with 2000 atoms Performance: 7.519 ns/day, 3.192 hours/ns, 87.030 timesteps/s, 174.060 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061347 | 0.061347 | 0.061347 | 0.0 | 0.53 Output | 3.8973e-05 | 3.8973e-05 | 3.8973e-05 | 0.0 | 0.00 Modify | 0.071645 | 0.071645 | 0.071645 | 0.0 | 0.62 Other | | 0.01836 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.794e+06 ave 2.794e+06 max 2.794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794004 Ave neighs/atom = 1397.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15368009684, Press = 72.5804752741444 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1038000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1038000 -64991.373 -64991.373 -65056.594 -65056.594 252.4099 252.4099 51920.212 51920.212 4603.8913 4603.8913 1039000 -64994.491 -64994.491 -65057.818 -65057.818 245.08415 245.08415 51904.841 51904.841 9202.1632 9202.1632 Loop time of 11.2933 on 1 procs for 1000 steps with 2000 atoms Performance: 7.651 ns/day, 3.137 hours/ns, 88.548 timesteps/s, 177.096 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.147 | 11.147 | 11.147 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059185 | 0.059185 | 0.059185 | 0.0 | 0.52 Output | 3.8152e-05 | 3.8152e-05 | 3.8152e-05 | 0.0 | 0.00 Modify | 0.06985 | 0.06985 | 0.06985 | 0.0 | 0.62 Other | | 0.0171 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79352e+06 ave 2.79352e+06 max 2.79352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793518 Ave neighs/atom = 1396.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15371988425, Press = 72.6599798322332 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1039000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1039000 -64994.491 -64994.491 -65057.818 -65057.818 245.08415 245.08415 51904.841 51904.841 9202.1632 9202.1632 1040000 -64991.873 -64991.873 -65056.275 -65056.275 249.24103 249.24103 51896.581 51896.581 11976.034 11976.034 Loop time of 11.3888 on 1 procs for 1000 steps with 2000 atoms Performance: 7.586 ns/day, 3.164 hours/ns, 87.806 timesteps/s, 175.611 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.239 | 11.239 | 11.239 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060706 | 0.060706 | 0.060706 | 0.0 | 0.53 Output | 3.8572e-05 | 3.8572e-05 | 3.8572e-05 | 0.0 | 0.00 Modify | 0.071281 | 0.071281 | 0.071281 | 0.0 | 0.63 Other | | 0.01818 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79448e+06 ave 2.79448e+06 max 2.79448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794484 Ave neighs/atom = 1397.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154347710086, Press = 75.844921589032 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1040000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1040000 -64991.873 -64991.873 -65056.275 -65056.275 249.24103 249.24103 51896.581 51896.581 11976.034 11976.034 1041000 -64991.495 -64991.495 -65054.999 -65054.999 245.76937 245.76937 51906.456 51906.456 9300.6302 9300.6302 Loop time of 11.3939 on 1 procs for 1000 steps with 2000 atoms Performance: 7.583 ns/day, 3.165 hours/ns, 87.766 timesteps/s, 175.532 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.238 | 11.238 | 11.238 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062933 | 0.062933 | 0.062933 | 0.0 | 0.55 Output | 5.333e-05 | 5.333e-05 | 5.333e-05 | 0.0 | 0.00 Modify | 0.073296 | 0.073296 | 0.073296 | 0.0 | 0.64 Other | | 0.01963 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79445e+06 ave 2.79445e+06 max 2.79445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794446 Ave neighs/atom = 1397.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154374154611, Press = 79.3108003224609 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1041000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1041000 -64991.495 -64991.495 -65054.999 -65054.999 245.76937 245.76937 51906.456 51906.456 9300.6302 9300.6302 1042000 -64991.74 -64991.74 -65057.632 -65057.632 255.00954 255.00954 51915.896 51915.896 5868.5924 5868.5924 Loop time of 11.3836 on 1 procs for 1000 steps with 2000 atoms Performance: 7.590 ns/day, 3.162 hours/ns, 87.845 timesteps/s, 175.691 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.249 | 11.249 | 11.249 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056388 | 0.056388 | 0.056388 | 0.0 | 0.50 Output | 5.1968e-05 | 5.1968e-05 | 5.1968e-05 | 0.0 | 0.00 Modify | 0.064804 | 0.064804 | 0.064804 | 0.0 | 0.57 Other | | 0.01307 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79409e+06 ave 2.79409e+06 max 2.79409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794092 Ave neighs/atom = 1397.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154955178454, Press = 81.7437684491313 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1042000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1042000 -64991.74 -64991.74 -65057.632 -65057.632 255.00954 255.00954 51915.896 51915.896 5868.5924 5868.5924 1043000 -64990.302 -64990.302 -65056.906 -65056.906 257.76599 257.76599 51934.841 51934.841 303.89272 303.89272 Loop time of 10.9892 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.998 timesteps/s, 181.996 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052801 | 0.052801 | 0.052801 | 0.0 | 0.48 Output | 3.3603e-05 | 3.3603e-05 | 3.3603e-05 | 0.0 | 0.00 Modify | 0.060408 | 0.060408 | 0.060408 | 0.0 | 0.55 Other | | 0.01151 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79357e+06 ave 2.79357e+06 max 2.79357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793574 Ave neighs/atom = 1396.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154767684355, Press = 83.3178182453943 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1043000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1043000 -64990.302 -64990.302 -65056.906 -65056.906 257.76599 257.76599 51934.841 51934.841 303.89272 303.89272 1044000 -64990.849 -64990.849 -65056.667 -65056.667 254.72292 254.72292 51938.535 51938.535 -1127.6277 -1127.6277 Loop time of 11.272 on 1 procs for 1000 steps with 2000 atoms Performance: 7.665 ns/day, 3.131 hours/ns, 88.716 timesteps/s, 177.432 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.141 | 11.141 | 11.141 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055037 | 0.055037 | 0.055037 | 0.0 | 0.49 Output | 3.727e-05 | 3.727e-05 | 3.727e-05 | 0.0 | 0.00 Modify | 0.06313 | 0.06313 | 0.06313 | 0.0 | 0.56 Other | | 0.0126 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79272e+06 ave 2.79272e+06 max 2.79272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792720 Ave neighs/atom = 1396.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155196985267, Press = 85.114346013447 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1044000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1044000 -64990.849 -64990.849 -65056.667 -65056.667 254.72292 254.72292 51938.535 51938.535 -1127.6277 -1127.6277 1045000 -64993.045 -64993.045 -65056.881 -65056.881 247.0539 247.0539 51949.307 51949.307 -4518.5504 -4518.5504 Loop time of 10.9886 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.003 timesteps/s, 182.007 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052931 | 0.052931 | 0.052931 | 0.0 | 0.48 Output | 3.708e-05 | 3.708e-05 | 3.708e-05 | 0.0 | 0.00 Modify | 0.060538 | 0.060538 | 0.060538 | 0.0 | 0.55 Other | | 0.0119 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79285e+06 ave 2.79285e+06 max 2.79285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792852 Ave neighs/atom = 1396.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155584599005, Press = 89.1471207592436 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1045000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1045000 -64993.045 -64993.045 -65056.881 -65056.881 247.0539 247.0539 51949.307 51949.307 -4518.5504 -4518.5504 1046000 -64992.49 -64992.49 -65057.439 -65057.439 251.36126 251.36126 51981.396 51981.396 -14532.974 -14532.974 Loop time of 11.0087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.837 timesteps/s, 181.674 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052787 | 0.052787 | 0.052787 | 0.0 | 0.48 Output | 6.4801e-05 | 6.4801e-05 | 6.4801e-05 | 0.0 | 0.00 Modify | 0.060692 | 0.060692 | 0.060692 | 0.0 | 0.55 Other | | 0.01186 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79213e+06 ave 2.79213e+06 max 2.79213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792128 Ave neighs/atom = 1396.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155342470634, Press = 90.3392462713725 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1046000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1046000 -64992.49 -64992.49 -65057.439 -65057.439 251.36126 251.36126 51981.396 51981.396 -14532.974 -14532.974 1047000 -64992.795 -64992.795 -65057.616 -65057.616 250.86184 250.86184 51957.196 51957.196 -7427.4622 -7427.4622 Loop time of 10.9773 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.097 timesteps/s, 182.195 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053396 | 0.053396 | 0.053396 | 0.0 | 0.49 Output | 4.2239e-05 | 4.2239e-05 | 4.2239e-05 | 0.0 | 0.00 Modify | 0.060615 | 0.060615 | 0.060615 | 0.0 | 0.55 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79052e+06 ave 2.79052e+06 max 2.79052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790524 Ave neighs/atom = 1395.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155372843511, Press = 90.6848236089414 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1047000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1047000 -64992.795 -64992.795 -65057.616 -65057.616 250.86184 250.86184 51957.196 51957.196 -7427.4622 -7427.4622 1048000 -64993.98 -64993.98 -65058.393 -65058.393 249.2849 249.2849 52006.839 52006.839 -22789.498 -22789.498 Loop time of 11.1593 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.612 timesteps/s, 179.223 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057262 | 0.057262 | 0.057262 | 0.0 | 0.51 Output | 7.7135e-05 | 7.7135e-05 | 7.7135e-05 | 0.0 | 0.00 Modify | 0.064894 | 0.064894 | 0.064894 | 0.0 | 0.58 Other | | 0.01448 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79179e+06 ave 2.79179e+06 max 2.79179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791788 Ave neighs/atom = 1395.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154960156815, Press = 89.3814365727213 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1048000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1048000 -64993.98 -64993.98 -65058.393 -65058.393 249.2849 249.2849 52006.839 52006.839 -22789.498 -22789.498 1049000 -64988.649 -64988.649 -65055.789 -65055.789 259.83836 259.83836 51956.534 51956.534 -6556.5114 -6556.5114 Loop time of 11.2384 on 1 procs for 1000 steps with 2000 atoms Performance: 7.688 ns/day, 3.122 hours/ns, 88.981 timesteps/s, 177.962 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.084 | 11.084 | 11.084 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062333 | 0.062333 | 0.062333 | 0.0 | 0.55 Output | 4.0656e-05 | 4.0656e-05 | 4.0656e-05 | 0.0 | 0.00 Modify | 0.072028 | 0.072028 | 0.072028 | 0.0 | 0.64 Other | | 0.01975 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78903e+06 ave 2.78903e+06 max 2.78903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789030 Ave neighs/atom = 1394.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155332824008, Press = 89.1732589926518 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1049000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1049000 -64988.649 -64988.649 -65055.789 -65055.789 259.83836 259.83836 51956.534 51956.534 -6556.5114 -6556.5114 1050000 -64992.271 -64992.271 -65057.106 -65057.106 250.91727 250.91727 51947.103 51947.103 -3781.869 -3781.869 Loop time of 11.1843 on 1 procs for 1000 steps with 2000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.411 timesteps/s, 178.822 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.031 | 11.031 | 11.031 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062007 | 0.062007 | 0.062007 | 0.0 | 0.55 Output | 3.7982e-05 | 3.7982e-05 | 3.7982e-05 | 0.0 | 0.00 Modify | 0.071626 | 0.071626 | 0.071626 | 0.0 | 0.64 Other | | 0.01929 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7918e+06 ave 2.7918e+06 max 2.7918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791804 Ave neighs/atom = 1395.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155557600838, Press = 89.0351422452618 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1050000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1050000 -64992.271 -64992.271 -65057.106 -65057.106 250.91727 250.91727 51947.103 51947.103 -3781.869 -3781.869 1051000 -64993.315 -64993.315 -65057.889 -65057.889 249.90848 249.90848 51925.57 51925.57 2787.44 2787.44 Loop time of 11.3615 on 1 procs for 1000 steps with 2000 atoms Performance: 7.605 ns/day, 3.156 hours/ns, 88.017 timesteps/s, 176.033 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06205 | 0.06205 | 0.06205 | 0.0 | 0.55 Output | 5.0564e-05 | 5.0564e-05 | 5.0564e-05 | 0.0 | 0.00 Modify | 0.071319 | 0.071319 | 0.071319 | 0.0 | 0.63 Other | | 0.01866 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79234e+06 ave 2.79234e+06 max 2.79234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792336 Ave neighs/atom = 1396.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155465651624, Press = 87.4637481723616 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1051000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1051000 -64993.315 -64993.315 -65057.889 -65057.889 249.90848 249.90848 51925.57 51925.57 2787.44 2787.44 1052000 -64991.996 -64991.996 -65059.236 -65059.236 260.22589 260.22589 51912.409 51912.409 6706.6982 6706.6982 Loop time of 11.4221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.564 ns/day, 3.173 hours/ns, 87.550 timesteps/s, 175.099 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.276 | 11.276 | 11.276 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059358 | 0.059358 | 0.059358 | 0.0 | 0.52 Output | 3.706e-05 | 3.706e-05 | 3.706e-05 | 0.0 | 0.00 Modify | 0.070217 | 0.070217 | 0.070217 | 0.0 | 0.61 Other | | 0.01664 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79323e+06 ave 2.79323e+06 max 2.79323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793226 Ave neighs/atom = 1396.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155690076161, Press = 89.8780240084613 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1052000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1052000 -64991.996 -64991.996 -65059.236 -65059.236 260.22589 260.22589 51912.409 51912.409 6706.6982 6706.6982 1053000 -64992.032 -64992.032 -65059.066 -65059.066 259.42732 259.42732 51889.714 51889.714 13842.826 13842.826 Loop time of 11.4781 on 1 procs for 1000 steps with 2000 atoms Performance: 7.527 ns/day, 3.188 hours/ns, 87.122 timesteps/s, 174.244 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.323 | 11.323 | 11.323 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062061 | 0.062061 | 0.062061 | 0.0 | 0.54 Output | 3.759e-05 | 3.759e-05 | 3.759e-05 | 0.0 | 0.00 Modify | 0.073292 | 0.073292 | 0.073292 | 0.0 | 0.64 Other | | 0.01928 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79395e+06 ave 2.79395e+06 max 2.79395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793952 Ave neighs/atom = 1396.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155394870923, Press = 91.6538763905153 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1053000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1053000 -64992.032 -64992.032 -65059.066 -65059.066 259.42732 259.42732 51889.714 51889.714 13842.826 13842.826 1054000 -64991.139 -64991.139 -65056.219 -65056.219 251.86751 251.86751 51847.975 51847.975 27449.225 27449.225 Loop time of 11.3618 on 1 procs for 1000 steps with 2000 atoms Performance: 7.604 ns/day, 3.156 hours/ns, 88.014 timesteps/s, 176.029 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06212 | 0.06212 | 0.06212 | 0.0 | 0.55 Output | 3.9263e-05 | 3.9263e-05 | 3.9263e-05 | 0.0 | 0.00 Modify | 0.071555 | 0.071555 | 0.071555 | 0.0 | 0.63 Other | | 0.01864 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79501e+06 ave 2.79501e+06 max 2.79501e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795012 Ave neighs/atom = 1397.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15504671703, Press = 92.0608123404305 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1054000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1054000 -64991.139 -64991.139 -65056.219 -65056.219 251.86751 251.86751 51847.975 51847.975 27449.225 27449.225 1055000 -64992.71 -64992.71 -65057.967 -65057.967 252.55326 252.55326 51875.706 51875.706 18455.879 18455.879 Loop time of 11.3393 on 1 procs for 1000 steps with 2000 atoms Performance: 7.620 ns/day, 3.150 hours/ns, 88.189 timesteps/s, 176.378 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.194 | 11.194 | 11.194 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059266 | 0.059266 | 0.059266 | 0.0 | 0.52 Output | 3.9054e-05 | 3.9054e-05 | 3.9054e-05 | 0.0 | 0.00 Modify | 0.069683 | 0.069683 | 0.069683 | 0.0 | 0.61 Other | | 0.01678 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79698e+06 ave 2.79698e+06 max 2.79698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796978 Ave neighs/atom = 1398.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155152021223, Press = 91.7158215565228 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1055000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1055000 -64992.71 -64992.71 -65057.967 -65057.967 252.55326 252.55326 51875.706 51875.706 18455.879 18455.879 1056000 -64993.111 -64993.111 -65058.565 -65058.565 253.31518 253.31518 51909.988 51909.988 7345.5995 7345.5995 Loop time of 11.4531 on 1 procs for 1000 steps with 2000 atoms Performance: 7.544 ns/day, 3.181 hours/ns, 87.313 timesteps/s, 174.626 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.306 | 11.306 | 11.306 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058108 | 0.058108 | 0.058108 | 0.0 | 0.51 Output | 4.0866e-05 | 4.0866e-05 | 4.0866e-05 | 0.0 | 0.00 Modify | 0.07227 | 0.07227 | 0.07227 | 0.0 | 0.63 Other | | 0.01705 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79575e+06 ave 2.79575e+06 max 2.79575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795750 Ave neighs/atom = 1397.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15515618006, Press = 95.2734497835167 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1056000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1056000 -64993.111 -64993.111 -65058.565 -65058.565 253.31518 253.31518 51909.988 51909.988 7345.5995 7345.5995 1057000 -64991.074 -64991.074 -65056.643 -65056.643 253.75882 253.75882 51905.677 51905.677 9241.1327 9241.1327 Loop time of 11.2485 on 1 procs for 1000 steps with 2000 atoms Performance: 7.681 ns/day, 3.125 hours/ns, 88.901 timesteps/s, 177.801 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05958 | 0.05958 | 0.05958 | 0.0 | 0.53 Output | 6.989e-05 | 6.989e-05 | 6.989e-05 | 0.0 | 0.00 Modify | 0.070869 | 0.070869 | 0.070869 | 0.0 | 0.63 Other | | 0.01753 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79409e+06 ave 2.79409e+06 max 2.79409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794094 Ave neighs/atom = 1397.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155004006825, Press = 95.5317286665002 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1057000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1057000 -64991.074 -64991.074 -65056.643 -65056.643 253.75882 253.75882 51905.677 51905.677 9241.1327 9241.1327 1058000 -64990.645 -64990.645 -65057.566 -65057.566 258.99012 258.99012 51924.574 51924.574 3155.7855 3155.7855 Loop time of 11.6226 on 1 procs for 1000 steps with 2000 atoms Performance: 7.434 ns/day, 3.228 hours/ns, 86.039 timesteps/s, 172.079 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06286 | 0.06286 | 0.06286 | 0.0 | 0.54 Output | 3.8372e-05 | 3.8372e-05 | 3.8372e-05 | 0.0 | 0.00 Modify | 0.073 | 0.073 | 0.073 | 0.0 | 0.63 Other | | 0.01846 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79424e+06 ave 2.79424e+06 max 2.79424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794240 Ave neighs/atom = 1397.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15467126125, Press = 94.5308748763317 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1058000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1058000 -64990.645 -64990.645 -65057.566 -65057.566 258.99012 258.99012 51924.574 51924.574 3155.7855 3155.7855 1059000 -64993.03 -64993.03 -65058.221 -65058.221 252.29702 252.29702 51946.884 51946.884 -3911.8973 -3911.8973 Loop time of 11.3127 on 1 procs for 1000 steps with 2000 atoms Performance: 7.637 ns/day, 3.142 hours/ns, 88.396 timesteps/s, 176.792 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.164 | 11.164 | 11.164 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060062 | 0.060062 | 0.060062 | 0.0 | 0.53 Output | 3.9514e-05 | 3.9514e-05 | 3.9514e-05 | 0.0 | 0.00 Modify | 0.070771 | 0.070771 | 0.070771 | 0.0 | 0.63 Other | | 0.01756 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793416 Ave neighs/atom = 1396.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154347813875, Press = 94.9635323957497 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1059000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1059000 -64993.03 -64993.03 -65058.221 -65058.221 252.29702 252.29702 51946.884 51946.884 -3911.8973 -3911.8973 1060000 -64995.549 -64995.549 -65058.424 -65058.424 243.33505 243.33505 51948.297 51948.297 -4621.5472 -4621.5472 Loop time of 11.6004 on 1 procs for 1000 steps with 2000 atoms Performance: 7.448 ns/day, 3.222 hours/ns, 86.204 timesteps/s, 172.407 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.451 | 11.451 | 11.451 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060516 | 0.060516 | 0.060516 | 0.0 | 0.52 Output | 3.8602e-05 | 3.8602e-05 | 3.8602e-05 | 0.0 | 0.00 Modify | 0.07169 | 0.07169 | 0.07169 | 0.0 | 0.62 Other | | 0.01734 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79213e+06 ave 2.79213e+06 max 2.79213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792128 Ave neighs/atom = 1396.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.154229934596, Press = 93.6221865719483 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1060000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1060000 -64995.549 -64995.549 -65058.424 -65058.424 243.33505 243.33505 51948.297 51948.297 -4621.5472 -4621.5472 1061000 -64993.032 -64993.032 -65057.84 -65057.84 250.81106 250.81106 51971.204 51971.204 -11607.717 -11607.717 Loop time of 11.2266 on 1 procs for 1000 steps with 2000 atoms Performance: 7.696 ns/day, 3.118 hours/ns, 89.074 timesteps/s, 178.149 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058891 | 0.058891 | 0.058891 | 0.0 | 0.52 Output | 3.746e-05 | 3.746e-05 | 3.746e-05 | 0.0 | 0.00 Modify | 0.069309 | 0.069309 | 0.069309 | 0.0 | 0.62 Other | | 0.01738 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79202e+06 ave 2.79202e+06 max 2.79202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792018 Ave neighs/atom = 1396.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153945929762, Press = 91.4550411785817 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1061000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1061000 -64993.032 -64993.032 -65057.84 -65057.84 250.81106 250.81106 51971.204 51971.204 -11607.717 -11607.717 1062000 -64990.974 -64990.974 -65056.289 -65056.289 252.77717 252.77717 51954.858 51954.858 -6056.1604 -6056.1604 Loop time of 11.3277 on 1 procs for 1000 steps with 2000 atoms Performance: 7.627 ns/day, 3.147 hours/ns, 88.279 timesteps/s, 176.559 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058083 | 0.058083 | 0.058083 | 0.0 | 0.51 Output | 0.00013681 | 0.00013681 | 0.00013681 | 0.0 | 0.00 Modify | 0.070298 | 0.070298 | 0.070298 | 0.0 | 0.62 Other | | 0.01655 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79085e+06 ave 2.79085e+06 max 2.79085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790846 Ave neighs/atom = 1395.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15360236999, Press = 92.7992169629251 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1062000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1062000 -64990.974 -64990.974 -65056.289 -65056.289 252.77717 252.77717 51954.858 51954.858 -6056.1604 -6056.1604 1063000 -64991.031 -64991.031 -65057.336 -65057.336 256.60409 256.60409 51948.061 51948.061 -4179.742 -4179.742 Loop time of 12.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 7.183 ns/day, 3.341 hours/ns, 83.134 timesteps/s, 166.268 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062931 | 0.062931 | 0.062931 | 0.0 | 0.52 Output | 4.0836e-05 | 4.0836e-05 | 4.0836e-05 | 0.0 | 0.00 Modify | 0.076317 | 0.076317 | 0.076317 | 0.0 | 0.63 Other | | 0.01824 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7917e+06 ave 2.7917e+06 max 2.7917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791702 Ave neighs/atom = 1395.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153711804384, Press = 95.5453883651029 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1063000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1063000 -64991.031 -64991.031 -65057.336 -65057.336 256.60409 256.60409 51948.061 51948.061 -4179.742 -4179.742 1064000 -64990.799 -64990.799 -65056.449 -65056.449 254.07186 254.07186 51962.774 51962.774 -8383.2472 -8383.2472 Loop time of 11.5604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.474 ns/day, 3.211 hours/ns, 86.502 timesteps/s, 173.004 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.404 | 11.404 | 11.404 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063736 | 0.063736 | 0.063736 | 0.0 | 0.55 Output | 3.8672e-05 | 3.8672e-05 | 3.8672e-05 | 0.0 | 0.00 Modify | 0.073581 | 0.073581 | 0.073581 | 0.0 | 0.64 Other | | 0.0192 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79209e+06 ave 2.79209e+06 max 2.79209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792094 Ave neighs/atom = 1396.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153753904125, Press = 96.7859866222654 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1064000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1064000 -64990.799 -64990.799 -65056.449 -65056.449 254.07186 254.07186 51962.774 51962.774 -8383.2472 -8383.2472 1065000 -64993.896 -64993.896 -65058.603 -65058.603 250.42351 250.42351 51929.567 51929.567 1329.374 1329.374 Loop time of 11.4905 on 1 procs for 1000 steps with 2000 atoms Performance: 7.519 ns/day, 3.192 hours/ns, 87.028 timesteps/s, 174.057 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061176 | 0.061176 | 0.061176 | 0.0 | 0.53 Output | 6.5042e-05 | 6.5042e-05 | 6.5042e-05 | 0.0 | 0.00 Modify | 0.072577 | 0.072577 | 0.072577 | 0.0 | 0.63 Other | | 0.01813 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79167e+06 ave 2.79167e+06 max 2.79167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791672 Ave neighs/atom = 1395.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15335998853, Press = 96.1470335619923 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1065000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1065000 -64993.896 -64993.896 -65058.603 -65058.603 250.42351 250.42351 51929.567 51929.567 1329.374 1329.374 1066000 -64990.291 -64990.291 -65057.746 -65057.746 261.05548 261.05548 51927.162 51927.162 2333.7265 2333.7265 Loop time of 11.3671 on 1 procs for 1000 steps with 2000 atoms Performance: 7.601 ns/day, 3.158 hours/ns, 87.973 timesteps/s, 175.947 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.217 | 11.217 | 11.217 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060658 | 0.060658 | 0.060658 | 0.0 | 0.53 Output | 4.6948e-05 | 4.6948e-05 | 4.6948e-05 | 0.0 | 0.00 Modify | 0.071243 | 0.071243 | 0.071243 | 0.0 | 0.63 Other | | 0.01769 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79302e+06 ave 2.79302e+06 max 2.79302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793024 Ave neighs/atom = 1396.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153124748023, Press = 95.014563190227 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1066000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1066000 -64990.291 -64990.291 -65057.746 -65057.746 261.05548 261.05548 51927.162 51927.162 2333.7265 2333.7265 1067000 -64995.422 -64995.422 -65060.013 -65060.013 249.9717 249.9717 51910.304 51910.304 7268.3006 7268.3006 Loop time of 11.439 on 1 procs for 1000 steps with 2000 atoms Performance: 7.553 ns/day, 3.178 hours/ns, 87.420 timesteps/s, 174.840 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.289 | 11.289 | 11.289 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05958 | 0.05958 | 0.05958 | 0.0 | 0.52 Output | 8.2966e-05 | 8.2966e-05 | 8.2966e-05 | 0.0 | 0.00 Modify | 0.07235 | 0.07235 | 0.07235 | 0.0 | 0.63 Other | | 0.01814 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79324e+06 ave 2.79324e+06 max 2.79324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793236 Ave neighs/atom = 1396.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153160273307, Press = 92.1213638654907 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1067000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1067000 -64995.422 -64995.422 -65060.013 -65060.013 249.9717 249.9717 51910.304 51910.304 7268.3006 7268.3006 1068000 -64991.184 -64991.184 -65056.753 -65056.753 253.76075 253.76075 51836.6 51836.6 31027.819 31027.819 Loop time of 11.6105 on 1 procs for 1000 steps with 2000 atoms Performance: 7.442 ns/day, 3.225 hours/ns, 86.129 timesteps/s, 172.257 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.448 | 11.448 | 11.448 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066713 | 0.066713 | 0.066713 | 0.0 | 0.57 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.07524 | 0.07524 | 0.07524 | 0.0 | 0.65 Other | | 0.0206 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7937e+06 ave 2.7937e+06 max 2.7937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793700 Ave neighs/atom = 1396.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153213749661, Press = 93.4582524498095 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1068000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1068000 -64991.184 -64991.184 -65056.753 -65056.753 253.76075 253.76075 51836.6 51836.6 31027.819 31027.819 1069000 -64993.076 -64993.076 -65058.605 -65058.605 253.60075 253.60075 51881.024 51881.024 16607.29 16607.29 Loop time of 11.3224 on 1 procs for 1000 steps with 2000 atoms Performance: 7.631 ns/day, 3.145 hours/ns, 88.321 timesteps/s, 176.641 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.157 | 11.157 | 11.157 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067751 | 0.067751 | 0.067751 | 0.0 | 0.60 Output | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 | 0.0 | 0.00 Modify | 0.075656 | 0.075656 | 0.075656 | 0.0 | 0.67 Other | | 0.0216 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79762e+06 ave 2.79762e+06 max 2.79762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797618 Ave neighs/atom = 1398.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153221483636, Press = 93.1869914213621 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1069000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1069000 -64993.076 -64993.076 -65058.605 -65058.605 253.60075 253.60075 51881.024 51881.024 16607.29 16607.29 1070000 -64989.702 -64989.702 -65054.891 -65054.891 252.28636 252.28636 51902.522 51902.522 10184.296 10184.296 Loop time of 11.7377 on 1 procs for 1000 steps with 2000 atoms Performance: 7.361 ns/day, 3.260 hours/ns, 85.195 timesteps/s, 170.391 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.569 | 11.569 | 11.569 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069261 | 0.069261 | 0.069261 | 0.0 | 0.59 Output | 3.8332e-05 | 3.8332e-05 | 3.8332e-05 | 0.0 | 0.00 Modify | 0.076788 | 0.076788 | 0.076788 | 0.0 | 0.65 Other | | 0.02249 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79538e+06 ave 2.79538e+06 max 2.79538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795384 Ave neighs/atom = 1397.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153135954001, Press = 95.750915165933 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1070000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1070000 -64989.702 -64989.702 -65054.891 -65054.891 252.28636 252.28636 51902.522 51902.522 10184.296 10184.296 1071000 -64991.98 -64991.98 -65057.612 -65057.612 254.00255 254.00255 51909.275 51909.275 7880.6508 7880.6508 Loop time of 11.4851 on 1 procs for 1000 steps with 2000 atoms Performance: 7.523 ns/day, 3.190 hours/ns, 87.069 timesteps/s, 174.139 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.318 | 11.318 | 11.318 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069441 | 0.069441 | 0.069441 | 0.0 | 0.60 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.074941 | 0.074941 | 0.074941 | 0.0 | 0.65 Other | | 0.02216 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79422e+06 ave 2.79422e+06 max 2.79422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794216 Ave neighs/atom = 1397.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152985739185, Press = 94.4641699418249 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1071000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1071000 -64991.98 -64991.98 -65057.612 -65057.612 254.00255 254.00255 51909.275 51909.275 7880.6508 7880.6508 1072000 -64991.461 -64991.461 -65058.06 -65058.06 257.74462 257.74462 51929.702 51929.702 1598.6529 1598.6529 Loop time of 11.3092 on 1 procs for 1000 steps with 2000 atoms Performance: 7.640 ns/day, 3.141 hours/ns, 88.423 timesteps/s, 176.847 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.146 | 11.146 | 11.146 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068249 | 0.068249 | 0.068249 | 0.0 | 0.60 Output | 8.7904e-05 | 8.7904e-05 | 8.7904e-05 | 0.0 | 0.00 Modify | 0.073598 | 0.073598 | 0.073598 | 0.0 | 0.65 Other | | 0.02178 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79424e+06 ave 2.79424e+06 max 2.79424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794242 Ave neighs/atom = 1397.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152942681305, Press = 94.3605862854447 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1072000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1072000 -64991.461 -64991.461 -65058.06 -65058.06 257.74462 257.74462 51929.702 51929.702 1598.6529 1598.6529 1073000 -64991.355 -64991.355 -65056.811 -65056.811 253.3238 253.3238 51965.085 51965.085 -9427.1014 -9427.1014 Loop time of 11.7113 on 1 procs for 1000 steps with 2000 atoms Performance: 7.377 ns/day, 3.253 hours/ns, 85.387 timesteps/s, 170.775 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.543 | 11.543 | 11.543 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069554 | 0.069554 | 0.069554 | 0.0 | 0.59 Output | 5.4192e-05 | 5.4192e-05 | 5.4192e-05 | 0.0 | 0.00 Modify | 0.077099 | 0.077099 | 0.077099 | 0.0 | 0.66 Other | | 0.02208 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79277e+06 ave 2.79277e+06 max 2.79277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792766 Ave neighs/atom = 1396.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153234009906, Press = 93.6648321082471 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1073000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1073000 -64991.355 -64991.355 -65056.811 -65056.811 253.3238 253.3238 51965.085 51965.085 -9427.1014 -9427.1014 1074000 -64991.388 -64991.388 -65057.111 -65057.111 254.35279 254.35279 51946.774 51946.774 -3878.0701 -3878.0701 Loop time of 11.543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.485 ns/day, 3.206 hours/ns, 86.632 timesteps/s, 173.264 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.376 | 11.376 | 11.376 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06934 | 0.06934 | 0.06934 | 0.0 | 0.60 Output | 3.8382e-05 | 3.8382e-05 | 3.8382e-05 | 0.0 | 0.00 Modify | 0.075906 | 0.075906 | 0.075906 | 0.0 | 0.66 Other | | 0.02214 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79129e+06 ave 2.79129e+06 max 2.79129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791294 Ave neighs/atom = 1395.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153169291309, Press = 93.5179775519708 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1074000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1074000 -64991.388 -64991.388 -65057.111 -65057.111 254.35279 254.35279 51946.774 51946.774 -3878.0701 -3878.0701 1075000 -64993.565 -64993.565 -65059.222 -65059.222 254.09919 254.09919 51951.015 51951.015 -5327.9684 -5327.9684 Loop time of 11.4269 on 1 procs for 1000 steps with 2000 atoms Performance: 7.561 ns/day, 3.174 hours/ns, 87.513 timesteps/s, 175.026 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068216 | 0.068216 | 0.068216 | 0.0 | 0.60 Output | 3.8773e-05 | 3.8773e-05 | 3.8773e-05 | 0.0 | 0.00 Modify | 0.075281 | 0.075281 | 0.075281 | 0.0 | 0.66 Other | | 0.02171 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79239e+06 ave 2.79239e+06 max 2.79239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792392 Ave neighs/atom = 1396.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152763440328, Press = 96.3910808701406 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1075000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1075000 -64993.565 -64993.565 -65059.222 -65059.222 254.09919 254.09919 51951.015 51951.015 -5327.9684 -5327.9684 1076000 -64992.465 -64992.465 -65057.536 -65057.536 251.83278 251.83278 51945.979 51945.979 -3623.9142 -3623.9142 Loop time of 11.3054 on 1 procs for 1000 steps with 2000 atoms Performance: 7.642 ns/day, 3.140 hours/ns, 88.453 timesteps/s, 176.906 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.142 | 11.142 | 11.142 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068293 | 0.068293 | 0.068293 | 0.0 | 0.60 Output | 3.5848e-05 | 3.5848e-05 | 3.5848e-05 | 0.0 | 0.00 Modify | 0.0732 | 0.0732 | 0.0732 | 0.0 | 0.65 Other | | 0.02224 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79193e+06 ave 2.79193e+06 max 2.79193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791928 Ave neighs/atom = 1395.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152445145427, Press = 98.0070298075808 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1076000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1076000 -64992.465 -64992.465 -65057.536 -65057.536 251.83278 251.83278 51945.979 51945.979 -3623.9142 -3623.9142 1077000 -64991.15 -64991.15 -65057.308 -65057.308 256.04059 256.04059 51970.893 51970.893 -11391.573 -11391.573 Loop time of 11.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.829 timesteps/s, 179.658 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.981 | 10.981 | 10.981 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061307 | 0.061307 | 0.061307 | 0.0 | 0.55 Output | 3.9063e-05 | 3.9063e-05 | 3.9063e-05 | 0.0 | 0.00 Modify | 0.070514 | 0.070514 | 0.070514 | 0.0 | 0.63 Other | | 0.01926 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79258e+06 ave 2.79258e+06 max 2.79258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792582 Ave neighs/atom = 1396.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152403201983, Press = 98.5967570631188 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1077000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1077000 -64991.15 -64991.15 -65057.308 -65057.308 256.04059 256.04059 51970.893 51970.893 -11391.573 -11391.573 1078000 -64991.988 -64991.988 -65058.227 -65058.227 256.35426 256.35426 51936.937 51936.937 -706.62277 -706.62277 Loop time of 11.274 on 1 procs for 1000 steps with 2000 atoms Performance: 7.664 ns/day, 3.132 hours/ns, 88.700 timesteps/s, 177.400 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.122 | 11.122 | 11.122 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062015 | 0.062015 | 0.062015 | 0.0 | 0.55 Output | 5.1406e-05 | 5.1406e-05 | 5.1406e-05 | 0.0 | 0.00 Modify | 0.0712 | 0.0712 | 0.0712 | 0.0 | 0.63 Other | | 0.01899 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79135e+06 ave 2.79135e+06 max 2.79135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791346 Ave neighs/atom = 1395.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15256463004, Press = 97.9681919813222 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1078000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1078000 -64991.988 -64991.988 -65058.227 -65058.227 256.35426 256.35426 51936.937 51936.937 -706.62277 -706.62277 1079000 -64993.082 -64993.082 -65058.431 -65058.431 252.90509 252.90509 51917.131 51917.131 4997.8109 4997.8109 Loop time of 11.2554 on 1 procs for 1000 steps with 2000 atoms Performance: 7.676 ns/day, 3.126 hours/ns, 88.846 timesteps/s, 177.692 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.108 | 11.108 | 11.108 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05891 | 0.05891 | 0.05891 | 0.0 | 0.52 Output | 3.9223e-05 | 3.9223e-05 | 3.9223e-05 | 0.0 | 0.00 Modify | 0.070661 | 0.070661 | 0.070661 | 0.0 | 0.63 Other | | 0.01733 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79251e+06 ave 2.79251e+06 max 2.79251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792514 Ave neighs/atom = 1396.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152623189287, Press = 97.2879825446889 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1079000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1079000 -64993.082 -64993.082 -65058.431 -65058.431 252.90509 252.90509 51917.131 51917.131 4997.8109 4997.8109 1080000 -64991.809 -64991.809 -65057.279 -65057.279 253.37594 253.37594 51921.32 51921.32 4245.2776 4245.2776 Loop time of 11.2225 on 1 procs for 1000 steps with 2000 atoms Performance: 7.699 ns/day, 3.117 hours/ns, 89.107 timesteps/s, 178.213 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.077 | 11.077 | 11.077 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058533 | 0.058533 | 0.058533 | 0.0 | 0.52 Output | 5.4301e-05 | 5.4301e-05 | 5.4301e-05 | 0.0 | 0.00 Modify | 0.069823 | 0.069823 | 0.069823 | 0.0 | 0.62 Other | | 0.01707 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7936e+06 ave 2.7936e+06 max 2.7936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793602 Ave neighs/atom = 1396.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152714762979, Press = 94.3176709515445 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1080000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1080000 -64991.809 -64991.809 -65057.279 -65057.279 253.37594 253.37594 51921.32 51921.32 4245.2776 4245.2776 1081000 -64989.541 -64989.541 -65056.451 -65056.451 258.94771 258.94771 51931.893 51931.893 1182.1534 1182.1534 Loop time of 11.432 on 1 procs for 1000 steps with 2000 atoms Performance: 7.558 ns/day, 3.176 hours/ns, 87.474 timesteps/s, 174.948 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059037 | 0.059037 | 0.059037 | 0.0 | 0.52 Output | 5.901e-05 | 5.901e-05 | 5.901e-05 | 0.0 | 0.00 Modify | 0.070502 | 0.070502 | 0.070502 | 0.0 | 0.62 Other | | 0.01768 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79339e+06 ave 2.79339e+06 max 2.79339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793392 Ave neighs/atom = 1396.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153151584144, Press = 93.0189658007283 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1081000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1081000 -64989.541 -64989.541 -65056.451 -65056.451 258.94771 258.94771 51931.893 51931.893 1182.1534 1182.1534 1082000 -64993.408 -64993.408 -65058.128 -65058.128 250.47252 250.47252 51905.467 51905.467 9052.1993 9052.1993 Loop time of 11.4239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.563 ns/day, 3.173 hours/ns, 87.535 timesteps/s, 175.071 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.27 | 11.27 | 11.27 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062368 | 0.062368 | 0.062368 | 0.0 | 0.55 Output | 4.5095e-05 | 4.5095e-05 | 4.5095e-05 | 0.0 | 0.00 Modify | 0.072221 | 0.072221 | 0.072221 | 0.0 | 0.63 Other | | 0.01886 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79282e+06 ave 2.79282e+06 max 2.79282e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792820 Ave neighs/atom = 1396.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153177551497, Press = 89.7861341486397 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1082000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1082000 -64993.408 -64993.408 -65058.128 -65058.128 250.47252 250.47252 51905.467 51905.467 9052.1993 9052.1993 1083000 -64992.24 -64992.24 -65057.846 -65057.846 253.9036 253.9036 51890.877 51890.877 13764.65 13764.65 Loop time of 11.452 on 1 procs for 1000 steps with 2000 atoms Performance: 7.545 ns/day, 3.181 hours/ns, 87.321 timesteps/s, 174.642 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.296 | 11.296 | 11.296 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063385 | 0.063385 | 0.063385 | 0.0 | 0.55 Output | 6.5863e-05 | 6.5863e-05 | 6.5863e-05 | 0.0 | 0.00 Modify | 0.073226 | 0.073226 | 0.073226 | 0.0 | 0.64 Other | | 0.01917 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79429e+06 ave 2.79429e+06 max 2.79429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794286 Ave neighs/atom = 1397.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153096778048, Press = 91.2292869803144 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1083000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1083000 -64992.24 -64992.24 -65057.846 -65057.846 253.9036 253.9036 51890.877 51890.877 13764.65 13764.65 1084000 -64991.897 -64991.897 -65056.517 -65056.517 250.08525 250.08525 51912.275 51912.275 7272.5954 7272.5954 Loop time of 11.4336 on 1 procs for 1000 steps with 2000 atoms Performance: 7.557 ns/day, 3.176 hours/ns, 87.462 timesteps/s, 174.924 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.28 | 11.28 | 11.28 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061827 | 0.061827 | 0.061827 | 0.0 | 0.54 Output | 5.9151e-05 | 5.9151e-05 | 5.9151e-05 | 0.0 | 0.00 Modify | 0.072262 | 0.072262 | 0.072262 | 0.0 | 0.63 Other | | 0.01898 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79489e+06 ave 2.79489e+06 max 2.79489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794886 Ave neighs/atom = 1397.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153536520527, Press = 93.8877482937356 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1084000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1084000 -64991.897 -64991.897 -65056.517 -65056.517 250.08525 250.08525 51912.275 51912.275 7272.5954 7272.5954 1085000 -64987.826 -64987.826 -65055.886 -65055.886 263.39872 263.39872 51932.463 51932.463 1020.9358 1020.9358 Loop time of 11.2605 on 1 procs for 1000 steps with 2000 atoms Performance: 7.673 ns/day, 3.128 hours/ns, 88.806 timesteps/s, 177.612 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.107 | 11.107 | 11.107 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062541 | 0.062541 | 0.062541 | 0.0 | 0.56 Output | 5.7257e-05 | 5.7257e-05 | 5.7257e-05 | 0.0 | 0.00 Modify | 0.071404 | 0.071404 | 0.071404 | 0.0 | 0.63 Other | | 0.01905 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79405e+06 ave 2.79405e+06 max 2.79405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794052 Ave neighs/atom = 1397.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153641253683, Press = 97.1374544920156 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1085000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1085000 -64987.826 -64987.826 -65055.886 -65055.886 263.39872 263.39872 51932.463 51932.463 1020.9358 1020.9358 1086000 -64995.827 -64995.827 -65059.503 -65059.503 246.43153 246.43153 51940.821 51940.821 -2257.0856 -2257.0856 Loop time of 11.5936 on 1 procs for 1000 steps with 2000 atoms Performance: 7.452 ns/day, 3.220 hours/ns, 86.255 timesteps/s, 172.509 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.436 | 11.436 | 11.436 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063303 | 0.063303 | 0.063303 | 0.0 | 0.55 Output | 5.7077e-05 | 5.7077e-05 | 5.7077e-05 | 0.0 | 0.00 Modify | 0.07447 | 0.07447 | 0.07447 | 0.0 | 0.64 Other | | 0.01966 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79262e+06 ave 2.79262e+06 max 2.79262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792618 Ave neighs/atom = 1396.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15313760604, Press = 94.6220029730687 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1086000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1086000 -64995.827 -64995.827 -65059.503 -65059.503 246.43153 246.43153 51940.821 51940.821 -2257.0856 -2257.0856 1087000 -64990.623 -64990.623 -65057.156 -65057.156 257.48825 257.48825 51968.544 51968.544 -10856.627 -10856.627 Loop time of 11.3834 on 1 procs for 1000 steps with 2000 atoms Performance: 7.590 ns/day, 3.162 hours/ns, 87.847 timesteps/s, 175.694 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.22 | 11.22 | 11.22 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067047 | 0.067047 | 0.067047 | 0.0 | 0.59 Output | 5.8058e-05 | 5.8058e-05 | 5.8058e-05 | 0.0 | 0.00 Modify | 0.07464 | 0.07464 | 0.07464 | 0.0 | 0.66 Other | | 0.0212 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79241e+06 ave 2.79241e+06 max 2.79241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792408 Ave neighs/atom = 1396.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152585214708, Press = 91.5955230773278 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1087000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1087000 -64990.623 -64990.623 -65057.156 -65057.156 257.48825 257.48825 51968.544 51968.544 -10856.627 -10856.627 1088000 -64992.13 -64992.13 -65057.178 -65057.178 251.74189 251.74189 51983.083 51983.083 -15067.189 -15067.189 Loop time of 11.4807 on 1 procs for 1000 steps with 2000 atoms Performance: 7.526 ns/day, 3.189 hours/ns, 87.103 timesteps/s, 174.206 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063852 | 0.063852 | 0.063852 | 0.0 | 0.56 Output | 7.2376e-05 | 7.2376e-05 | 7.2376e-05 | 0.0 | 0.00 Modify | 0.073008 | 0.073008 | 0.073008 | 0.0 | 0.64 Other | | 0.01947 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79129e+06 ave 2.79129e+06 max 2.79129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791288 Ave neighs/atom = 1395.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152421444924, Press = 88.2068417946477 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1088000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1088000 -64992.13 -64992.13 -65057.178 -65057.178 251.74189 251.74189 51983.083 51983.083 -15067.189 -15067.189 1089000 -64994.17 -64994.17 -65057.412 -65057.412 244.75603 244.75603 52019.111 52019.111 -26473.346 -26473.346 Loop time of 11.1628 on 1 procs for 1000 steps with 2000 atoms Performance: 7.740 ns/day, 3.101 hours/ns, 89.584 timesteps/s, 179.167 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063626 | 0.063626 | 0.063626 | 0.0 | 0.57 Output | 5.1125e-05 | 5.1125e-05 | 5.1125e-05 | 0.0 | 0.00 Modify | 0.071163 | 0.071163 | 0.071163 | 0.0 | 0.64 Other | | 0.01973 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7905e+06 ave 2.7905e+06 max 2.7905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790498 Ave neighs/atom = 1395.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152539019461, Press = 88.9945140675012 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1089000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1089000 -64994.17 -64994.17 -65057.412 -65057.412 244.75603 244.75603 52019.111 52019.111 -26473.346 -26473.346 1090000 -64992.693 -64992.693 -65057.317 -65057.317 250.10335 250.10335 51990.169 51990.169 -17250.651 -17250.651 Loop time of 11.2415 on 1 procs for 1000 steps with 2000 atoms Performance: 7.686 ns/day, 3.123 hours/ns, 88.956 timesteps/s, 177.912 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066087 | 0.066087 | 0.066087 | 0.0 | 0.59 Output | 3.8132e-05 | 3.8132e-05 | 3.8132e-05 | 0.0 | 0.00 Modify | 0.073427 | 0.073427 | 0.073427 | 0.0 | 0.65 Other | | 0.02116 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16514 ave 16514 max 16514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7887e+06 ave 2.7887e+06 max 2.7887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788700 Ave neighs/atom = 1394.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152841284251, Press = 89.7958404424896 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1090000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1090000 -64992.693 -64992.693 -65057.317 -65057.317 250.10335 250.10335 51990.169 51990.169 -17250.651 -17250.651 1091000 -64994.032 -64994.032 -65059.869 -65059.869 254.79453 254.79453 51944.81 51944.81 -3491.2976 -3491.2976 Loop time of 11.3018 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.482 timesteps/s, 176.963 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.139 | 11.139 | 11.139 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067705 | 0.067705 | 0.067705 | 0.0 | 0.60 Output | 3.9234e-05 | 3.9234e-05 | 3.9234e-05 | 0.0 | 0.00 Modify | 0.073097 | 0.073097 | 0.073097 | 0.0 | 0.65 Other | | 0.02174 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79003e+06 ave 2.79003e+06 max 2.79003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790032 Ave neighs/atom = 1395.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152435772628, Press = 89.3127090410086 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1091000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1091000 -64994.032 -64994.032 -65059.869 -65059.869 254.79453 254.79453 51944.81 51944.81 -3491.2976 -3491.2976 1092000 -64992.509 -64992.509 -65057.929 -65057.929 253.18198 253.18198 51934.61 51934.61 -143.15168 -143.15168 Loop time of 11.1991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.715 ns/day, 3.111 hours/ns, 89.293 timesteps/s, 178.586 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065036 | 0.065036 | 0.065036 | 0.0 | 0.58 Output | 4.1548e-05 | 4.1548e-05 | 4.1548e-05 | 0.0 | 0.00 Modify | 0.071852 | 0.071852 | 0.071852 | 0.0 | 0.64 Other | | 0.02 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79206e+06 ave 2.79206e+06 max 2.79206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792056 Ave neighs/atom = 1396.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152146657746, Press = 90.726461001803 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1092000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1092000 -64992.509 -64992.509 -65057.929 -65057.929 253.18198 253.18198 51934.61 51934.61 -143.15168 -143.15168 1093000 -64991.256 -64991.256 -65055.427 -65055.427 248.34885 248.34885 51927.673 51927.673 2612.9411 2612.9411 Loop time of 11.1609 on 1 procs for 1000 steps with 2000 atoms Performance: 7.741 ns/day, 3.100 hours/ns, 89.599 timesteps/s, 179.198 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062474 | 0.062474 | 0.062474 | 0.0 | 0.56 Output | 5.2749e-05 | 5.2749e-05 | 5.2749e-05 | 0.0 | 0.00 Modify | 0.070871 | 0.070871 | 0.070871 | 0.0 | 0.63 Other | | 0.01941 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79307e+06 ave 2.79307e+06 max 2.79307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793070 Ave neighs/atom = 1396.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151956679768, Press = 88.3668614512222 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1093000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1093000 -64991.256 -64991.256 -65055.427 -65055.427 248.34885 248.34885 51927.673 51927.673 2612.9411 2612.9411 1094000 -64990.446 -64990.446 -65055.223 -65055.223 250.69349 250.69349 51910.454 51910.454 7888.3047 7888.3047 Loop time of 11.3338 on 1 procs for 1000 steps with 2000 atoms Performance: 7.623 ns/day, 3.148 hours/ns, 88.232 timesteps/s, 176.464 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.19 | 11.19 | 11.19 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05992 | 0.05992 | 0.05992 | 0.0 | 0.53 Output | 3.6578e-05 | 3.6578e-05 | 3.6578e-05 | 0.0 | 0.00 Modify | 0.067933 | 0.067933 | 0.067933 | 0.0 | 0.60 Other | | 0.01598 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79303e+06 ave 2.79303e+06 max 2.79303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793028 Ave neighs/atom = 1396.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151875645437, Press = 89.9622546124022 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1094000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1094000 -64990.446 -64990.446 -65055.223 -65055.223 250.69349 250.69349 51910.454 51910.454 7888.3047 7888.3047 1095000 -64993.597 -64993.597 -65057.737 -65057.737 248.22929 248.22929 51888.217 51888.217 14523.709 14523.709 Loop time of 10.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.105 timesteps/s, 182.209 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053744 | 0.053744 | 0.053744 | 0.0 | 0.49 Output | 3.6388e-05 | 3.6388e-05 | 3.6388e-05 | 0.0 | 0.00 Modify | 0.060603 | 0.060603 | 0.060603 | 0.0 | 0.55 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79401e+06 ave 2.79401e+06 max 2.79401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794006 Ave neighs/atom = 1397.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15174703168, Press = 93.2371283477389 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1095000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1095000 -64993.597 -64993.597 -65057.737 -65057.737 248.22929 248.22929 51888.217 51888.217 14523.709 14523.709 1096000 -64989.97 -64989.97 -65056.198 -65056.198 256.3069 256.3069 51861.514 51861.514 23176.493 23176.493 Loop time of 10.9892 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.998 timesteps/s, 181.996 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053525 | 0.053525 | 0.053525 | 0.0 | 0.49 Output | 3.1849e-05 | 3.1849e-05 | 3.1849e-05 | 0.0 | 0.00 Modify | 0.060788 | 0.060788 | 0.060788 | 0.0 | 0.55 Other | | 0.01194 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79506e+06 ave 2.79506e+06 max 2.79506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795056 Ave neighs/atom = 1397.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152028702271, Press = 97.062097780573 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1096000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1096000 -64989.97 -64989.97 -65056.198 -65056.198 256.3069 256.3069 51861.514 51861.514 23176.493 23176.493 1097000 -64991.327 -64991.327 -65057.715 -65057.715 256.92732 256.92732 51920.321 51920.321 4572.8733 4572.8733 Loop time of 10.9933 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.964 timesteps/s, 181.928 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053486 | 0.053486 | 0.053486 | 0.0 | 0.49 Output | 3.5827e-05 | 3.5827e-05 | 3.5827e-05 | 0.0 | 0.00 Modify | 0.060832 | 0.060832 | 0.060832 | 0.0 | 0.55 Other | | 0.01202 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79622e+06 ave 2.79622e+06 max 2.79622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796224 Ave neighs/atom = 1398.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152278834357, Press = 98.0905366724249 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1097000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1097000 -64991.327 -64991.327 -65057.715 -65057.715 256.92732 256.92732 51920.321 51920.321 4572.8733 4572.8733 1098000 -64991.841 -64991.841 -65058.161 -65058.161 256.66393 256.66393 51927.742 51927.742 2138.406 2138.406 Loop time of 10.9817 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.061 timesteps/s, 182.121 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053381 | 0.053381 | 0.053381 | 0.0 | 0.49 Output | 2.9535e-05 | 2.9535e-05 | 2.9535e-05 | 0.0 | 0.00 Modify | 0.06134 | 0.06134 | 0.06134 | 0.0 | 0.56 Other | | 0.01199 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79353e+06 ave 2.79353e+06 max 2.79353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793532 Ave neighs/atom = 1396.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151814140424, Press = 96.5947384438073 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1098000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1098000 -64991.841 -64991.841 -65058.161 -65058.161 256.66393 256.66393 51927.742 51927.742 2138.406 2138.406 1099000 -64993.379 -64993.379 -65057.889 -65057.889 249.66024 249.66024 51925.296 51925.296 2750.1623 2750.1623 Loop time of 10.9886 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.004 timesteps/s, 182.008 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053502 | 0.053502 | 0.053502 | 0.0 | 0.49 Output | 7.0773e-05 | 7.0773e-05 | 7.0773e-05 | 0.0 | 0.00 Modify | 0.060726 | 0.060726 | 0.060726 | 0.0 | 0.55 Other | | 0.01191 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79321e+06 ave 2.79321e+06 max 2.79321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793212 Ave neighs/atom = 1396.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151876739989, Press = 94.0553102736225 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1099000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1099000 -64993.379 -64993.379 -65057.889 -65057.889 249.66024 249.66024 51925.296 51925.296 2750.1623 2750.1623 1100000 -64992.643 -64992.643 -65057.669 -65057.669 251.65917 251.65917 51942.001 51942.001 -2230.6471 -2230.6471 Loop time of 11.2023 on 1 procs for 1000 steps with 2000 atoms Performance: 7.713 ns/day, 3.112 hours/ns, 89.267 timesteps/s, 178.534 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.074 | 11.074 | 11.074 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054679 | 0.054679 | 0.054679 | 0.0 | 0.49 Output | 3.6328e-05 | 3.6328e-05 | 3.6328e-05 | 0.0 | 0.00 Modify | 0.061883 | 0.061883 | 0.061883 | 0.0 | 0.55 Other | | 0.01186 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79346e+06 ave 2.79346e+06 max 2.79346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793462 Ave neighs/atom = 1396.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151850637888, Press = 94.5717177243202 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1100000 -64992.643 -64992.643 -65057.669 -65057.669 251.65917 251.65917 51942.001 51942.001 -2230.6471 -2230.6471 1101000 -64992.648 -64992.648 -65057.334 -65057.334 250.33967 250.33967 51957.24 51957.24 -6923.3675 -6923.3675 Loop time of 10.9695 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.162 timesteps/s, 182.324 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053019 | 0.053019 | 0.053019 | 0.0 | 0.48 Output | 3.3002e-05 | 3.3002e-05 | 3.3002e-05 | 0.0 | 0.00 Modify | 0.060418 | 0.060418 | 0.060418 | 0.0 | 0.55 Other | | 0.01141 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79248e+06 ave 2.79248e+06 max 2.79248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792480 Ave neighs/atom = 1396.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151891552962, Press = 95.7641440171095 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1101000 -64992.648 -64992.648 -65057.334 -65057.334 250.33967 250.33967 51957.24 51957.24 -6923.3675 -6923.3675 1102000 -64992.906 -64992.906 -65059.206 -65059.206 256.58693 256.58693 51943.219 51943.219 -2935.786 -2935.786 Loop time of 11.0307 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.656 timesteps/s, 181.312 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053883 | 0.053883 | 0.053883 | 0.0 | 0.49 Output | 3.6548e-05 | 3.6548e-05 | 3.6548e-05 | 0.0 | 0.00 Modify | 0.062435 | 0.062435 | 0.062435 | 0.0 | 0.57 Other | | 0.01232 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79156e+06 ave 2.79156e+06 max 2.79156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791564 Ave neighs/atom = 1395.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151933480969, Press = 97.9182008285061 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1102000 -64992.906 -64992.906 -65059.206 -65059.206 256.58693 256.58693 51943.219 51943.219 -2935.786 -2935.786 1103000 -64991.586 -64991.586 -65056.397 -65056.397 250.82679 250.82679 51952.231 51952.231 -5159.6199 -5159.6199 Loop time of 11.46 on 1 procs for 1000 steps with 2000 atoms Performance: 7.539 ns/day, 3.183 hours/ns, 87.260 timesteps/s, 174.520 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.302 | 11.302 | 11.302 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065198 | 0.065198 | 0.065198 | 0.0 | 0.57 Output | 3.8422e-05 | 3.8422e-05 | 3.8422e-05 | 0.0 | 0.00 Modify | 0.073051 | 0.073051 | 0.073051 | 0.0 | 0.64 Other | | 0.02006 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79237e+06 ave 2.79237e+06 max 2.79237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792370 Ave neighs/atom = 1396.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151735419498, Press = 98.9866329288903 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1103000 -64991.586 -64991.586 -65056.397 -65056.397 250.82679 250.82679 51952.231 51952.231 -5159.6199 -5159.6199 1104000 -64991.832 -64991.832 -65056.063 -65056.063 248.58174 248.58174 51947.04 51947.04 -3510.4224 -3510.4224 Loop time of 11.4477 on 1 procs for 1000 steps with 2000 atoms Performance: 7.547 ns/day, 3.180 hours/ns, 87.354 timesteps/s, 174.708 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.287 | 11.287 | 11.287 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06643 | 0.06643 | 0.06643 | 0.0 | 0.58 Output | 5.7648e-05 | 5.7648e-05 | 5.7648e-05 | 0.0 | 0.00 Modify | 0.073391 | 0.073391 | 0.073391 | 0.0 | 0.64 Other | | 0.02035 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7919e+06 ave 2.7919e+06 max 2.7919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791896 Ave neighs/atom = 1395.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151944172648, Press = 101.762812559087 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1104000 -64991.832 -64991.832 -65056.063 -65056.063 248.58174 248.58174 51947.04 51947.04 -3510.4224 -3510.4224 1105000 -64992.821 -64992.821 -65056.831 -65056.831 247.72509 247.72509 51964.861 51964.861 -9475.3335 -9475.3335 Loop time of 11.2882 on 1 procs for 1000 steps with 2000 atoms Performance: 7.654 ns/day, 3.136 hours/ns, 88.588 timesteps/s, 177.177 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.154 | 11.154 | 11.154 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05584 | 0.05584 | 0.05584 | 0.0 | 0.49 Output | 3.4935e-05 | 3.4935e-05 | 3.4935e-05 | 0.0 | 0.00 Modify | 0.065333 | 0.065333 | 0.065333 | 0.0 | 0.58 Other | | 0.01321 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79221e+06 ave 2.79221e+06 max 2.79221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792208 Ave neighs/atom = 1396.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151841405656, Press = 103.893846841256 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1105000 -64992.821 -64992.821 -65056.831 -65056.831 247.72509 247.72509 51964.861 51964.861 -9475.3335 -9475.3335 1106000 -64993.495 -64993.495 -65058.882 -65058.882 253.05737 253.05737 51947.558 51947.558 -4160.5422 -4160.5422 Loop time of 10.9655 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.195 timesteps/s, 182.390 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053011 | 0.053011 | 0.053011 | 0.0 | 0.48 Output | 3.6138e-05 | 3.6138e-05 | 3.6138e-05 | 0.0 | 0.00 Modify | 0.06065 | 0.06065 | 0.06065 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79143e+06 ave 2.79143e+06 max 2.79143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791434 Ave neighs/atom = 1395.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152175407931, Press = 105.591663089016 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1106000 -64993.495 -64993.495 -65058.882 -65058.882 253.05737 253.05737 51947.558 51947.558 -4160.5422 -4160.5422 1107000 -64995.106 -64995.106 -65058.965 -65058.965 247.14054 247.14054 51920.493 51920.493 4354.0363 4354.0363 Loop time of 10.9616 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.227 timesteps/s, 182.455 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053117 | 0.053117 | 0.053117 | 0.0 | 0.48 Output | 3.4866e-05 | 3.4866e-05 | 3.4866e-05 | 0.0 | 0.00 Modify | 0.060422 | 0.060422 | 0.060422 | 0.0 | 0.55 Other | | 0.01154 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.792e+06 ave 2.792e+06 max 2.792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792002 Ave neighs/atom = 1396.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15222024332, Press = 106.538080660311 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1107000 -64995.106 -64995.106 -65058.965 -65058.965 247.14054 247.14054 51920.493 51920.493 4354.0363 4354.0363 1108000 -64996.982 -64996.982 -65059.107 -65059.107 240.43111 240.43111 51915.827 51915.827 5470.6398 5470.6398 Loop time of 11.1038 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.084 hours/ns, 90.059 timesteps/s, 180.118 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053647 | 0.053647 | 0.053647 | 0.0 | 0.48 Output | 4.7689e-05 | 4.7689e-05 | 4.7689e-05 | 0.0 | 0.00 Modify | 0.061264 | 0.061264 | 0.061264 | 0.0 | 0.55 Other | | 0.01207 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79365e+06 ave 2.79365e+06 max 2.79365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793652 Ave neighs/atom = 1396.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151951856272, Press = 105.648450328996 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1108000 -64996.982 -64996.982 -65059.107 -65059.107 240.43111 240.43111 51915.827 51915.827 5470.6398 5470.6398 1109000 -64992.782 -64992.782 -65058.258 -65058.258 253.39647 253.39647 51897.886 51897.886 11537.59 11537.59 Loop time of 10.9918 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.977 timesteps/s, 181.955 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053378 | 0.053378 | 0.053378 | 0.0 | 0.49 Output | 3.9744e-05 | 3.9744e-05 | 3.9744e-05 | 0.0 | 0.00 Modify | 0.060625 | 0.060625 | 0.060625 | 0.0 | 0.55 Other | | 0.01266 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79346e+06 ave 2.79346e+06 max 2.79346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793456 Ave neighs/atom = 1396.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152122085447, Press = 102.850954001564 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1109000 -64992.782 -64992.782 -65058.258 -65058.258 253.39647 253.39647 51897.886 51897.886 11537.59 11537.59 1110000 -64993.95 -64993.95 -65057.734 -65057.734 246.85336 246.85336 51902.147 51902.147 10233.08 10233.08 Loop time of 10.9911 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.982 timesteps/s, 181.965 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054042 | 0.054042 | 0.054042 | 0.0 | 0.49 Output | 2.8864e-05 | 2.8864e-05 | 2.8864e-05 | 0.0 | 0.00 Modify | 0.06074 | 0.06074 | 0.06074 | 0.0 | 0.55 Other | | 0.01276 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79482e+06 ave 2.79482e+06 max 2.79482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794824 Ave neighs/atom = 1397.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152071802981, Press = 104.42234298803 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1110000 -64993.95 -64993.95 -65057.734 -65057.734 246.85336 246.85336 51902.147 51902.147 10233.08 10233.08 1111000 -64992.783 -64992.783 -65057.033 -65057.033 248.65464 248.65464 51915.137 51915.137 6294.853 6294.853 Loop time of 10.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.237 timesteps/s, 182.475 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053286 | 0.053286 | 0.053286 | 0.0 | 0.49 Output | 2.9776e-05 | 2.9776e-05 | 2.9776e-05 | 0.0 | 0.00 Modify | 0.060218 | 0.060218 | 0.060218 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79428e+06 ave 2.79428e+06 max 2.79428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794284 Ave neighs/atom = 1397.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152142748371, Press = 103.219142708725 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1111000 -64992.783 -64992.783 -65057.033 -65057.033 248.65464 248.65464 51915.137 51915.137 6294.853 6294.853 1112000 -64992.843 -64992.843 -65057.103 -65057.103 248.69444 248.69444 51881.015 51881.015 16765.173 16765.173 Loop time of 10.9615 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.228 timesteps/s, 182.456 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053603 | 0.053603 | 0.053603 | 0.0 | 0.49 Output | 2.9495e-05 | 2.9495e-05 | 2.9495e-05 | 0.0 | 0.00 Modify | 0.060278 | 0.060278 | 0.060278 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79368e+06 ave 2.79368e+06 max 2.79368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793680 Ave neighs/atom = 1396.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152145847082, Press = 103.380692240905 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1112000 -64992.843 -64992.843 -65057.103 -65057.103 248.69444 248.69444 51881.015 51881.015 16765.173 16765.173 1113000 -64991.329 -64991.329 -65057.99 -65057.99 257.98223 257.98223 51929.309 51929.309 1634.1647 1634.1647 Loop time of 10.9651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.198 timesteps/s, 182.396 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053756 | 0.053756 | 0.053756 | 0.0 | 0.49 Output | 2.7933e-05 | 2.7933e-05 | 2.7933e-05 | 0.0 | 0.00 Modify | 0.060252 | 0.060252 | 0.060252 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79545e+06 ave 2.79545e+06 max 2.79545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795450 Ave neighs/atom = 1397.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152601684489, Press = 103.897557947432 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1113000 -64991.329 -64991.329 -65057.99 -65057.99 257.98223 257.98223 51929.309 51929.309 1634.1647 1634.1647 1114000 -64991.441 -64991.441 -65057.322 -65057.322 254.96874 254.96874 51938.557 51938.557 -1203.5342 -1203.5342 Loop time of 10.9488 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.041 hours/ns, 91.334 timesteps/s, 182.668 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053184 | 0.053184 | 0.053184 | 0.0 | 0.49 Output | 2.7942e-05 | 2.7942e-05 | 2.7942e-05 | 0.0 | 0.00 Modify | 0.060212 | 0.060212 | 0.060212 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79288e+06 ave 2.79288e+06 max 2.79288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792880 Ave neighs/atom = 1396.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152573158027, Press = 103.166745789107 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1114000 -64991.441 -64991.441 -65057.322 -65057.322 254.96874 254.96874 51938.557 51938.557 -1203.5342 -1203.5342 1115000 -64990.93 -64990.93 -65056.329 -65056.329 253.10097 253.10097 51952.681 51952.681 -5387.1486 -5387.1486 Loop time of 10.9706 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.153 timesteps/s, 182.306 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053097 | 0.053097 | 0.053097 | 0.0 | 0.48 Output | 4.2881e-05 | 4.2881e-05 | 4.2881e-05 | 0.0 | 0.00 Modify | 0.060281 | 0.060281 | 0.060281 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79275e+06 ave 2.79275e+06 max 2.79275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792746 Ave neighs/atom = 1396.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152260214818, Press = 99.4935857098548 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1115000 -64990.93 -64990.93 -65056.329 -65056.329 253.10097 253.10097 51952.681 51952.681 -5387.1486 -5387.1486 1116000 -64989.693 -64989.693 -65055.766 -65055.766 255.70944 255.70944 51970.547 51970.547 -10992.445 -10992.445 Loop time of 10.9608 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.234 timesteps/s, 182.468 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053366 | 0.053366 | 0.053366 | 0.0 | 0.49 Output | 3.0748e-05 | 3.0748e-05 | 3.0748e-05 | 0.0 | 0.00 Modify | 0.060385 | 0.060385 | 0.060385 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.792e+06 ave 2.792e+06 max 2.792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791998 Ave neighs/atom = 1395.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151710590462, Press = 96.7348070616484 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1116000 -64989.693 -64989.693 -65055.766 -65055.766 255.70944 255.70944 51970.547 51970.547 -10992.445 -10992.445 1117000 -64991.372 -64991.372 -65056.563 -65056.563 252.29594 252.29594 51978.778 51978.778 -13549.615 -13549.615 Loop time of 11.2942 on 1 procs for 1000 steps with 2000 atoms Performance: 7.650 ns/day, 3.137 hours/ns, 88.541 timesteps/s, 177.083 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055836 | 0.055836 | 0.055836 | 0.0 | 0.49 Output | 4.9953e-05 | 4.9953e-05 | 4.9953e-05 | 0.0 | 0.00 Modify | 0.065159 | 0.065159 | 0.065159 | 0.0 | 0.58 Other | | 0.01384 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7911e+06 ave 2.7911e+06 max 2.7911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791098 Ave neighs/atom = 1395.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151889517483, Press = 93.7631992558528 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1117000 -64991.372 -64991.372 -65056.563 -65056.563 252.29594 252.29594 51978.778 51978.778 -13549.615 -13549.615 1118000 -64989.847 -64989.847 -65055.5 -65055.5 254.08377 254.08377 51963.868 51963.868 -8881.028 -8881.028 Loop time of 10.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.209 timesteps/s, 182.418 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052995 | 0.052995 | 0.052995 | 0.0 | 0.48 Output | 3.2841e-05 | 3.2841e-05 | 3.2841e-05 | 0.0 | 0.00 Modify | 0.060426 | 0.060426 | 0.060426 | 0.0 | 0.55 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79065e+06 ave 2.79065e+06 max 2.79065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790648 Ave neighs/atom = 1395.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152088597134, Press = 92.9250567300106 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1118000 -64989.847 -64989.847 -65055.5 -65055.5 254.08377 254.08377 51963.868 51963.868 -8881.028 -8881.028 1119000 -64987.576 -64987.576 -65055.224 -65055.224 261.80566 261.80566 51973.636 51973.636 -11985.663 -11985.663 Loop time of 10.9787 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.050 hours/ns, 91.085 timesteps/s, 182.170 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053264 | 0.053264 | 0.053264 | 0.0 | 0.49 Output | 2.8383e-05 | 2.8383e-05 | 2.8383e-05 | 0.0 | 0.00 Modify | 0.061088 | 0.061088 | 0.061088 | 0.0 | 0.56 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79146e+06 ave 2.79146e+06 max 2.79146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791458 Ave neighs/atom = 1395.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15216580119, Press = 94.3467187055799 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1119000 -64987.576 -64987.576 -65055.224 -65055.224 261.80566 261.80566 51973.636 51973.636 -11985.663 -11985.663 1120000 -64992.176 -64992.176 -65061.171 -65061.171 267.01679 267.01679 51947.219 51947.219 -4355.0067 -4355.0067 Loop time of 10.9688 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.167 timesteps/s, 182.335 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053239 | 0.053239 | 0.053239 | 0.0 | 0.49 Output | 4.5195e-05 | 4.5195e-05 | 4.5195e-05 | 0.0 | 0.00 Modify | 0.060583 | 0.060583 | 0.060583 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79075e+06 ave 2.79075e+06 max 2.79075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790752 Ave neighs/atom = 1395.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152257379822, Press = 92.1532881035595 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1120000 -64992.176 -64992.176 -65061.171 -65061.171 267.01679 267.01679 51947.219 51947.219 -4355.0067 -4355.0067 1121000 -64989.41 -64989.41 -65056.268 -65056.268 258.74525 258.74525 51934.71 51934.71 -23.807044 -23.807044 Loop time of 10.9747 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.049 hours/ns, 91.119 timesteps/s, 182.237 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053444 | 0.053444 | 0.053444 | 0.0 | 0.49 Output | 3.2731e-05 | 3.2731e-05 | 3.2731e-05 | 0.0 | 0.00 Modify | 0.061024 | 0.061024 | 0.061024 | 0.0 | 0.56 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79229e+06 ave 2.79229e+06 max 2.79229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792294 Ave neighs/atom = 1396.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152424701102, Press = 91.4425491419033 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1121000 -64989.41 -64989.41 -65056.268 -65056.268 258.74525 258.74525 51934.71 51934.71 -23.807044 -23.807044 1122000 -64988.783 -64988.783 -65054.737 -65054.737 255.24733 255.24733 51912.21 51912.21 7445.3488 7445.3488 Loop time of 10.9585 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.253 timesteps/s, 182.507 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053272 | 0.053272 | 0.053272 | 0.0 | 0.49 Output | 3.739e-05 | 3.739e-05 | 3.739e-05 | 0.0 | 0.00 Modify | 0.060514 | 0.060514 | 0.060514 | 0.0 | 0.55 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7927e+06 ave 2.7927e+06 max 2.7927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792696 Ave neighs/atom = 1396.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152555554925, Press = 92.8737426549857 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1122000 -64988.783 -64988.783 -65054.737 -65054.737 255.24733 255.24733 51912.21 51912.21 7445.3488 7445.3488 1123000 -64989.228 -64989.228 -65055.751 -65055.751 257.45424 257.45424 51912.589 51912.589 7008.3977 7008.3977 Loop time of 10.9731 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.132 timesteps/s, 182.263 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053418 | 0.053418 | 0.053418 | 0.0 | 0.49 Output | 3.0868e-05 | 3.0868e-05 | 3.0868e-05 | 0.0 | 0.00 Modify | 0.060383 | 0.060383 | 0.060383 | 0.0 | 0.55 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79378e+06 ave 2.79378e+06 max 2.79378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793778 Ave neighs/atom = 1396.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152354677142, Press = 91.2716241966271 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1123000 -64989.228 -64989.228 -65055.751 -65055.751 257.45424 257.45424 51912.589 51912.589 7008.3977 7008.3977 1124000 -64993.994 -64993.994 -65057.671 -65057.671 246.43661 246.43661 51894.959 51894.959 12106.036 12106.036 Loop time of 10.9687 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.169 timesteps/s, 182.338 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053453 | 0.053453 | 0.053453 | 0.0 | 0.49 Output | 3.8873e-05 | 3.8873e-05 | 3.8873e-05 | 0.0 | 0.00 Modify | 0.060431 | 0.060431 | 0.060431 | 0.0 | 0.55 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79375e+06 ave 2.79375e+06 max 2.79375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793750 Ave neighs/atom = 1396.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152585815532, Press = 94.3208662203313 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1124000 -64993.994 -64993.994 -65057.671 -65057.671 246.43661 246.43661 51894.959 51894.959 12106.036 12106.036 1125000 -64993.813 -64993.813 -65059.745 -65059.745 255.16336 255.16336 51902.205 51902.205 9870.8735 9870.8735 Loop time of 10.9681 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.173 timesteps/s, 182.347 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053255 | 0.053255 | 0.053255 | 0.0 | 0.49 Output | 3.0847e-05 | 3.0847e-05 | 3.0847e-05 | 0.0 | 0.00 Modify | 0.060559 | 0.060559 | 0.060559 | 0.0 | 0.55 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79461e+06 ave 2.79461e+06 max 2.79461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794612 Ave neighs/atom = 1397.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152849262497, Press = 95.4254282205271 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1125000 -64993.813 -64993.813 -65059.745 -65059.745 255.16336 255.16336 51902.205 51902.205 9870.8735 9870.8735 1126000 -64992.841 -64992.841 -65055.246 -65055.246 241.51163 241.51163 51910.35 51910.35 7758.8007 7758.8007 Loop time of 10.964 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.207 timesteps/s, 182.415 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053119 | 0.053119 | 0.053119 | 0.0 | 0.48 Output | 3.7881e-05 | 3.7881e-05 | 3.7881e-05 | 0.0 | 0.00 Modify | 0.060433 | 0.060433 | 0.060433 | 0.0 | 0.55 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79444e+06 ave 2.79444e+06 max 2.79444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794440 Ave neighs/atom = 1397.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152496307967, Press = 92.9190481156719 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1126000 -64992.841 -64992.841 -65055.246 -65055.246 241.51163 241.51163 51910.35 51910.35 7758.8007 7758.8007 1127000 -64991.525 -64991.525 -65057.713 -65057.713 256.1554 256.1554 51898.901 51898.901 11150.878 11150.878 Loop time of 10.969 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.166 timesteps/s, 182.332 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052966 | 0.052966 | 0.052966 | 0.0 | 0.48 Output | 3.8081e-05 | 3.8081e-05 | 3.8081e-05 | 0.0 | 0.00 Modify | 0.060535 | 0.060535 | 0.060535 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79387e+06 ave 2.79387e+06 max 2.79387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793874 Ave neighs/atom = 1396.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152484586607, Press = 95.1211653870853 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1127000 -64991.525 -64991.525 -65057.713 -65057.713 256.1554 256.1554 51898.901 51898.901 11150.878 11150.878 1128000 -64990.374 -64990.374 -65055.696 -65055.696 252.80206 252.80206 51930.84 51930.84 1466.0022 1466.0022 Loop time of 11.0282 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.063 hours/ns, 90.677 timesteps/s, 181.354 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054471 | 0.054471 | 0.054471 | 0.0 | 0.49 Output | 3.207e-05 | 3.207e-05 | 3.207e-05 | 0.0 | 0.00 Modify | 0.063077 | 0.063077 | 0.063077 | 0.0 | 0.57 Other | | 0.01296 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79464e+06 ave 2.79464e+06 max 2.79464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794636 Ave neighs/atom = 1397.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152659580696, Press = 97.87344263593 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1128000 -64990.374 -64990.374 -65055.696 -65055.696 252.80206 252.80206 51930.84 51930.84 1466.0022 1466.0022 1129000 -64992.533 -64992.533 -65058.746 -65058.746 256.24888 256.24888 51934.521 51934.521 -164.87158 -164.87158 Loop time of 10.9701 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.157 timesteps/s, 182.314 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053613 | 0.053613 | 0.053613 | 0.0 | 0.49 Output | 3.3994e-05 | 3.3994e-05 | 3.3994e-05 | 0.0 | 0.00 Modify | 0.060466 | 0.060466 | 0.060466 | 0.0 | 0.55 Other | | 0.0116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79298e+06 ave 2.79298e+06 max 2.79298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792976 Ave neighs/atom = 1396.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152833270759, Press = 94.8073466042848 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1129000 -64992.533 -64992.533 -65058.746 -65058.746 256.24888 256.24888 51934.521 51934.521 -164.87158 -164.87158 1130000 -64994.283 -64994.283 -65057.119 -65057.119 243.18503 243.18503 51967.592 51967.592 -10268.476 -10268.476 Loop time of 10.977 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.100 timesteps/s, 182.200 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053815 | 0.053815 | 0.053815 | 0.0 | 0.49 Output | 4.1137e-05 | 4.1137e-05 | 4.1137e-05 | 0.0 | 0.00 Modify | 0.060384 | 0.060384 | 0.060384 | 0.0 | 0.55 Other | | 0.0116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79256e+06 ave 2.79256e+06 max 2.79256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792562 Ave neighs/atom = 1396.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152683714641, Press = 96.0397564682221 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1130000 -64994.283 -64994.283 -65057.119 -65057.119 243.18503 243.18503 51967.592 51967.592 -10268.476 -10268.476 1131000 -64995.192 -64995.192 -65059.743 -65059.743 249.82068 249.82068 51942.541 51942.541 -3078.1052 -3078.1052 Loop time of 10.9777 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.094 timesteps/s, 182.188 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053079 | 0.053079 | 0.053079 | 0.0 | 0.48 Output | 4.3501e-05 | 4.3501e-05 | 4.3501e-05 | 0.0 | 0.00 Modify | 0.060692 | 0.060692 | 0.060692 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79112e+06 ave 2.79112e+06 max 2.79112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791116 Ave neighs/atom = 1395.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152866956579, Press = 98.6881353240741 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1131000 -64995.192 -64995.192 -65059.743 -65059.743 249.82068 249.82068 51942.541 51942.541 -3078.1052 -3078.1052 1132000 -64994.372 -64994.372 -65059.065 -65059.065 250.37194 250.37194 51938.127 51938.127 -1216.5834 -1216.5834 Loop time of 10.9684 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.171 timesteps/s, 182.342 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055431 | 0.055431 | 0.055431 | 0.0 | 0.51 Output | 2.9305e-05 | 2.9305e-05 | 2.9305e-05 | 0.0 | 0.00 Modify | 0.060735 | 0.060735 | 0.060735 | 0.0 | 0.55 Other | | 0.01356 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79255e+06 ave 2.79255e+06 max 2.79255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792554 Ave neighs/atom = 1396.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152892174464, Press = 100.49793746197 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1132000 -64994.372 -64994.372 -65059.065 -65059.065 250.37194 250.37194 51938.127 51938.127 -1216.5834 -1216.5834 1133000 -64992.099 -64992.099 -65056.407 -65056.407 248.8795 248.8795 51958.653 51958.653 -7193.0034 -7193.0034 Loop time of 11.0087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.837 timesteps/s, 181.674 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058037 | 0.058037 | 0.058037 | 0.0 | 0.53 Output | 3.0296e-05 | 3.0296e-05 | 3.0296e-05 | 0.0 | 0.00 Modify | 0.06132 | 0.06132 | 0.06132 | 0.0 | 0.56 Other | | 0.01595 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792464 Ave neighs/atom = 1396.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152902274666, Press = 102.710001108801 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1133000 -64992.099 -64992.099 -65056.407 -65056.407 248.8795 248.8795 51958.653 51958.653 -7193.0034 -7193.0034 1134000 -64991.034 -64991.034 -65057.602 -65057.602 257.62716 257.62716 51954.423 51954.423 -6267.5826 -6267.5826 Loop time of 11.1752 on 1 procs for 1000 steps with 2000 atoms Performance: 7.731 ns/day, 3.104 hours/ns, 89.484 timesteps/s, 178.968 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054512 | 0.054512 | 0.054512 | 0.0 | 0.49 Output | 3.6398e-05 | 3.6398e-05 | 3.6398e-05 | 0.0 | 0.00 Modify | 0.062059 | 0.062059 | 0.062059 | 0.0 | 0.56 Other | | 0.01236 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79174e+06 ave 2.79174e+06 max 2.79174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791738 Ave neighs/atom = 1395.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153000204471, Press = 103.044859510873 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1134000 -64991.034 -64991.034 -65057.602 -65057.602 257.62716 257.62716 51954.423 51954.423 -6267.5826 -6267.5826 1135000 -64991.176 -64991.176 -65056.877 -65056.877 254.2707 254.2707 51928.783 51928.783 2061.0941 2061.0941 Loop time of 10.959 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.249 timesteps/s, 182.499 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052761 | 0.052761 | 0.052761 | 0.0 | 0.48 Output | 3.0237e-05 | 3.0237e-05 | 3.0237e-05 | 0.0 | 0.00 Modify | 0.06045 | 0.06045 | 0.06045 | 0.0 | 0.55 Other | | 0.01206 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79189e+06 ave 2.79189e+06 max 2.79189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791892 Ave neighs/atom = 1395.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153006279801, Press = 103.25252294307 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1135000 -64991.176 -64991.176 -65056.877 -65056.877 254.2707 254.2707 51928.783 51928.783 2061.0941 2061.0941 1136000 -64989.128 -64989.128 -65056.329 -65056.329 260.07406 260.07406 51924.597 51924.597 3397.4384 3397.4384 Loop time of 10.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.288 timesteps/s, 182.576 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052733 | 0.052733 | 0.052733 | 0.0 | 0.48 Output | 3.3533e-05 | 3.3533e-05 | 3.3533e-05 | 0.0 | 0.00 Modify | 0.060597 | 0.060597 | 0.060597 | 0.0 | 0.55 Other | | 0.01205 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79304e+06 ave 2.79304e+06 max 2.79304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793040 Ave neighs/atom = 1396.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153076620126, Press = 102.297037496053 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1136000 -64989.128 -64989.128 -65056.329 -65056.329 260.07406 260.07406 51924.597 51924.597 3397.4384 3397.4384 1137000 -64991.027 -64991.027 -65057.159 -65057.159 255.93513 255.93513 51885.332 51885.332 15432.68 15432.68 Loop time of 10.958 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.258 timesteps/s, 182.515 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053029 | 0.053029 | 0.053029 | 0.0 | 0.48 Output | 2.7782e-05 | 2.7782e-05 | 2.7782e-05 | 0.0 | 0.00 Modify | 0.060393 | 0.060393 | 0.060393 | 0.0 | 0.55 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79315e+06 ave 2.79315e+06 max 2.79315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793150 Ave neighs/atom = 1396.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15285483189, Press = 102.239982124621 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1137000 -64991.027 -64991.027 -65057.159 -65057.159 255.93513 255.93513 51885.332 51885.332 15432.68 15432.68 1138000 -64989.631 -64989.631 -65057.718 -65057.718 263.50034 263.50034 51925.547 51925.547 3096.303 3096.303 Loop time of 10.9962 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.054 hours/ns, 90.941 timesteps/s, 181.881 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055137 | 0.055137 | 0.055137 | 0.0 | 0.50 Output | 5.0565e-05 | 5.0565e-05 | 5.0565e-05 | 0.0 | 0.00 Modify | 0.060569 | 0.060569 | 0.060569 | 0.0 | 0.55 Other | | 0.01481 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79514e+06 ave 2.79514e+06 max 2.79514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795142 Ave neighs/atom = 1397.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15323006309, Press = 100.988917157081 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1138000 -64989.631 -64989.631 -65057.718 -65057.718 263.50034 263.50034 51925.547 51925.547 3096.303 3096.303 1139000 -64990.532 -64990.532 -65057.487 -65057.487 259.11999 259.11999 51913.782 51913.782 6419.986 6419.986 Loop time of 10.9618 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.226 timesteps/s, 182.452 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053274 | 0.053274 | 0.053274 | 0.0 | 0.49 Output | 2.9475e-05 | 2.9475e-05 | 2.9475e-05 | 0.0 | 0.00 Modify | 0.060339 | 0.060339 | 0.060339 | 0.0 | 0.55 Other | | 0.01241 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793322 Ave neighs/atom = 1396.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152749081047, Press = 98.6051367409961 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1139000 -64990.532 -64990.532 -65057.487 -65057.487 259.11999 259.11999 51913.782 51913.782 6419.986 6419.986 1140000 -64991.288 -64991.288 -65057.491 -65057.491 256.21148 256.21148 51919.118 51919.118 4885.5155 4885.5155 Loop time of 10.9568 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.044 hours/ns, 91.267 timesteps/s, 182.535 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05271 | 0.05271 | 0.05271 | 0.0 | 0.48 Output | 2.9395e-05 | 2.9395e-05 | 2.9395e-05 | 0.0 | 0.00 Modify | 0.060413 | 0.060413 | 0.060413 | 0.0 | 0.55 Other | | 0.01203 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79375e+06 ave 2.79375e+06 max 2.79375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793750 Ave neighs/atom = 1396.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152664798088, Press = 96.4721475605514 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1140000 -64991.288 -64991.288 -65057.491 -65057.491 256.21148 256.21148 51919.118 51919.118 4885.5155 4885.5155 1141000 -64995.035 -64995.035 -65058.831 -65058.831 246.89877 246.89877 51921.145 51921.145 4133.3818 4133.3818 Loop time of 11.2509 on 1 procs for 1000 steps with 2000 atoms Performance: 7.679 ns/day, 3.125 hours/ns, 88.882 timesteps/s, 177.763 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.118 | 11.118 | 11.118 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055305 | 0.055305 | 0.055305 | 0.0 | 0.49 Output | 3.725e-05 | 3.725e-05 | 3.725e-05 | 0.0 | 0.00 Modify | 0.064169 | 0.064169 | 0.064169 | 0.0 | 0.57 Other | | 0.01303 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79368e+06 ave 2.79368e+06 max 2.79368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793682 Ave neighs/atom = 1396.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152198862821, Press = 94.2494167911166 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1141000 -64995.035 -64995.035 -65058.831 -65058.831 246.89877 246.89877 51921.145 51921.145 4133.3818 4133.3818 1142000 -64990.682 -64990.682 -65057.527 -65057.527 258.69662 258.69662 51936.947 51936.947 -622.5498 -622.5498 Loop time of 10.9527 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.042 hours/ns, 91.301 timesteps/s, 182.603 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052591 | 0.052591 | 0.052591 | 0.0 | 0.48 Output | 4.2239e-05 | 4.2239e-05 | 4.2239e-05 | 0.0 | 0.00 Modify | 0.060311 | 0.060311 | 0.060311 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79336e+06 ave 2.79336e+06 max 2.79336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793356 Ave neighs/atom = 1396.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15214136213, Press = 93.8201557668721 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1142000 -64990.682 -64990.682 -65057.527 -65057.527 258.69662 258.69662 51936.947 51936.947 -622.5498 -622.5498 1143000 -64993.491 -64993.491 -65057.83 -65057.83 248.99876 248.99876 51958.586 51958.586 -7440.7694 -7440.7694 Loop time of 10.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.311 timesteps/s, 182.623 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052719 | 0.052719 | 0.052719 | 0.0 | 0.48 Output | 3.1589e-05 | 3.1589e-05 | 3.1589e-05 | 0.0 | 0.00 Modify | 0.060323 | 0.060323 | 0.060323 | 0.0 | 0.55 Other | | 0.01143 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79266e+06 ave 2.79266e+06 max 2.79266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792660 Ave neighs/atom = 1396.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152151947155, Press = 95.3324164836386 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1143000 -64993.491 -64993.491 -65057.83 -65057.83 248.99876 248.99876 51958.586 51958.586 -7440.7694 -7440.7694 1144000 -64993.202 -64993.202 -65058.956 -65058.956 254.47449 254.47449 51942.636 51942.636 -2728.9133 -2728.9133 Loop time of 10.9494 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.041 hours/ns, 91.330 timesteps/s, 182.659 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052546 | 0.052546 | 0.052546 | 0.0 | 0.48 Output | 3.4825e-05 | 3.4825e-05 | 3.4825e-05 | 0.0 | 0.00 Modify | 0.060513 | 0.060513 | 0.060513 | 0.0 | 0.55 Other | | 0.01145 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79149e+06 ave 2.79149e+06 max 2.79149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791490 Ave neighs/atom = 1395.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152055146583, Press = 97.1429994339196 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1144000 -64993.202 -64993.202 -65058.956 -65058.956 254.47449 254.47449 51942.636 51942.636 -2728.9133 -2728.9133 1145000 -64996.317 -64996.317 -65059.064 -65059.064 242.83878 242.83878 51973.625 51973.625 -12602.4 -12602.4 Loop time of 10.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.312 timesteps/s, 182.623 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052564 | 0.052564 | 0.052564 | 0.0 | 0.48 Output | 5.8068e-05 | 5.8068e-05 | 5.8068e-05 | 0.0 | 0.00 Modify | 0.060286 | 0.060286 | 0.060286 | 0.0 | 0.55 Other | | 0.01143 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792464 Ave neighs/atom = 1396.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152393063772, Press = 99.6991242148058 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1145000 -64996.317 -64996.317 -65059.064 -65059.064 242.83878 242.83878 51973.625 51973.625 -12602.4 -12602.4 1146000 -64992.379 -64992.379 -65058.588 -65058.588 256.23658 256.23658 51969.158 51969.158 -10907.785 -10907.785 Loop time of 10.9445 on 1 procs for 1000 steps with 2000 atoms Performance: 7.894 ns/day, 3.040 hours/ns, 91.370 timesteps/s, 182.740 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.82 | 10.82 | 10.82 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052861 | 0.052861 | 0.052861 | 0.0 | 0.48 Output | 3.1419e-05 | 3.1419e-05 | 3.1419e-05 | 0.0 | 0.00 Modify | 0.060598 | 0.060598 | 0.060598 | 0.0 | 0.55 Other | | 0.01138 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16514 ave 16514 max 16514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79103e+06 ave 2.79103e+06 max 2.79103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791034 Ave neighs/atom = 1395.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152702035784, Press = 97.2123268242815 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1146000 -64992.379 -64992.379 -65058.588 -65058.588 256.23658 256.23658 51969.158 51969.158 -10907.785 -10907.785 1147000 -64994.118 -64994.118 -65058.148 -65058.148 247.80271 247.80271 51962.869 51962.869 -9017.1195 -9017.1195 Loop time of 10.9666 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.186 timesteps/s, 182.371 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053707 | 0.053707 | 0.053707 | 0.0 | 0.49 Output | 5.0705e-05 | 5.0705e-05 | 5.0705e-05 | 0.0 | 0.00 Modify | 0.060666 | 0.060666 | 0.060666 | 0.0 | 0.55 Other | | 0.01152 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79137e+06 ave 2.79137e+06 max 2.79137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791368 Ave neighs/atom = 1395.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152444181245, Press = 94.2026434524254 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1147000 -64994.118 -64994.118 -65058.148 -65058.148 247.80271 247.80271 51962.869 51962.869 -9017.1195 -9017.1195 1148000 -64991.886 -64991.886 -65058.621 -65058.621 258.27098 258.27098 51954.382 51954.382 -6415.6712 -6415.6712 Loop time of 10.951 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.316 timesteps/s, 182.632 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052973 | 0.052973 | 0.052973 | 0.0 | 0.48 Output | 9.4026e-05 | 9.4026e-05 | 9.4026e-05 | 0.0 | 0.00 Modify | 0.060365 | 0.060365 | 0.060365 | 0.0 | 0.55 Other | | 0.01143 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79153e+06 ave 2.79153e+06 max 2.79153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791526 Ave neighs/atom = 1395.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152374659161, Press = 90.3118099146708 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1148000 -64991.886 -64991.886 -65058.621 -65058.621 258.27098 258.27098 51954.382 51954.382 -6415.6712 -6415.6712 1149000 -64991.04 -64991.04 -65057.411 -65057.411 256.8638 256.8638 51932.925 51932.925 635.66987 635.66987 Loop time of 11.3713 on 1 procs for 1000 steps with 2000 atoms Performance: 7.598 ns/day, 3.159 hours/ns, 87.941 timesteps/s, 175.882 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.242 | 11.242 | 11.242 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05486 | 0.05486 | 0.05486 | 0.0 | 0.48 Output | 3.7039e-05 | 3.7039e-05 | 3.7039e-05 | 0.0 | 0.00 Modify | 0.062776 | 0.062776 | 0.062776 | 0.0 | 0.55 Other | | 0.01176 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79177e+06 ave 2.79177e+06 max 2.79177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791770 Ave neighs/atom = 1395.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152414037953, Press = 88.2829708176914 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1149000 -64991.04 -64991.04 -65057.411 -65057.411 256.8638 256.8638 51932.925 51932.925 635.66987 635.66987 1150000 -64991.248 -64991.248 -65056.531 -65056.531 252.65211 252.65211 51932.941 51932.941 740.48204 740.48204 Loop time of 10.9629 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.216 timesteps/s, 182.433 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053442 | 0.053442 | 0.053442 | 0.0 | 0.49 Output | 2.9556e-05 | 2.9556e-05 | 2.9556e-05 | 0.0 | 0.00 Modify | 0.060503 | 0.060503 | 0.060503 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79273e+06 ave 2.79273e+06 max 2.79273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792732 Ave neighs/atom = 1396.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15195773636, Press = 89.7060922495821 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1150000 -64991.248 -64991.248 -65056.531 -65056.531 252.65211 252.65211 51932.941 51932.941 740.48204 740.48204 1151000 -64989.428 -64989.428 -65055.261 -65055.261 254.78003 254.78003 51912.741 51912.741 7137.7186 7137.7186 Loop time of 10.9766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.103 timesteps/s, 182.206 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053519 | 0.053519 | 0.053519 | 0.0 | 0.49 Output | 3.6599e-05 | 3.6599e-05 | 3.6599e-05 | 0.0 | 0.00 Modify | 0.060931 | 0.060931 | 0.060931 | 0.0 | 0.56 Other | | 0.01202 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79289e+06 ave 2.79289e+06 max 2.79289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792888 Ave neighs/atom = 1396.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151711803987, Press = 87.7068837825579 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1151000 -64989.428 -64989.428 -65055.261 -65055.261 254.78003 254.78003 51912.741 51912.741 7137.7186 7137.7186 1152000 -64991.217 -64991.217 -65057.184 -65057.184 255.29801 255.29801 51883.617 51883.617 16034.516 16034.516 Loop time of 10.959 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.250 timesteps/s, 182.499 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053401 | 0.053401 | 0.053401 | 0.0 | 0.49 Output | 2.8593e-05 | 2.8593e-05 | 2.8593e-05 | 0.0 | 0.00 Modify | 0.060315 | 0.060315 | 0.060315 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79412e+06 ave 2.79412e+06 max 2.79412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794116 Ave neighs/atom = 1397.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152034233704, Press = 91.2589953459941 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1152000 -64991.217 -64991.217 -65057.184 -65057.184 255.29801 255.29801 51883.617 51883.617 16034.516 16034.516 1153000 -64991.912 -64991.912 -65057.113 -65057.113 252.33563 252.33563 51892.359 51892.359 13527.476 13527.476 Loop time of 10.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.289 timesteps/s, 182.577 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053346 | 0.053346 | 0.053346 | 0.0 | 0.49 Output | 4.9042e-05 | 4.9042e-05 | 4.9042e-05 | 0.0 | 0.00 Modify | 0.060307 | 0.060307 | 0.060307 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79522e+06 ave 2.79522e+06 max 2.79522e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795216 Ave neighs/atom = 1397.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151892250599, Press = 95.385971692361 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1153000 -64991.912 -64991.912 -65057.113 -65057.113 252.33563 252.33563 51892.359 51892.359 13527.476 13527.476 1154000 -64993.015 -64993.015 -65058.643 -65058.643 253.98638 253.98638 51921.832 51921.832 3643.3309 3643.3309 Loop time of 11.1707 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.520 timesteps/s, 179.040 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054637 | 0.054637 | 0.054637 | 0.0 | 0.49 Output | 3.5447e-05 | 3.5447e-05 | 3.5447e-05 | 0.0 | 0.00 Modify | 0.061688 | 0.061688 | 0.061688 | 0.0 | 0.55 Other | | 0.01207 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79487e+06 ave 2.79487e+06 max 2.79487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794870 Ave neighs/atom = 1397.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151217611419, Press = 95.7666228702124 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1154000 -64993.015 -64993.015 -65058.643 -65058.643 253.98638 253.98638 51921.832 51921.832 3643.3309 3643.3309 1155000 -64990.534 -64990.534 -65056.1 -65056.1 253.74415 253.74415 51921.344 51921.344 4289.6472 4289.6472 Loop time of 11.2628 on 1 procs for 1000 steps with 2000 atoms Performance: 7.671 ns/day, 3.129 hours/ns, 88.788 timesteps/s, 177.575 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058596 | 0.058596 | 0.058596 | 0.0 | 0.52 Output | 3.8191e-05 | 3.8191e-05 | 3.8191e-05 | 0.0 | 0.00 Modify | 0.065474 | 0.065474 | 0.065474 | 0.0 | 0.58 Other | | 0.01475 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79345e+06 ave 2.79345e+06 max 2.79345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793452 Ave neighs/atom = 1396.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151054336248, Press = 92.7956884399233 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1155000 -64990.534 -64990.534 -65056.1 -65056.1 253.74415 253.74415 51921.344 51921.344 4289.6472 4289.6472 1156000 -64992.159 -64992.159 -65056.658 -65056.658 249.61736 249.61736 51937.876 51937.876 -839.28778 -839.28778 Loop time of 11.2009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.714 ns/day, 3.111 hours/ns, 89.278 timesteps/s, 178.557 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066974 | 0.066974 | 0.066974 | 0.0 | 0.60 Output | 4.2069e-05 | 4.2069e-05 | 4.2069e-05 | 0.0 | 0.00 Modify | 0.072665 | 0.072665 | 0.072665 | 0.0 | 0.65 Other | | 0.02111 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79345e+06 ave 2.79345e+06 max 2.79345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793446 Ave neighs/atom = 1396.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151542920416, Press = 91.8629298573225 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1156000 -64992.159 -64992.159 -65056.658 -65056.658 249.61736 249.61736 51937.876 51937.876 -839.28778 -839.28778 1157000 -64992.557 -64992.557 -65057.892 -65057.892 252.85512 252.85512 51941.938 51941.938 -2282.6024 -2282.6024 Loop time of 11.1741 on 1 procs for 1000 steps with 2000 atoms Performance: 7.732 ns/day, 3.104 hours/ns, 89.493 timesteps/s, 178.985 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.015 | 11.015 | 11.015 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065719 | 0.065719 | 0.065719 | 0.0 | 0.59 Output | 3.7811e-05 | 3.7811e-05 | 3.7811e-05 | 0.0 | 0.00 Modify | 0.072509 | 0.072509 | 0.072509 | 0.0 | 0.65 Other | | 0.0205 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79276e+06 ave 2.79276e+06 max 2.79276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792758 Ave neighs/atom = 1396.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151352205576, Press = 94.0275827046206 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1157000 -64992.557 -64992.557 -65057.892 -65057.892 252.85512 252.85512 51941.938 51941.938 -2282.6024 -2282.6024 1158000 -64993.85 -64993.85 -65059.011 -65059.011 252.17648 252.17648 51944.65 51944.65 -3592.3522 -3592.3522 Loop time of 11.1789 on 1 procs for 1000 steps with 2000 atoms Performance: 7.729 ns/day, 3.105 hours/ns, 89.455 timesteps/s, 178.909 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.019 | 11.019 | 11.019 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066814 | 0.066814 | 0.066814 | 0.0 | 0.60 Output | 5.5855e-05 | 5.5855e-05 | 5.5855e-05 | 0.0 | 0.00 Modify | 0.07218 | 0.07218 | 0.07218 | 0.0 | 0.65 Other | | 0.02121 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79238e+06 ave 2.79238e+06 max 2.79238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792380 Ave neighs/atom = 1396.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151582844921, Press = 96.2107389702067 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1158000 -64993.85 -64993.85 -65059.011 -65059.011 252.17648 252.17648 51944.65 51944.65 -3592.3522 -3592.3522 1159000 -64989.522 -64989.522 -65056.209 -65056.209 258.08587 258.08587 51970.574 51970.574 -11065.454 -11065.454 Loop time of 11.2092 on 1 procs for 1000 steps with 2000 atoms Performance: 7.708 ns/day, 3.114 hours/ns, 89.212 timesteps/s, 178.425 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.05 | 11.05 | 11.05 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0665 | 0.0665 | 0.0665 | 0.0 | 0.59 Output | 3.9334e-05 | 3.9334e-05 | 3.9334e-05 | 0.0 | 0.00 Modify | 0.072291 | 0.072291 | 0.072291 | 0.0 | 0.64 Other | | 0.02084 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79243e+06 ave 2.79243e+06 max 2.79243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792426 Ave neighs/atom = 1396.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151772436835, Press = 94.9237047415407 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1159000 -64989.522 -64989.522 -65056.209 -65056.209 258.08587 258.08587 51970.574 51970.574 -11065.454 -11065.454 1160000 -64991.33 -64991.33 -65058.155 -65058.155 258.62007 258.62007 51986.796 51986.796 -16405.285 -16405.285 Loop time of 11.1704 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.522 timesteps/s, 179.045 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.011 | 11.011 | 11.011 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06651 | 0.06651 | 0.06651 | 0.0 | 0.60 Output | 4.6316e-05 | 4.6316e-05 | 4.6316e-05 | 0.0 | 0.00 Modify | 0.072016 | 0.072016 | 0.072016 | 0.0 | 0.64 Other | | 0.02114 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7912e+06 ave 2.7912e+06 max 2.7912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791200 Ave neighs/atom = 1395.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151773784163, Press = 91.6113188006805 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1160000 -64991.33 -64991.33 -65058.155 -65058.155 258.62007 258.62007 51986.796 51986.796 -16405.285 -16405.285 1161000 -64992.608 -64992.608 -65056.938 -65056.938 248.96552 248.96552 51943.75 51943.75 -3163.0562 -3163.0562 Loop time of 11.1929 on 1 procs for 1000 steps with 2000 atoms Performance: 7.719 ns/day, 3.109 hours/ns, 89.343 timesteps/s, 178.685 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06583 | 0.06583 | 0.06583 | 0.0 | 0.59 Output | 4.236e-05 | 4.236e-05 | 4.236e-05 | 0.0 | 0.00 Modify | 0.072373 | 0.072373 | 0.072373 | 0.0 | 0.65 Other | | 0.0206 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79033e+06 ave 2.79033e+06 max 2.79033e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790330 Ave neighs/atom = 1395.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151925107697, Press = 88.8027228545875 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1161000 -64992.608 -64992.608 -65056.938 -65056.938 248.96552 248.96552 51943.75 51943.75 -3163.0562 -3163.0562 1162000 -64989.477 -64989.477 -65057.572 -65057.572 263.53277 263.53277 51940.057 51940.057 -1629.6412 -1629.6412 Loop time of 11.1514 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.675 timesteps/s, 179.349 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067029 | 0.067029 | 0.067029 | 0.0 | 0.60 Output | 7.8087e-05 | 7.8087e-05 | 7.8087e-05 | 0.0 | 0.00 Modify | 0.071811 | 0.071811 | 0.071811 | 0.0 | 0.64 Other | | 0.02119 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79232e+06 ave 2.79232e+06 max 2.79232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792324 Ave neighs/atom = 1396.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152139313242, Press = 88.2640642372294 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1162000 -64989.477 -64989.477 -65057.572 -65057.572 263.53277 263.53277 51940.057 51940.057 -1629.6412 -1629.6412 1163000 -64992.287 -64992.287 -65057.936 -65057.936 254.06736 254.06736 51925.974 51925.974 2882.4693 2882.4693 Loop time of 11.352 on 1 procs for 1000 steps with 2000 atoms Performance: 7.611 ns/day, 3.153 hours/ns, 88.091 timesteps/s, 176.181 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.189 | 11.189 | 11.189 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067331 | 0.067331 | 0.067331 | 0.0 | 0.59 Output | 5.8249e-05 | 5.8249e-05 | 5.8249e-05 | 0.0 | 0.00 Modify | 0.074037 | 0.074037 | 0.074037 | 0.0 | 0.65 Other | | 0.02152 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79255e+06 ave 2.79255e+06 max 2.79255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792552 Ave neighs/atom = 1396.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152327731212, Press = 90.9461857114383 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1163000 -64992.287 -64992.287 -65057.936 -65057.936 254.06736 254.06736 51925.974 51925.974 2882.4693 2882.4693 1164000 -64991.083 -64991.083 -65056.524 -65056.524 253.26539 253.26539 51909.003 51909.003 8232.9225 8232.9225 Loop time of 11.1598 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.607 timesteps/s, 179.214 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11 | 11 | 11 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066782 | 0.066782 | 0.066782 | 0.0 | 0.60 Output | 3.727e-05 | 3.727e-05 | 3.727e-05 | 0.0 | 0.00 Modify | 0.071785 | 0.071785 | 0.071785 | 0.0 | 0.64 Other | | 0.02108 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79329e+06 ave 2.79329e+06 max 2.79329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793294 Ave neighs/atom = 1396.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152136616792, Press = 91.1095492397258 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1164000 -64991.083 -64991.083 -65056.524 -65056.524 253.26539 253.26539 51909.003 51909.003 8232.9225 8232.9225 1165000 -64992.748 -64992.748 -65058.835 -65058.835 255.76634 255.76634 51917.599 51917.599 5208.9526 5208.9526 Loop time of 11.1367 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.794 timesteps/s, 179.587 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061721 | 0.061721 | 0.061721 | 0.0 | 0.55 Output | 0.00017373 | 0.00017373 | 0.00017373 | 0.0 | 0.00 Modify | 0.071332 | 0.071332 | 0.071332 | 0.0 | 0.64 Other | | 0.01875 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79419e+06 ave 2.79419e+06 max 2.79419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794192 Ave neighs/atom = 1397.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152103599045, Press = 90.1198612885108 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1165000 -64992.748 -64992.748 -65058.835 -65058.835 255.76634 255.76634 51917.599 51917.599 5208.9526 5208.9526 1166000 -64993.692 -64993.692 -65058.766 -65058.766 251.84543 251.84543 51904.9 51904.9 9080.6739 9080.6739 Loop time of 11.2536 on 1 procs for 1000 steps with 2000 atoms Performance: 7.678 ns/day, 3.126 hours/ns, 88.861 timesteps/s, 177.722 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.098 | 11.098 | 11.098 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06426 | 0.06426 | 0.06426 | 0.0 | 0.57 Output | 3.7129e-05 | 3.7129e-05 | 3.7129e-05 | 0.0 | 0.00 Modify | 0.071553 | 0.071553 | 0.071553 | 0.0 | 0.64 Other | | 0.01993 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79359e+06 ave 2.79359e+06 max 2.79359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793594 Ave neighs/atom = 1396.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152346185227, Press = 91.5839131222024 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1166000 -64993.692 -64993.692 -65058.766 -65058.766 251.84543 251.84543 51904.9 51904.9 9080.6739 9080.6739 1167000 -64994.603 -64994.603 -65057.179 -65057.179 242.17553 242.17553 51914.149 51914.149 6598.7115 6598.7115 Loop time of 11.3202 on 1 procs for 1000 steps with 2000 atoms Performance: 7.632 ns/day, 3.144 hours/ns, 88.338 timesteps/s, 176.675 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.158 | 11.158 | 11.158 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067451 | 0.067451 | 0.067451 | 0.0 | 0.60 Output | 4.0105e-05 | 4.0105e-05 | 4.0105e-05 | 0.0 | 0.00 Modify | 0.073694 | 0.073694 | 0.073694 | 0.0 | 0.65 Other | | 0.02132 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79431e+06 ave 2.79431e+06 max 2.79431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794312 Ave neighs/atom = 1397.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152541451957, Press = 90.0311434668594 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1167000 -64994.603 -64994.603 -65057.179 -65057.179 242.17553 242.17553 51914.149 51914.149 6598.7115 6598.7115 1168000 -64992.373 -64992.373 -65056.935 -65056.935 249.86311 249.86311 51910.312 51910.312 7651.2441 7651.2441 Loop time of 11.2371 on 1 procs for 1000 steps with 2000 atoms Performance: 7.689 ns/day, 3.121 hours/ns, 88.991 timesteps/s, 177.982 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.077 | 11.077 | 11.077 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066317 | 0.066317 | 0.066317 | 0.0 | 0.59 Output | 3.8412e-05 | 3.8412e-05 | 3.8412e-05 | 0.0 | 0.00 Modify | 0.072761 | 0.072761 | 0.072761 | 0.0 | 0.65 Other | | 0.02126 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79377e+06 ave 2.79377e+06 max 2.79377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793766 Ave neighs/atom = 1396.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152234512245, Press = 91.7531300571509 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1168000 -64992.373 -64992.373 -65056.935 -65056.935 249.86311 249.86311 51910.312 51910.312 7651.2441 7651.2441 1169000 -64994.82 -64994.82 -65058.114 -65058.114 244.95267 244.95267 51913.231 51913.231 6460.956 6460.956 Loop time of 11.2753 on 1 procs for 1000 steps with 2000 atoms Performance: 7.663 ns/day, 3.132 hours/ns, 88.689 timesteps/s, 177.379 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.12 | 11.12 | 11.12 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063977 | 0.063977 | 0.063977 | 0.0 | 0.57 Output | 5.7677e-05 | 5.7677e-05 | 5.7677e-05 | 0.0 | 0.00 Modify | 0.071553 | 0.071553 | 0.071553 | 0.0 | 0.63 Other | | 0.0195 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79418e+06 ave 2.79418e+06 max 2.79418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794182 Ave neighs/atom = 1397.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152395321074, Press = 92.6222747523085 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1169000 -64994.82 -64994.82 -65058.114 -65058.114 244.95267 244.95267 51913.231 51913.231 6460.956 6460.956 1170000 -64992.688 -64992.688 -65058.118 -65058.118 253.21904 253.21904 51928.889 51928.889 1814.6545 1814.6545 Loop time of 11.2252 on 1 procs for 1000 steps with 2000 atoms Performance: 7.697 ns/day, 3.118 hours/ns, 89.085 timesteps/s, 178.170 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063342 | 0.063342 | 0.063342 | 0.0 | 0.56 Output | 4.1337e-05 | 4.1337e-05 | 4.1337e-05 | 0.0 | 0.00 Modify | 0.071786 | 0.071786 | 0.071786 | 0.0 | 0.64 Other | | 0.01951 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79413e+06 ave 2.79413e+06 max 2.79413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794126 Ave neighs/atom = 1397.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152393007999, Press = 92.0152357164346 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1170000 -64992.688 -64992.688 -65058.118 -65058.118 253.21904 253.21904 51928.889 51928.889 1814.6545 1814.6545 1171000 -64993.492 -64993.492 -65057.606 -65057.606 248.13038 248.13038 51961.225 51961.225 -8276.4295 -8276.4295 Loop time of 11.1417 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.753 timesteps/s, 179.505 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066179 | 0.066179 | 0.066179 | 0.0 | 0.59 Output | 4.0896e-05 | 4.0896e-05 | 4.0896e-05 | 0.0 | 0.00 Modify | 0.07195 | 0.07195 | 0.07195 | 0.0 | 0.65 Other | | 0.021 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79289e+06 ave 2.79289e+06 max 2.79289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792894 Ave neighs/atom = 1396.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15238091129, Press = 93.1137280565923 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1171000 -64993.492 -64993.492 -65057.606 -65057.606 248.13038 248.13038 51961.225 51961.225 -8276.4295 -8276.4295 1172000 -64989.996 -64989.996 -65056.487 -65056.487 257.32728 257.32728 51969.001 51969.001 -10470.983 -10470.983 Loop time of 11.1072 on 1 procs for 1000 steps with 2000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.032 timesteps/s, 180.064 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.955 | 10.955 | 10.955 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062195 | 0.062195 | 0.062195 | 0.0 | 0.56 Output | 3.6859e-05 | 3.6859e-05 | 3.6859e-05 | 0.0 | 0.00 Modify | 0.070731 | 0.070731 | 0.070731 | 0.0 | 0.64 Other | | 0.01915 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7916e+06 ave 2.7916e+06 max 2.7916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791596 Ave neighs/atom = 1395.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152256322949, Press = 93.8105177836858 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1172000 -64989.996 -64989.996 -65056.487 -65056.487 257.32728 257.32728 51969.001 51969.001 -10470.983 -10470.983 1173000 -64993.521 -64993.521 -65058.179 -65058.179 250.23151 250.23151 51976.054 51976.054 -13001.519 -13001.519 Loop time of 11.1503 on 1 procs for 1000 steps with 2000 atoms Performance: 7.749 ns/day, 3.097 hours/ns, 89.684 timesteps/s, 179.367 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058741 | 0.058741 | 0.058741 | 0.0 | 0.53 Output | 3.7801e-05 | 3.7801e-05 | 3.7801e-05 | 0.0 | 0.00 Modify | 0.070314 | 0.070314 | 0.070314 | 0.0 | 0.63 Other | | 0.01758 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79117e+06 ave 2.79117e+06 max 2.79117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791172 Ave neighs/atom = 1395.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151931710538, Press = 93.4503778602598 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1173000 -64993.521 -64993.521 -65058.179 -65058.179 250.23151 250.23151 51976.054 51976.054 -13001.519 -13001.519 1174000 -64990.953 -64990.953 -65055.755 -65055.755 250.78914 250.78914 51974.174 51974.174 -12025.122 -12025.122 Loop time of 11.3441 on 1 procs for 1000 steps with 2000 atoms Performance: 7.616 ns/day, 3.151 hours/ns, 88.152 timesteps/s, 176.304 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.194 | 11.194 | 11.194 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060973 | 0.060973 | 0.060973 | 0.0 | 0.54 Output | 5.3951e-05 | 5.3951e-05 | 5.3951e-05 | 0.0 | 0.00 Modify | 0.070975 | 0.070975 | 0.070975 | 0.0 | 0.63 Other | | 0.01768 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79081e+06 ave 2.79081e+06 max 2.79081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790806 Ave neighs/atom = 1395.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151759121719, Press = 91.1834515992255 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1174000 -64990.953 -64990.953 -65055.755 -65055.755 250.78914 250.78914 51974.174 51974.174 -12025.122 -12025.122 1175000 -64996.388 -64996.388 -65058.815 -65058.815 241.60161 241.60161 51969.652 51969.652 -11100.787 -11100.787 Loop time of 11.1113 on 1 procs for 1000 steps with 2000 atoms Performance: 7.776 ns/day, 3.086 hours/ns, 89.999 timesteps/s, 179.997 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.966 | 10.966 | 10.966 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058976 | 0.058976 | 0.058976 | 0.0 | 0.53 Output | 3.9364e-05 | 3.9364e-05 | 3.9364e-05 | 0.0 | 0.00 Modify | 0.068892 | 0.068892 | 0.068892 | 0.0 | 0.62 Other | | 0.01705 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79098e+06 ave 2.79098e+06 max 2.79098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790978 Ave neighs/atom = 1395.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152190834473, Press = 92.7098449269464 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1175000 -64996.388 -64996.388 -65058.815 -65058.815 241.60161 241.60161 51969.652 51969.652 -11100.787 -11100.787 1176000 -64994.288 -64994.288 -65058.701 -65058.701 249.28372 249.28372 51961.202 51961.202 -8697.2453 -8697.2453 Loop time of 11.144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.753 ns/day, 3.096 hours/ns, 89.734 timesteps/s, 179.469 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.998 | 10.998 | 10.998 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058799 | 0.058799 | 0.058799 | 0.0 | 0.53 Output | 5.5284e-05 | 5.5284e-05 | 5.5284e-05 | 0.0 | 0.00 Modify | 0.069767 | 0.069767 | 0.069767 | 0.0 | 0.63 Other | | 0.01706 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79092e+06 ave 2.79092e+06 max 2.79092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790920 Ave neighs/atom = 1395.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152110580126, Press = 89.7090739911869 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1176000 -64994.288 -64994.288 -65058.701 -65058.701 249.28372 249.28372 51961.202 51961.202 -8697.2453 -8697.2453 1177000 -64994.777 -64994.777 -65058.743 -65058.743 247.55482 247.55482 51938.925 51938.925 -1576.6443 -1576.6443 Loop time of 11.0602 on 1 procs for 1000 steps with 2000 atoms Performance: 7.812 ns/day, 3.072 hours/ns, 90.415 timesteps/s, 180.829 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.918 | 10.918 | 10.918 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057377 | 0.057377 | 0.057377 | 0.0 | 0.52 Output | 3.8062e-05 | 3.8062e-05 | 3.8062e-05 | 0.0 | 0.00 Modify | 0.068391 | 0.068391 | 0.068391 | 0.0 | 0.62 Other | | 0.0161 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79156e+06 ave 2.79156e+06 max 2.79156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791564 Ave neighs/atom = 1395.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151178193319, Press = 86.5309486049422 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1177000 -64994.777 -64994.777 -65058.743 -65058.743 247.55482 247.55482 51938.925 51938.925 -1576.6443 -1576.6443 1178000 -64993.373 -64993.373 -65057.836 -65057.836 249.48119 249.48119 51933.692 51933.692 273.87367 273.87367 Loop time of 11.2824 on 1 procs for 1000 steps with 2000 atoms Performance: 7.658 ns/day, 3.134 hours/ns, 88.634 timesteps/s, 177.268 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.128 | 11.128 | 11.128 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062843 | 0.062843 | 0.062843 | 0.0 | 0.56 Output | 4.3391e-05 | 4.3391e-05 | 4.3391e-05 | 0.0 | 0.00 Modify | 0.072027 | 0.072027 | 0.072027 | 0.0 | 0.64 Other | | 0.01945 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79277e+06 ave 2.79277e+06 max 2.79277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792766 Ave neighs/atom = 1396.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151465879571, Press = 88.9818320293948 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1178000 -64993.373 -64993.373 -65057.836 -65057.836 249.48119 249.48119 51933.692 51933.692 273.87367 273.87367 1179000 -64994.236 -64994.236 -65059.697 -65059.697 253.34075 253.34075 51926.661 51926.661 2002.2308 2002.2308 Loop time of 11.4581 on 1 procs for 1000 steps with 2000 atoms Performance: 7.541 ns/day, 3.183 hours/ns, 87.274 timesteps/s, 174.549 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064183 | 0.064183 | 0.064183 | 0.0 | 0.56 Output | 9.3635e-05 | 9.3635e-05 | 9.3635e-05 | 0.0 | 0.00 Modify | 0.073847 | 0.073847 | 0.073847 | 0.0 | 0.64 Other | | 0.01923 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79278e+06 ave 2.79278e+06 max 2.79278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792778 Ave neighs/atom = 1396.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151411206108, Press = 87.0549738500666 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1179000 -64994.236 -64994.236 -65059.697 -65059.697 253.34075 253.34075 51926.661 51926.661 2002.2308 2002.2308 1180000 -64989.755 -64989.755 -65054.59 -65054.59 250.91743 250.91743 51884.126 51884.126 16343.77 16343.77 Loop time of 11.2985 on 1 procs for 1000 steps with 2000 atoms Performance: 7.647 ns/day, 3.138 hours/ns, 88.507 timesteps/s, 177.014 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.14 | 11.14 | 11.14 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065065 | 0.065065 | 0.065065 | 0.0 | 0.58 Output | 5.3411e-05 | 5.3411e-05 | 5.3411e-05 | 0.0 | 0.00 Modify | 0.073128 | 0.073128 | 0.073128 | 0.0 | 0.65 Other | | 0.01997 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793418 Ave neighs/atom = 1396.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151074879322, Press = 88.9044356210935 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1180000 -64989.755 -64989.755 -65054.59 -65054.59 250.91743 250.91743 51884.126 51884.126 16343.77 16343.77 1181000 -64989.958 -64989.958 -65055.951 -65055.951 255.40102 255.40102 51933.938 51933.938 441.50645 441.50645 Loop time of 11.4781 on 1 procs for 1000 steps with 2000 atoms Performance: 7.527 ns/day, 3.188 hours/ns, 87.122 timesteps/s, 174.245 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069337 | 0.069337 | 0.069337 | 0.0 | 0.60 Output | 3.9594e-05 | 3.9594e-05 | 3.9594e-05 | 0.0 | 0.00 Modify | 0.07761 | 0.07761 | 0.07761 | 0.0 | 0.68 Other | | 0.02252 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7954e+06 ave 2.7954e+06 max 2.7954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795398 Ave neighs/atom = 1397.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15117299596, Press = 91.5191936826106 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1181000 -64989.958 -64989.958 -65055.951 -65055.951 255.40102 255.40102 51933.938 51933.938 441.50645 441.50645 1182000 -64991.642 -64991.642 -65059.037 -65059.037 260.82659 260.82659 51915.591 51915.591 5805.9119 5805.9119 Loop time of 11.489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.520 ns/day, 3.191 hours/ns, 87.040 timesteps/s, 174.079 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.323 | 11.323 | 11.323 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068638 | 0.068638 | 0.068638 | 0.0 | 0.60 Output | 3.8472e-05 | 3.8472e-05 | 3.8472e-05 | 0.0 | 0.00 Modify | 0.075268 | 0.075268 | 0.075268 | 0.0 | 0.66 Other | | 0.02169 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.793e+06 ave 2.793e+06 max 2.793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792996 Ave neighs/atom = 1396.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151489881284, Press = 93.9430486300521 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1182000 -64991.642 -64991.642 -65059.037 -65059.037 260.82659 260.82659 51915.591 51915.591 5805.9119 5805.9119 1183000 -64994.608 -64994.608 -65057.971 -65057.971 245.22242 245.22242 51929.766 51929.766 1227.4633 1227.4633 Loop time of 11.2814 on 1 procs for 1000 steps with 2000 atoms Performance: 7.659 ns/day, 3.134 hours/ns, 88.641 timesteps/s, 177.283 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.126 | 11.126 | 11.126 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063805 | 0.063805 | 0.063805 | 0.0 | 0.57 Output | 3.8342e-05 | 3.8342e-05 | 3.8342e-05 | 0.0 | 0.00 Modify | 0.072308 | 0.072308 | 0.072308 | 0.0 | 0.64 Other | | 0.01947 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79371e+06 ave 2.79371e+06 max 2.79371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793708 Ave neighs/atom = 1396.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151001489201, Press = 93.8314085115208 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1183000 -64994.608 -64994.608 -65057.971 -65057.971 245.22242 245.22242 51929.766 51929.766 1227.4633 1227.4633 1184000 -64987.96 -64987.96 -65055.685 -65055.685 262.10178 262.10178 51935.913 51935.913 -324.51684 -324.51684 Loop time of 11.7731 on 1 procs for 1000 steps with 2000 atoms Performance: 7.339 ns/day, 3.270 hours/ns, 84.939 timesteps/s, 169.878 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.616 | 11.616 | 11.616 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063551 | 0.063551 | 0.063551 | 0.0 | 0.54 Output | 5.2438e-05 | 5.2438e-05 | 5.2438e-05 | 0.0 | 0.00 Modify | 0.07483 | 0.07483 | 0.07483 | 0.0 | 0.64 Other | | 0.01884 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79311e+06 ave 2.79311e+06 max 2.79311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793114 Ave neighs/atom = 1396.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151378626293, Press = 89.9918870037649 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1184000 -64987.96 -64987.96 -65055.685 -65055.685 262.10178 262.10178 51935.913 51935.913 -324.51684 -324.51684 1185000 -64990.886 -64990.886 -65057.371 -65057.371 257.30377 257.30377 51947.438 51947.438 -3834.6791 -3834.6791 Loop time of 11.4143 on 1 procs for 1000 steps with 2000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.609 timesteps/s, 175.218 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061022 | 0.061022 | 0.061022 | 0.0 | 0.53 Output | 6.0944e-05 | 6.0944e-05 | 6.0944e-05 | 0.0 | 0.00 Modify | 0.072992 | 0.072992 | 0.072992 | 0.0 | 0.64 Other | | 0.01784 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79279e+06 ave 2.79279e+06 max 2.79279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792790 Ave neighs/atom = 1396.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151671472057, Press = 92.4241816117991 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1185000 -64990.886 -64990.886 -65057.371 -65057.371 257.30377 257.30377 51947.438 51947.438 -3834.6791 -3834.6791 1186000 -64992.656 -64992.656 -65057.357 -65057.357 250.40022 250.40022 51987.427 51987.427 -16422.908 -16422.908 Loop time of 11.5016 on 1 procs for 1000 steps with 2000 atoms Performance: 7.512 ns/day, 3.195 hours/ns, 86.944 timesteps/s, 173.889 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.341 | 11.341 | 11.341 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065044 | 0.065044 | 0.065044 | 0.0 | 0.57 Output | 5.4793e-05 | 5.4793e-05 | 5.4793e-05 | 0.0 | 0.00 Modify | 0.074858 | 0.074858 | 0.074858 | 0.0 | 0.65 Other | | 0.02032 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79217e+06 ave 2.79217e+06 max 2.79217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792166 Ave neighs/atom = 1396.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151434699799, Press = 89.4478641395309 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1186000 -64992.656 -64992.656 -65057.357 -65057.357 250.40022 250.40022 51987.427 51987.427 -16422.908 -16422.908 1187000 -64989.14 -64989.14 -65055.867 -65055.867 258.24107 258.24107 51997.452 51997.452 -19267.972 -19267.972 Loop time of 11.5144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.847 timesteps/s, 173.695 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.365 | 11.365 | 11.365 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058988 | 0.058988 | 0.058988 | 0.0 | 0.51 Output | 3.729e-05 | 3.729e-05 | 3.729e-05 | 0.0 | 0.00 Modify | 0.073068 | 0.073068 | 0.073068 | 0.0 | 0.63 Other | | 0.01734 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79029e+06 ave 2.79029e+06 max 2.79029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790294 Ave neighs/atom = 1395.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151443744596, Press = 85.8755822742511 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1187000 -64989.14 -64989.14 -65055.867 -65055.867 258.24107 258.24107 51997.452 51997.452 -19267.972 -19267.972 1188000 -64990.649 -64990.649 -65058.185 -65058.185 261.37136 261.37136 51959.894 51959.894 -7936.6349 -7936.6349 Loop time of 11.4396 on 1 procs for 1000 steps with 2000 atoms Performance: 7.553 ns/day, 3.178 hours/ns, 87.416 timesteps/s, 174.832 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.282 | 11.282 | 11.282 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06344 | 0.06344 | 0.06344 | 0.0 | 0.55 Output | 5.1847e-05 | 5.1847e-05 | 5.1847e-05 | 0.0 | 0.00 Modify | 0.074225 | 0.074225 | 0.074225 | 0.0 | 0.65 Other | | 0.01989 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78957e+06 ave 2.78957e+06 max 2.78957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789574 Ave neighs/atom = 1394.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151428720789, Press = 83.5711529894996 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1188000 -64990.649 -64990.649 -65058.185 -65058.185 261.37136 261.37136 51959.894 51959.894 -7936.6349 -7936.6349 1189000 -64990.093 -64990.093 -65055.742 -65055.742 254.06885 254.06885 51981.263 51981.263 -14314.57 -14314.57 Loop time of 11.5029 on 1 procs for 1000 steps with 2000 atoms Performance: 7.511 ns/day, 3.195 hours/ns, 86.935 timesteps/s, 173.870 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063047 | 0.063047 | 0.063047 | 0.0 | 0.55 Output | 5.0725e-05 | 5.0725e-05 | 5.0725e-05 | 0.0 | 0.00 Modify | 0.075515 | 0.075515 | 0.075515 | 0.0 | 0.66 Other | | 0.01952 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79165e+06 ave 2.79165e+06 max 2.79165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791648 Ave neighs/atom = 1395.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151193842841, Press = 80.1122168045178 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1189000 -64990.093 -64990.093 -65055.742 -65055.742 254.06885 254.06885 51981.263 51981.263 -14314.57 -14314.57 1190000 -64991.59 -64991.59 -65057.258 -65057.258 254.14359 254.14359 51936.369 51936.369 -615.05317 -615.05317 Loop time of 11.3379 on 1 procs for 1000 steps with 2000 atoms Performance: 7.620 ns/day, 3.149 hours/ns, 88.200 timesteps/s, 176.400 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062798 | 0.062798 | 0.062798 | 0.0 | 0.55 Output | 0.00010556 | 0.00010556 | 0.00010556 | 0.0 | 0.00 Modify | 0.073762 | 0.073762 | 0.073762 | 0.0 | 0.65 Other | | 0.01935 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7905e+06 ave 2.7905e+06 max 2.7905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790496 Ave neighs/atom = 1395.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15140922861, Press = 78.962393724355 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1190000 -64991.59 -64991.59 -65057.258 -65057.258 254.14359 254.14359 51936.369 51936.369 -615.05317 -615.05317 1191000 -64989.664 -64989.664 -65056.134 -65056.134 257.24561 257.24561 51934.247 51934.247 631.59162 631.59162 Loop time of 11.6128 on 1 procs for 1000 steps with 2000 atoms Performance: 7.440 ns/day, 3.226 hours/ns, 86.112 timesteps/s, 172.224 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06783 | 0.06783 | 0.06783 | 0.0 | 0.58 Output | 3.8091e-05 | 3.8091e-05 | 3.8091e-05 | 0.0 | 0.00 Modify | 0.076824 | 0.076824 | 0.076824 | 0.0 | 0.66 Other | | 0.02135 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79255e+06 ave 2.79255e+06 max 2.79255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792554 Ave neighs/atom = 1396.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151276911471, Press = 78.1722306327008 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1191000 -64989.664 -64989.664 -65056.134 -65056.134 257.24561 257.24561 51934.247 51934.247 631.59162 631.59162 1192000 -64990.728 -64990.728 -65057.052 -65057.052 256.67885 256.67885 51906.739 51906.739 8898.4202 8898.4202 Loop time of 11.3588 on 1 procs for 1000 steps with 2000 atoms Performance: 7.606 ns/day, 3.155 hours/ns, 88.038 timesteps/s, 176.075 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.195 | 11.195 | 11.195 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06748 | 0.06748 | 0.06748 | 0.0 | 0.59 Output | 4.3101e-05 | 4.3101e-05 | 4.3101e-05 | 0.0 | 0.00 Modify | 0.074756 | 0.074756 | 0.074756 | 0.0 | 0.66 Other | | 0.02154 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79289e+06 ave 2.79289e+06 max 2.79289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792894 Ave neighs/atom = 1396.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151434036793, Press = 80.3128564882215 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1192000 -64990.728 -64990.728 -65057.052 -65057.052 256.67885 256.67885 51906.739 51906.739 8898.4202 8898.4202 1193000 -64993.915 -64993.915 -65058.86 -65058.86 251.34093 251.34093 51918.13 51918.13 4840.6927 4840.6927 Loop time of 11.3322 on 1 procs for 1000 steps with 2000 atoms Performance: 7.624 ns/day, 3.148 hours/ns, 88.244 timesteps/s, 176.488 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067761 | 0.067761 | 0.067761 | 0.0 | 0.60 Output | 3.9123e-05 | 3.9123e-05 | 3.9123e-05 | 0.0 | 0.00 Modify | 0.074039 | 0.074039 | 0.074039 | 0.0 | 0.65 Other | | 0.02188 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79405e+06 ave 2.79405e+06 max 2.79405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794052 Ave neighs/atom = 1397.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151915100066, Press = 81.4718678138314 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1193000 -64993.915 -64993.915 -65058.86 -65058.86 251.34093 251.34093 51918.13 51918.13 4840.6927 4840.6927 1194000 -64993.229 -64993.229 -65058.168 -65058.168 251.317 251.317 51913.323 51913.323 6483.6151 6483.6151 Loop time of 11.4491 on 1 procs for 1000 steps with 2000 atoms Performance: 7.546 ns/day, 3.180 hours/ns, 87.343 timesteps/s, 174.686 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.291 | 11.291 | 11.291 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065308 | 0.065308 | 0.065308 | 0.0 | 0.57 Output | 4.278e-05 | 4.278e-05 | 4.278e-05 | 0.0 | 0.00 Modify | 0.073182 | 0.073182 | 0.073182 | 0.0 | 0.64 Other | | 0.01988 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7934e+06 ave 2.7934e+06 max 2.7934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793396 Ave neighs/atom = 1396.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151592843984, Press = 79.4868470792614 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1194000 -64993.229 -64993.229 -65058.168 -65058.168 251.317 251.317 51913.323 51913.323 6483.6151 6483.6151 1195000 -64994.267 -64994.267 -65058.941 -65058.941 250.29789 250.29789 51925.142 51925.142 2793.6141 2793.6141 Loop time of 11.3778 on 1 procs for 1000 steps with 2000 atoms Performance: 7.594 ns/day, 3.161 hours/ns, 87.890 timesteps/s, 175.780 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.216 | 11.216 | 11.216 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066722 | 0.066722 | 0.066722 | 0.0 | 0.59 Output | 6.431e-05 | 6.431e-05 | 6.431e-05 | 0.0 | 0.00 Modify | 0.074444 | 0.074444 | 0.074444 | 0.0 | 0.65 Other | | 0.02077 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79401e+06 ave 2.79401e+06 max 2.79401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794014 Ave neighs/atom = 1397.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151607532176, Press = 77.0674379338367 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1195000 -64994.267 -64994.267 -65058.941 -65058.941 250.29789 250.29789 51925.142 51925.142 2793.6141 2793.6141 1196000 -64991.29 -64991.29 -65056.921 -65056.921 253.99764 253.99764 51900.517 51900.517 10707.871 10707.871 Loop time of 11.4006 on 1 procs for 1000 steps with 2000 atoms Performance: 7.579 ns/day, 3.167 hours/ns, 87.715 timesteps/s, 175.430 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.245 | 11.245 | 11.245 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064386 | 0.064386 | 0.064386 | 0.0 | 0.56 Output | 3.7951e-05 | 3.7951e-05 | 3.7951e-05 | 0.0 | 0.00 Modify | 0.07211 | 0.07211 | 0.07211 | 0.0 | 0.63 Other | | 0.01945 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79303e+06 ave 2.79303e+06 max 2.79303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793030 Ave neighs/atom = 1396.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151444804428, Press = 75.4015142388957 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1196000 -64991.29 -64991.29 -65056.921 -65056.921 253.99764 253.99764 51900.517 51900.517 10707.871 10707.871 1197000 -64991.104 -64991.104 -65057.027 -65057.027 255.12612 255.12612 51913.665 51913.665 6687.0773 6687.0773 Loop time of 11.4172 on 1 procs for 1000 steps with 2000 atoms Performance: 7.568 ns/day, 3.171 hours/ns, 87.587 timesteps/s, 175.174 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.256 | 11.256 | 11.256 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067329 | 0.067329 | 0.067329 | 0.0 | 0.59 Output | 3.6879e-05 | 3.6879e-05 | 3.6879e-05 | 0.0 | 0.00 Modify | 0.072902 | 0.072902 | 0.072902 | 0.0 | 0.64 Other | | 0.0209 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79432e+06 ave 2.79432e+06 max 2.79432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794316 Ave neighs/atom = 1397.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15147028071, Press = 76.7808722793705 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1197000 -64991.104 -64991.104 -65057.027 -65057.027 255.12612 255.12612 51913.665 51913.665 6687.0773 6687.0773 1198000 -64991.529 -64991.529 -65058.802 -65058.802 260.35536 260.35536 51937.89 51937.89 -1332.8916 -1332.8916 Loop time of 11.1874 on 1 procs for 1000 steps with 2000 atoms Performance: 7.723 ns/day, 3.108 hours/ns, 89.386 timesteps/s, 178.773 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06131 | 0.06131 | 0.06131 | 0.0 | 0.55 Output | 3.6669e-05 | 3.6669e-05 | 3.6669e-05 | 0.0 | 0.00 Modify | 0.070373 | 0.070373 | 0.070373 | 0.0 | 0.63 Other | | 0.01829 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7938e+06 ave 2.7938e+06 max 2.7938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793802 Ave neighs/atom = 1396.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151503989332, Press = 78.6871229333046 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1198000 -64991.529 -64991.529 -65058.802 -65058.802 260.35536 260.35536 51937.89 51937.89 -1332.8916 -1332.8916 1199000 -64992.423 -64992.423 -65057.681 -65057.681 252.55785 252.55785 51942.842 51942.842 -2787.3829 -2787.3829 Loop time of 11.174 on 1 procs for 1000 steps with 2000 atoms Performance: 7.732 ns/day, 3.104 hours/ns, 89.493 timesteps/s, 178.986 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.018 | 11.018 | 11.018 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064506 | 0.064506 | 0.064506 | 0.0 | 0.58 Output | 3.8592e-05 | 3.8592e-05 | 3.8592e-05 | 0.0 | 0.00 Modify | 0.071308 | 0.071308 | 0.071308 | 0.0 | 0.64 Other | | 0.01988 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79266e+06 ave 2.79266e+06 max 2.79266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792656 Ave neighs/atom = 1396.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151422023388, Press = 81.6004871697119 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1199000 -64992.423 -64992.423 -65057.681 -65057.681 252.55785 252.55785 51942.842 51942.842 -2787.3829 -2787.3829 1200000 -64989.308 -64989.308 -65055.147 -65055.147 254.80601 254.80601 51945.35 51945.35 -3067.2225 -3067.2225 Loop time of 11.4508 on 1 procs for 1000 steps with 2000 atoms Performance: 7.545 ns/day, 3.181 hours/ns, 87.330 timesteps/s, 174.661 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063678 | 0.063678 | 0.063678 | 0.0 | 0.56 Output | 6.3769e-05 | 6.3769e-05 | 6.3769e-05 | 0.0 | 0.00 Modify | 0.073507 | 0.073507 | 0.073507 | 0.0 | 0.64 Other | | 0.01922 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792326 Ave neighs/atom = 1396.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151129320601, Press = 79.5994877253278 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1200000 -64989.308 -64989.308 -65055.147 -65055.147 254.80601 254.80601 51945.35 51945.35 -3067.2225 -3067.2225 1201000 -64992.609 -64992.609 -65059.105 -65059.105 257.34731 257.34731 51995.747 51995.747 -19257.217 -19257.217 Loop time of 11.3567 on 1 procs for 1000 steps with 2000 atoms Performance: 7.608 ns/day, 3.155 hours/ns, 88.054 timesteps/s, 176.107 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.2 | 11.2 | 11.2 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065126 | 0.065126 | 0.065126 | 0.0 | 0.57 Output | 3.8592e-05 | 3.8592e-05 | 3.8592e-05 | 0.0 | 0.00 Modify | 0.072392 | 0.072392 | 0.072392 | 0.0 | 0.64 Other | | 0.01963 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79215e+06 ave 2.79215e+06 max 2.79215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792154 Ave neighs/atom = 1396.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1512099356, Press = 77.8310216125273 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1201000 -64992.609 -64992.609 -65059.105 -65059.105 257.34731 257.34731 51995.747 51995.747 -19257.217 -19257.217 1202000 -64990.875 -64990.875 -65056.255 -65056.255 253.02776 253.02776 52003.698 52003.698 -21472.67 -21472.67 Loop time of 11.4872 on 1 procs for 1000 steps with 2000 atoms Performance: 7.521 ns/day, 3.191 hours/ns, 87.053 timesteps/s, 174.107 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.332 | 11.332 | 11.332 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063581 | 0.063581 | 0.063581 | 0.0 | 0.55 Output | 3.7851e-05 | 3.7851e-05 | 3.7851e-05 | 0.0 | 0.00 Modify | 0.072785 | 0.072785 | 0.072785 | 0.0 | 0.63 Other | | 0.0191 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78973e+06 ave 2.78973e+06 max 2.78973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789734 Ave neighs/atom = 1394.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151399078709, Press = 73.6875579335122 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1202000 -64990.875 -64990.875 -65056.255 -65056.255 253.02776 253.02776 52003.698 52003.698 -21472.67 -21472.67 1203000 -64990.359 -64990.359 -65055.884 -65055.884 253.58814 253.58814 51974.865 51974.865 -12200.821 -12200.821 Loop time of 11.9693 on 1 procs for 1000 steps with 2000 atoms Performance: 7.218 ns/day, 3.325 hours/ns, 83.547 timesteps/s, 167.095 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.829 | 11.829 | 11.829 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059042 | 0.059042 | 0.059042 | 0.0 | 0.49 Output | 3.8142e-05 | 3.8142e-05 | 3.8142e-05 | 0.0 | 0.00 Modify | 0.067734 | 0.067734 | 0.067734 | 0.0 | 0.57 Other | | 0.01341 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78935e+06 ave 2.78935e+06 max 2.78935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789348 Ave neighs/atom = 1394.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151468296845, Press = 70.6325205342354 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1203000 -64990.359 -64990.359 -65055.884 -65055.884 253.58814 253.58814 51974.865 51974.865 -12200.821 -12200.821 1204000 -64990.345 -64990.345 -65057.051 -65057.051 258.15899 258.15899 51963.822 51963.822 -8962.7898 -8962.7898 Loop time of 10.984 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.042 timesteps/s, 182.084 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053133 | 0.053133 | 0.053133 | 0.0 | 0.48 Output | 3.0507e-05 | 3.0507e-05 | 3.0507e-05 | 0.0 | 0.00 Modify | 0.06089 | 0.06089 | 0.06089 | 0.0 | 0.55 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79061e+06 ave 2.79061e+06 max 2.79061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790606 Ave neighs/atom = 1395.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15144977063, Press = 71.1283553078693 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1204000 -64990.345 -64990.345 -65057.051 -65057.051 258.15899 258.15899 51963.822 51963.822 -8962.7898 -8962.7898 1205000 -64992.542 -64992.542 -65057.246 -65057.246 250.40979 250.40979 51935.888 51935.888 -430.49767 -430.49767 Loop time of 11.3747 on 1 procs for 1000 steps with 2000 atoms Performance: 7.596 ns/day, 3.160 hours/ns, 87.914 timesteps/s, 175.829 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.244 | 11.244 | 11.244 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05526 | 0.05526 | 0.05526 | 0.0 | 0.49 Output | 4.0035e-05 | 4.0035e-05 | 4.0035e-05 | 0.0 | 0.00 Modify | 0.062891 | 0.062891 | 0.062891 | 0.0 | 0.55 Other | | 0.01231 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79121e+06 ave 2.79121e+06 max 2.79121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791210 Ave neighs/atom = 1395.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151512592278, Press = 68.9928560153491 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1205000 -64992.542 -64992.542 -65057.246 -65057.246 250.40979 250.40979 51935.888 51935.888 -430.49767 -430.49767 1206000 -64990.341 -64990.341 -65055.605 -65055.605 252.57868 252.57868 51904.849 51904.849 9795.0157 9795.0157 Loop time of 11.0975 on 1 procs for 1000 steps with 2000 atoms Performance: 7.786 ns/day, 3.083 hours/ns, 90.110 timesteps/s, 180.220 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.949 | 10.949 | 10.949 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062566 | 0.062566 | 0.062566 | 0.0 | 0.56 Output | 5.7117e-05 | 5.7117e-05 | 5.7117e-05 | 0.0 | 0.00 Modify | 0.068109 | 0.068109 | 0.068109 | 0.0 | 0.61 Other | | 0.01765 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7931e+06 ave 2.7931e+06 max 2.7931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793098 Ave neighs/atom = 1396.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15163993724, Press = 69.6601136322712 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1206000 -64990.341 -64990.341 -65055.605 -65055.605 252.57868 252.57868 51904.849 51904.849 9795.0157 9795.0157 1207000 -64993.969 -64993.969 -65058.183 -65058.183 248.5123 248.5123 51899.1 51899.1 10988.9 10988.9 Loop time of 11.5154 on 1 procs for 1000 steps with 2000 atoms Performance: 7.503 ns/day, 3.199 hours/ns, 86.841 timesteps/s, 173.681 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066853 | 0.066853 | 0.066853 | 0.0 | 0.58 Output | 3.752e-05 | 3.752e-05 | 3.752e-05 | 0.0 | 0.00 Modify | 0.073982 | 0.073982 | 0.073982 | 0.0 | 0.64 Other | | 0.02065 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7944e+06 ave 2.7944e+06 max 2.7944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794400 Ave neighs/atom = 1397.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151162703328, Press = 68.1694396577698 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1207000 -64993.969 -64993.969 -65058.183 -65058.183 248.5123 248.5123 51899.1 51899.1 10988.9 10988.9 1208000 -64994.433 -64994.433 -65058.89 -65058.89 249.45402 249.45402 51887.339 51887.339 14636.535 14636.535 Loop time of 11.4916 on 1 procs for 1000 steps with 2000 atoms Performance: 7.519 ns/day, 3.192 hours/ns, 87.020 timesteps/s, 174.041 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.332 | 11.332 | 11.332 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066098 | 0.066098 | 0.066098 | 0.0 | 0.58 Output | 3.9104e-05 | 3.9104e-05 | 3.9104e-05 | 0.0 | 0.00 Modify | 0.073643 | 0.073643 | 0.073643 | 0.0 | 0.64 Other | | 0.02008 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79446e+06 ave 2.79446e+06 max 2.79446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794460 Ave neighs/atom = 1397.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151067216122, Press = 70.7481736572417 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1208000 -64994.433 -64994.433 -65058.89 -65058.89 249.45402 249.45402 51887.339 51887.339 14636.535 14636.535 1209000 -64989.244 -64989.244 -65057.406 -65057.406 263.79353 263.79353 51899.516 51899.516 11135.741 11135.741 Loop time of 11.1183 on 1 procs for 1000 steps with 2000 atoms Performance: 7.771 ns/day, 3.088 hours/ns, 89.942 timesteps/s, 179.884 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063133 | 0.063133 | 0.063133 | 0.0 | 0.57 Output | 4.6157e-05 | 4.6157e-05 | 4.6157e-05 | 0.0 | 0.00 Modify | 0.071352 | 0.071352 | 0.071352 | 0.0 | 0.64 Other | | 0.01945 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7951e+06 ave 2.7951e+06 max 2.7951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795098 Ave neighs/atom = 1397.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151377969291, Press = 71.0385631261747 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1209000 -64989.244 -64989.244 -65057.406 -65057.406 263.79353 263.79353 51899.516 51899.516 11135.741 11135.741 1210000 -64992.471 -64992.471 -65058.751 -65058.751 256.51274 256.51274 51897.092 51897.092 11505.451 11505.451 Loop time of 11.4398 on 1 procs for 1000 steps with 2000 atoms Performance: 7.553 ns/day, 3.178 hours/ns, 87.414 timesteps/s, 174.828 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.28 | 11.28 | 11.28 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065895 | 0.065895 | 0.065895 | 0.0 | 0.58 Output | 3.8692e-05 | 3.8692e-05 | 3.8692e-05 | 0.0 | 0.00 Modify | 0.07339 | 0.07339 | 0.07339 | 0.0 | 0.64 Other | | 0.02023 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79472e+06 ave 2.79472e+06 max 2.79472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794720 Ave neighs/atom = 1397.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15132099664, Press = 72.3035669265043 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1210000 -64992.471 -64992.471 -65058.751 -65058.751 256.51274 256.51274 51897.092 51897.092 11505.451 11505.451 1211000 -64991.237 -64991.237 -65057.075 -65057.075 254.80186 254.80186 51906.549 51906.549 8914.8619 8914.8619 Loop time of 11.6038 on 1 procs for 1000 steps with 2000 atoms Performance: 7.446 ns/day, 3.223 hours/ns, 86.179 timesteps/s, 172.358 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.441 | 11.441 | 11.441 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066784 | 0.066784 | 0.066784 | 0.0 | 0.58 Output | 6.8298e-05 | 6.8298e-05 | 6.8298e-05 | 0.0 | 0.00 Modify | 0.074953 | 0.074953 | 0.074953 | 0.0 | 0.65 Other | | 0.02083 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79453e+06 ave 2.79453e+06 max 2.79453e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794528 Ave neighs/atom = 1397.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151492329662, Press = 72.2666245736106 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1211000 -64991.237 -64991.237 -65057.075 -65057.075 254.80186 254.80186 51906.549 51906.549 8914.8619 8914.8619 1212000 -64991.09 -64991.09 -65057.227 -65057.227 255.95724 255.95724 51937.046 51937.046 -672.60485 -672.60485 Loop time of 11.1456 on 1 procs for 1000 steps with 2000 atoms Performance: 7.752 ns/day, 3.096 hours/ns, 89.722 timesteps/s, 179.443 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064045 | 0.064045 | 0.064045 | 0.0 | 0.57 Output | 3.6949e-05 | 3.6949e-05 | 3.6949e-05 | 0.0 | 0.00 Modify | 0.071412 | 0.071412 | 0.071412 | 0.0 | 0.64 Other | | 0.01991 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79425e+06 ave 2.79425e+06 max 2.79425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794252 Ave neighs/atom = 1397.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15112996528, Press = 72.2686498278491 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1212000 -64991.09 -64991.09 -65057.227 -65057.227 255.95724 255.95724 51937.046 51937.046 -672.60485 -672.60485 1213000 -64989.656 -64989.656 -65055.203 -65055.203 253.67401 253.67401 51954.305 51954.305 -5836.1616 -5836.1616 Loop time of 11.1421 on 1 procs for 1000 steps with 2000 atoms Performance: 7.754 ns/day, 3.095 hours/ns, 89.750 timesteps/s, 179.500 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061117 | 0.061117 | 0.061117 | 0.0 | 0.55 Output | 3.9794e-05 | 3.9794e-05 | 3.9794e-05 | 0.0 | 0.00 Modify | 0.070195 | 0.070195 | 0.070195 | 0.0 | 0.63 Other | | 0.0185 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79266e+06 ave 2.79266e+06 max 2.79266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792662 Ave neighs/atom = 1396.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150853373297, Press = 71.1936125660646 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1213000 -64989.656 -64989.656 -65055.203 -65055.203 253.67401 253.67401 51954.305 51954.305 -5836.1616 -5836.1616 1214000 -64989.934 -64989.934 -65055.729 -65055.729 254.6338 254.6338 51997.344 51997.344 -19457.647 -19457.647 Loop time of 11.457 on 1 procs for 1000 steps with 2000 atoms Performance: 7.541 ns/day, 3.182 hours/ns, 87.283 timesteps/s, 174.566 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064278 | 0.064278 | 0.064278 | 0.0 | 0.56 Output | 3.5035e-05 | 3.5035e-05 | 3.5035e-05 | 0.0 | 0.00 Modify | 0.072589 | 0.072589 | 0.072589 | 0.0 | 0.63 Other | | 0.01945 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79193e+06 ave 2.79193e+06 max 2.79193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791934 Ave neighs/atom = 1395.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150610609804, Press = 68.966882704294 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1214000 -64989.934 -64989.934 -65055.729 -65055.729 254.6338 254.6338 51997.344 51997.344 -19457.647 -19457.647 1215000 -64989.225 -64989.225 -65056.524 -65056.524 260.45339 260.45339 52010.199 52010.199 -23353.695 -23353.695 Loop time of 11.0973 on 1 procs for 1000 steps with 2000 atoms Performance: 7.786 ns/day, 3.083 hours/ns, 90.112 timesteps/s, 180.224 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063147 | 0.063147 | 0.063147 | 0.0 | 0.57 Output | 3.7229e-05 | 3.7229e-05 | 3.7229e-05 | 0.0 | 0.00 Modify | 0.070986 | 0.070986 | 0.070986 | 0.0 | 0.64 Other | | 0.01967 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16523 ave 16523 max 16523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78981e+06 ave 2.78981e+06 max 2.78981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789806 Ave neighs/atom = 1394.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151070265615, Press = 69.2762662849083 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1215000 -64989.225 -64989.225 -65056.524 -65056.524 260.45339 260.45339 52010.199 52010.199 -23353.695 -23353.695 1216000 -64993.022 -64993.022 -65057.902 -65057.902 251.0924 251.0924 51955.522 51955.522 -6834.3492 -6834.3492 Loop time of 11.3757 on 1 procs for 1000 steps with 2000 atoms Performance: 7.595 ns/day, 3.160 hours/ns, 87.906 timesteps/s, 175.813 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.214 | 11.214 | 11.214 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067 | 0.067 | 0.067 | 0.0 | 0.59 Output | 6.2597e-05 | 6.2597e-05 | 6.2597e-05 | 0.0 | 0.00 Modify | 0.073299 | 0.073299 | 0.073299 | 0.0 | 0.64 Other | | 0.02095 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7891e+06 ave 2.7891e+06 max 2.7891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789098 Ave neighs/atom = 1394.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151294007211, Press = 67.5075704419929 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1216000 -64993.022 -64993.022 -65057.902 -65057.902 251.0924 251.0924 51955.522 51955.522 -6834.3492 -6834.3492 1217000 -64992.409 -64992.409 -65058.43 -65058.43 255.50605 255.50605 51961.771 51961.771 -8787.3878 -8787.3878 Loop time of 11.5844 on 1 procs for 1000 steps with 2000 atoms Performance: 7.458 ns/day, 3.218 hours/ns, 86.323 timesteps/s, 172.646 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.42 | 11.42 | 11.42 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068184 | 0.068184 | 0.068184 | 0.0 | 0.59 Output | 3.8381e-05 | 3.8381e-05 | 3.8381e-05 | 0.0 | 0.00 Modify | 0.074867 | 0.074867 | 0.074867 | 0.0 | 0.65 Other | | 0.02109 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79195e+06 ave 2.79195e+06 max 2.79195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791952 Ave neighs/atom = 1395.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151314247968, Press = 66.0246611364419 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1217000 -64992.409 -64992.409 -65058.43 -65058.43 255.50605 255.50605 51961.771 51961.771 -8787.3878 -8787.3878 1218000 -64994.281 -64994.281 -65058.379 -65058.379 248.06808 248.06808 51943.775 51943.775 -3223.0356 -3223.0356 Loop time of 11.2067 on 1 procs for 1000 steps with 2000 atoms Performance: 7.710 ns/day, 3.113 hours/ns, 89.233 timesteps/s, 178.465 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062715 | 0.062715 | 0.062715 | 0.0 | 0.56 Output | 3.7079e-05 | 3.7079e-05 | 3.7079e-05 | 0.0 | 0.00 Modify | 0.07104 | 0.07104 | 0.07104 | 0.0 | 0.63 Other | | 0.01903 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79155e+06 ave 2.79155e+06 max 2.79155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791546 Ave neighs/atom = 1395.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151169826554, Press = 66.4937836773983 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1218000 -64994.281 -64994.281 -65058.379 -65058.379 248.06808 248.06808 51943.775 51943.775 -3223.0356 -3223.0356 1219000 -64992.586 -64992.586 -65057.96 -65057.96 253.00415 253.00415 51936.178 51936.178 -663.75593 -663.75593 Loop time of 11.303 on 1 procs for 1000 steps with 2000 atoms Performance: 7.644 ns/day, 3.140 hours/ns, 88.472 timesteps/s, 176.944 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.139 | 11.139 | 11.139 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069016 | 0.069016 | 0.069016 | 0.0 | 0.61 Output | 3.8993e-05 | 3.8993e-05 | 3.8993e-05 | 0.0 | 0.00 Modify | 0.073377 | 0.073377 | 0.073377 | 0.0 | 0.65 Other | | 0.02179 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79241e+06 ave 2.79241e+06 max 2.79241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792406 Ave neighs/atom = 1396.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150886995987, Press = 66.9519773838953 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1219000 -64992.586 -64992.586 -65057.96 -65057.96 253.00415 253.00415 51936.178 51936.178 -663.75593 -663.75593 1220000 -64993.344 -64993.344 -65058.069 -65058.069 250.49272 250.49272 51917.987 51917.987 5246.8628 5246.8628 Loop time of 11.3304 on 1 procs for 1000 steps with 2000 atoms Performance: 7.625 ns/day, 3.147 hours/ns, 88.258 timesteps/s, 176.516 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.172 | 11.172 | 11.172 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06597 | 0.06597 | 0.06597 | 0.0 | 0.58 Output | 3.8962e-05 | 3.8962e-05 | 3.8962e-05 | 0.0 | 0.00 Modify | 0.07229 | 0.07229 | 0.07229 | 0.0 | 0.64 Other | | 0.02014 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79292e+06 ave 2.79292e+06 max 2.79292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792916 Ave neighs/atom = 1396.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151018076291, Press = 66.1362296756941 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1220000 -64993.344 -64993.344 -65058.069 -65058.069 250.49272 250.49272 51917.987 51917.987 5246.8628 5246.8628 1221000 -64991.701 -64991.701 -65058.743 -65058.743 259.45644 259.45644 51914.567 51914.567 6022.0445 6022.0445 Loop time of 11.2489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.681 ns/day, 3.125 hours/ns, 88.897 timesteps/s, 177.794 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.089 | 11.089 | 11.089 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066844 | 0.066844 | 0.066844 | 0.0 | 0.59 Output | 5.5434e-05 | 5.5434e-05 | 5.5434e-05 | 0.0 | 0.00 Modify | 0.072324 | 0.072324 | 0.072324 | 0.0 | 0.64 Other | | 0.02105 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79379e+06 ave 2.79379e+06 max 2.79379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793786 Ave neighs/atom = 1396.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150918591051, Press = 64.1553405310878 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1221000 -64991.701 -64991.701 -65058.743 -65058.743 259.45644 259.45644 51914.567 51914.567 6022.0445 6022.0445 1222000 -64990.849 -64990.849 -65056.786 -65056.786 255.18355 255.18355 51884.947 51884.947 15712.44 15712.44 Loop time of 11.1039 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.084 hours/ns, 90.058 timesteps/s, 180.116 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.953 | 10.953 | 10.953 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061935 | 0.061935 | 0.061935 | 0.0 | 0.56 Output | 3.6248e-05 | 3.6248e-05 | 3.6248e-05 | 0.0 | 0.00 Modify | 0.070291 | 0.070291 | 0.070291 | 0.0 | 0.63 Other | | 0.01913 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79384e+06 ave 2.79384e+06 max 2.79384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793844 Ave neighs/atom = 1396.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151391345256, Press = 66.2092347473474 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1222000 -64990.849 -64990.849 -65056.786 -65056.786 255.18355 255.18355 51884.947 51884.947 15712.44 15712.44 1223000 -64993.001 -64993.001 -65059.065 -65059.065 255.67476 255.67476 51921.23 51921.23 3891.8639 3891.8639 Loop time of 11.1656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.738 ns/day, 3.102 hours/ns, 89.561 timesteps/s, 179.122 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.011 | 11.011 | 11.011 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063333 | 0.063333 | 0.063333 | 0.0 | 0.57 Output | 3.8933e-05 | 3.8933e-05 | 3.8933e-05 | 0.0 | 0.00 Modify | 0.071518 | 0.071518 | 0.071518 | 0.0 | 0.64 Other | | 0.01943 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7953e+06 ave 2.7953e+06 max 2.7953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795302 Ave neighs/atom = 1397.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151132766709, Press = 63.8011861189227 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1223000 -64993.001 -64993.001 -65059.065 -65059.065 255.67476 255.67476 51921.23 51921.23 3891.8639 3891.8639 1224000 -64990.497 -64990.497 -65055.197 -65055.197 250.39706 250.39706 51888.855 51888.855 14768.752 14768.752 Loop time of 11.2065 on 1 procs for 1000 steps with 2000 atoms Performance: 7.710 ns/day, 3.113 hours/ns, 89.234 timesteps/s, 178.467 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.052 | 11.052 | 11.052 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06384 | 0.06384 | 0.06384 | 0.0 | 0.57 Output | 3.9835e-05 | 3.9835e-05 | 3.9835e-05 | 0.0 | 0.00 Modify | 0.071362 | 0.071362 | 0.071362 | 0.0 | 0.64 Other | | 0.01967 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7935e+06 ave 2.7935e+06 max 2.7935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793502 Ave neighs/atom = 1396.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151009306824, Press = 61.539950182004 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1224000 -64990.497 -64990.497 -65055.197 -65055.197 250.39706 250.39706 51888.855 51888.855 14768.752 14768.752 1225000 -64992.897 -64992.897 -65058.076 -65058.076 252.2487 252.2487 51918.793 51918.793 4819.2643 4819.2643 Loop time of 11.3054 on 1 procs for 1000 steps with 2000 atoms Performance: 7.642 ns/day, 3.140 hours/ns, 88.453 timesteps/s, 176.906 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.147 | 11.147 | 11.147 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065366 | 0.065366 | 0.065366 | 0.0 | 0.58 Output | 4.4394e-05 | 4.4394e-05 | 4.4394e-05 | 0.0 | 0.00 Modify | 0.072315 | 0.072315 | 0.072315 | 0.0 | 0.64 Other | | 0.02031 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79518e+06 ave 2.79518e+06 max 2.79518e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795178 Ave neighs/atom = 1397.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151348521946, Press = 61.6305340460971 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1225000 -64992.897 -64992.897 -65058.076 -65058.076 252.2487 252.2487 51918.793 51918.793 4819.2643 4819.2643 1226000 -64990.958 -64990.958 -65056.968 -65056.968 255.46586 255.46586 51925.789 51925.789 2753.9694 2753.9694 Loop time of 11.2719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.665 ns/day, 3.131 hours/ns, 88.716 timesteps/s, 177.432 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065389 | 0.065389 | 0.065389 | 0.0 | 0.58 Output | 3.8522e-05 | 3.8522e-05 | 3.8522e-05 | 0.0 | 0.00 Modify | 0.071688 | 0.071688 | 0.071688 | 0.0 | 0.64 Other | | 0.02013 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7936e+06 ave 2.7936e+06 max 2.7936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793598 Ave neighs/atom = 1396.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151486416434, Press = 61.1504477119026 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1226000 -64990.958 -64990.958 -65056.968 -65056.968 255.46586 255.46586 51925.789 51925.789 2753.9694 2753.9694 1227000 -64992.406 -64992.406 -65057.303 -65057.303 251.15824 251.15824 51939.345 51939.345 -1744.7957 -1744.7957 Loop time of 11.0949 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.131 timesteps/s, 180.263 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061816 | 0.061816 | 0.061816 | 0.0 | 0.56 Output | 5.4111e-05 | 5.4111e-05 | 5.4111e-05 | 0.0 | 0.00 Modify | 0.070349 | 0.070349 | 0.070349 | 0.0 | 0.63 Other | | 0.01893 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79364e+06 ave 2.79364e+06 max 2.79364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793638 Ave neighs/atom = 1396.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151534118329, Press = 62.918827007173 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1227000 -64992.406 -64992.406 -65057.303 -65057.303 251.15824 251.15824 51939.345 51939.345 -1744.7957 -1744.7957 1228000 -64993.429 -64993.429 -65058.755 -65058.755 252.81977 252.81977 51966.519 51966.519 -10316.921 -10316.921 Loop time of 11.0923 on 1 procs for 1000 steps with 2000 atoms Performance: 7.789 ns/day, 3.081 hours/ns, 90.152 timesteps/s, 180.305 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061083 | 0.061083 | 0.061083 | 0.0 | 0.55 Output | 4.7729e-05 | 4.7729e-05 | 4.7729e-05 | 0.0 | 0.00 Modify | 0.070076 | 0.070076 | 0.070076 | 0.0 | 0.63 Other | | 0.01855 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79281e+06 ave 2.79281e+06 max 2.79281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792808 Ave neighs/atom = 1396.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151271265505, Press = 63.8288939816774 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1228000 -64993.429 -64993.429 -65058.755 -65058.755 252.81977 252.81977 51966.519 51966.519 -10316.921 -10316.921 1229000 -64994.454 -64994.454 -65060.15 -65060.15 254.24783 254.24783 51940.585 51940.585 -2376.6633 -2376.6633 Loop time of 10.9617 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.227 timesteps/s, 182.454 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05445 | 0.05445 | 0.05445 | 0.0 | 0.50 Output | 3.6939e-05 | 3.6939e-05 | 3.6939e-05 | 0.0 | 0.00 Modify | 0.061629 | 0.061629 | 0.061629 | 0.0 | 0.56 Other | | 0.01389 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79098e+06 ave 2.79098e+06 max 2.79098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790980 Ave neighs/atom = 1395.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151438981111, Press = 66.1125565141295 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1229000 -64994.454 -64994.454 -65060.15 -65060.15 254.24783 254.24783 51940.585 51940.585 -2376.6633 -2376.6633 1230000 -64991.127 -64991.127 -65056.489 -65056.489 252.95787 252.95787 51948.628 51948.628 -4130.1108 -4130.1108 Loop time of 10.9573 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.263 timesteps/s, 182.526 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053451 | 0.053451 | 0.053451 | 0.0 | 0.49 Output | 3.2401e-05 | 3.2401e-05 | 3.2401e-05 | 0.0 | 0.00 Modify | 0.060427 | 0.060427 | 0.060427 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792464 Ave neighs/atom = 1396.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151470171264, Press = 68.9068927322622 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1230000 -64991.127 -64991.127 -65056.489 -65056.489 252.95787 252.95787 51948.628 51948.628 -4130.1108 -4130.1108 1231000 -64991.18 -64991.18 -65057.021 -65057.021 254.81126 254.81126 51982.303 51982.303 -14890.263 -14890.263 Loop time of 11.6049 on 1 procs for 1000 steps with 2000 atoms Performance: 7.445 ns/day, 3.224 hours/ns, 86.170 timesteps/s, 172.340 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.467 | 11.467 | 11.467 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059035 | 0.059035 | 0.059035 | 0.0 | 0.51 Output | 3.4956e-05 | 3.4956e-05 | 3.4956e-05 | 0.0 | 0.00 Modify | 0.065086 | 0.065086 | 0.065086 | 0.0 | 0.56 Other | | 0.01399 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791922 Ave neighs/atom = 1395.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151140015152, Press = 69.8959689347489 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1231000 -64991.18 -64991.18 -65057.021 -65057.021 254.81126 254.81126 51982.303 51982.303 -14890.263 -14890.263 1232000 -64992.041 -64992.041 -65057.722 -65057.722 254.19177 254.19177 51939.314 51939.314 -1584.4639 -1584.4639 Loop time of 10.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.204 timesteps/s, 182.408 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053583 | 0.053583 | 0.053583 | 0.0 | 0.49 Output | 6.7386e-05 | 6.7386e-05 | 6.7386e-05 | 0.0 | 0.00 Modify | 0.060756 | 0.060756 | 0.060756 | 0.0 | 0.55 Other | | 0.01325 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79041e+06 ave 2.79041e+06 max 2.79041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790412 Ave neighs/atom = 1395.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150976604342, Press = 69.8283777873193 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1232000 -64992.041 -64992.041 -65057.722 -65057.722 254.19177 254.19177 51939.314 51939.314 -1584.4639 -1584.4639 1233000 -64991.331 -64991.331 -65056.545 -65056.545 252.38248 252.38248 51924.739 51924.739 3169.6976 3169.6976 Loop time of 10.9656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.194 timesteps/s, 182.389 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053247 | 0.053247 | 0.053247 | 0.0 | 0.49 Output | 2.9615e-05 | 2.9615e-05 | 2.9615e-05 | 0.0 | 0.00 Modify | 0.060511 | 0.060511 | 0.060511 | 0.0 | 0.55 Other | | 0.01267 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79256e+06 ave 2.79256e+06 max 2.79256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792564 Ave neighs/atom = 1396.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151012763654, Press = 69.9578145389102 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1233000 -64991.331 -64991.331 -65056.545 -65056.545 252.38248 252.38248 51924.739 51924.739 3169.6976 3169.6976 1234000 -64991.442 -64991.442 -65056.21 -65056.21 250.66186 250.66186 51923.604 51923.604 3466.0151 3466.0151 Loop time of 11.0011 on 1 procs for 1000 steps with 2000 atoms Performance: 7.854 ns/day, 3.056 hours/ns, 90.900 timesteps/s, 181.800 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059545 | 0.059545 | 0.059545 | 0.0 | 0.54 Output | 3.0758e-05 | 3.0758e-05 | 3.0758e-05 | 0.0 | 0.00 Modify | 0.061536 | 0.061536 | 0.061536 | 0.0 | 0.56 Other | | 0.01639 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793316 Ave neighs/atom = 1396.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151167899353, Press = 68.9818707523291 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1234000 -64991.442 -64991.442 -65056.21 -65056.21 250.66186 250.66186 51923.604 51923.604 3466.0151 3466.0151 1235000 -64989.325 -64989.325 -65055.488 -65055.488 256.05668 256.05668 51896.14 51896.14 12497.989 12497.989 Loop time of 11.0619 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.400 timesteps/s, 180.801 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07195 | 0.07195 | 0.07195 | 0.0 | 0.65 Output | 3.1178e-05 | 3.1178e-05 | 3.1178e-05 | 0.0 | 0.00 Modify | 0.063088 | 0.063088 | 0.063088 | 0.0 | 0.57 Other | | 0.02388 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79315e+06 ave 2.79315e+06 max 2.79315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793146 Ave neighs/atom = 1396.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151308322578, Press = 66.8709925249376 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1235000 -64989.325 -64989.325 -65055.488 -65055.488 256.05668 256.05668 51896.14 51896.14 12497.989 12497.989 1236000 -64992.09 -64992.09 -65057.826 -65057.826 254.4031 254.4031 51902.939 51902.939 9717.9209 9717.9209 Loop time of 11.042 on 1 procs for 1000 steps with 2000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.564 timesteps/s, 181.127 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065821 | 0.065821 | 0.065821 | 0.0 | 0.60 Output | 6.1526e-05 | 6.1526e-05 | 6.1526e-05 | 0.0 | 0.00 Modify | 0.06239 | 0.06239 | 0.06239 | 0.0 | 0.57 Other | | 0.02045 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79461e+06 ave 2.79461e+06 max 2.79461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794612 Ave neighs/atom = 1397.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151398708978, Press = 68.3613349890251 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1236000 -64992.09 -64992.09 -65057.826 -65057.826 254.4031 254.4031 51902.939 51902.939 9717.9209 9717.9209 1237000 -64992.543 -64992.543 -65057.997 -65057.997 253.31388 253.31388 51911.762 51911.762 7165.3884 7165.3884 Loop time of 11.1397 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.094 hours/ns, 89.769 timesteps/s, 179.537 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.965 | 10.965 | 10.965 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080747 | 0.080747 | 0.080747 | 0.0 | 0.72 Output | 0.00035085 | 0.00035085 | 0.00035085 | 0.0 | 0.00 Modify | 0.064791 | 0.064791 | 0.064791 | 0.0 | 0.58 Other | | 0.02913 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79435e+06 ave 2.79435e+06 max 2.79435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794346 Ave neighs/atom = 1397.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151145429302, Press = 66.4172894166942 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1237000 -64992.543 -64992.543 -65057.997 -65057.997 253.31388 253.31388 51911.762 51911.762 7165.3884 7165.3884 1238000 -64990.055 -64990.055 -65056.934 -65056.934 258.82792 258.82792 51911.249 51911.249 7422.068 7422.068 Loop time of 11.1011 on 1 procs for 1000 steps with 2000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.081 timesteps/s, 180.162 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.936 | 10.936 | 10.936 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074617 | 0.074617 | 0.074617 | 0.0 | 0.67 Output | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 Modify | 0.063783 | 0.063783 | 0.063783 | 0.0 | 0.57 Other | | 0.02617 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79405e+06 ave 2.79405e+06 max 2.79405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794054 Ave neighs/atom = 1397.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150956035318, Press = 67.7018666952648 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1238000 -64990.055 -64990.055 -65056.934 -65056.934 258.82792 258.82792 51911.249 51911.249 7422.068 7422.068 1239000 -64989.474 -64989.474 -65056.534 -65056.534 259.52963 259.52963 51918.817 51918.817 5161.3498 5161.3498 Loop time of 10.9854 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.051 hours/ns, 91.030 timesteps/s, 182.060 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053442 | 0.053442 | 0.053442 | 0.0 | 0.49 Output | 5.1586e-05 | 5.1586e-05 | 5.1586e-05 | 0.0 | 0.00 Modify | 0.061105 | 0.061105 | 0.061105 | 0.0 | 0.56 Other | | 0.01192 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79381e+06 ave 2.79381e+06 max 2.79381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793814 Ave neighs/atom = 1396.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150938795369, Press = 68.8625584995679 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1239000 -64989.474 -64989.474 -65056.534 -65056.534 259.52963 259.52963 51918.817 51918.817 5161.3498 5161.3498 1240000 -64992.56 -64992.56 -65055.869 -65055.869 245.01124 245.01124 51932.719 51932.719 763.96615 763.96615 Loop time of 10.9771 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.099 timesteps/s, 182.198 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053665 | 0.053665 | 0.053665 | 0.0 | 0.49 Output | 3.1119e-05 | 3.1119e-05 | 3.1119e-05 | 0.0 | 0.00 Modify | 0.060995 | 0.060995 | 0.060995 | 0.0 | 0.56 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79352e+06 ave 2.79352e+06 max 2.79352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793516 Ave neighs/atom = 1396.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151156814132, Press = 68.5929333240551 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1240000 -64992.56 -64992.56 -65055.869 -65055.869 245.01124 245.01124 51932.719 51932.719 763.96615 763.96615 1241000 -64991.9 -64991.9 -65057.235 -65057.235 252.85348 252.85348 51961.532 51961.532 -8465.0633 -8465.0633 Loop time of 10.9885 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.004 timesteps/s, 182.009 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053209 | 0.053209 | 0.053209 | 0.0 | 0.48 Output | 4.4373e-05 | 4.4373e-05 | 4.4373e-05 | 0.0 | 0.00 Modify | 0.0609 | 0.0609 | 0.0609 | 0.0 | 0.55 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79288e+06 ave 2.79288e+06 max 2.79288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792878 Ave neighs/atom = 1396.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151386632181, Press = 68.492659037956 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1241000 -64991.9 -64991.9 -65057.235 -65057.235 252.85348 252.85348 51961.532 51961.532 -8465.0633 -8465.0633 1242000 -64993.766 -64993.766 -65058.914 -65058.914 252.12815 252.12815 51997.197 51997.197 -19710.052 -19710.052 Loop time of 10.9939 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.960 timesteps/s, 181.919 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053452 | 0.053452 | 0.053452 | 0.0 | 0.49 Output | 3.0377e-05 | 3.0377e-05 | 3.0377e-05 | 0.0 | 0.00 Modify | 0.060568 | 0.060568 | 0.060568 | 0.0 | 0.55 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79136e+06 ave 2.79136e+06 max 2.79136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791356 Ave neighs/atom = 1395.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151744189075, Press = 69.0004410882047 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1242000 -64993.766 -64993.766 -65058.914 -65058.914 252.12815 252.12815 51997.197 51997.197 -19710.052 -19710.052 1243000 -64991.582 -64991.582 -65056.697 -65056.697 252.00124 252.00124 51990.474 51990.474 -17426.712 -17426.712 Loop time of 10.9531 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.298 timesteps/s, 182.596 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052879 | 0.052879 | 0.052879 | 0.0 | 0.48 Output | 6.2808e-05 | 6.2808e-05 | 6.2808e-05 | 0.0 | 0.00 Modify | 0.060377 | 0.060377 | 0.060377 | 0.0 | 0.55 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16509 ave 16509 max 16509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78979e+06 ave 2.78979e+06 max 2.78979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789794 Ave neighs/atom = 1394.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15140281617, Press = 69.0999249472956 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1243000 -64991.582 -64991.582 -65056.697 -65056.697 252.00124 252.00124 51990.474 51990.474 -17426.712 -17426.712 1244000 -64990.714 -64990.714 -65056.598 -65056.598 254.97922 254.97922 51978.11 51978.11 -13513.072 -13513.072 Loop time of 10.9576 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.261 timesteps/s, 182.522 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052755 | 0.052755 | 0.052755 | 0.0 | 0.48 Output | 3.1699e-05 | 3.1699e-05 | 3.1699e-05 | 0.0 | 0.00 Modify | 0.06028 | 0.06028 | 0.06028 | 0.0 | 0.55 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79014e+06 ave 2.79014e+06 max 2.79014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790136 Ave neighs/atom = 1395.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151658160647, Press = 68.3389122311519 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1244000 -64990.714 -64990.714 -65056.598 -65056.598 254.97922 254.97922 51978.11 51978.11 -13513.072 -13513.072 1245000 -64990.844 -64990.844 -65055.045 -65055.045 248.46312 248.46312 51977.149 51977.149 -12892.457 -12892.457 Loop time of 10.9482 on 1 procs for 1000 steps with 2000 atoms Performance: 7.892 ns/day, 3.041 hours/ns, 91.339 timesteps/s, 182.678 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.823 | 10.823 | 10.823 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053065 | 0.053065 | 0.053065 | 0.0 | 0.48 Output | 2.9134e-05 | 2.9134e-05 | 2.9134e-05 | 0.0 | 0.00 Modify | 0.060351 | 0.060351 | 0.060351 | 0.0 | 0.55 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79085e+06 ave 2.79085e+06 max 2.79085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790852 Ave neighs/atom = 1395.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151504695508, Press = 64.9533538238824 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1245000 -64990.844 -64990.844 -65055.045 -65055.045 248.46312 248.46312 51977.149 51977.149 -12892.457 -12892.457 1246000 -64989.435 -64989.435 -65055.568 -65055.568 255.94494 255.94494 51943.164 51943.164 -2418.9915 -2418.9915 Loop time of 10.9552 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.281 timesteps/s, 182.562 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053295 | 0.053295 | 0.053295 | 0.0 | 0.49 Output | 3.0056e-05 | 3.0056e-05 | 3.0056e-05 | 0.0 | 0.00 Modify | 0.060357 | 0.060357 | 0.060357 | 0.0 | 0.55 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79086e+06 ave 2.79086e+06 max 2.79086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790856 Ave neighs/atom = 1395.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151224395423, Press = 63.1384999931169 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1246000 -64989.435 -64989.435 -65055.568 -65055.568 255.94494 255.94494 51943.164 51943.164 -2418.9915 -2418.9915 1247000 -64996.153 -64996.153 -65059.468 -65059.468 245.03523 245.03523 51944.879 51944.879 -3644.6929 -3644.6929 Loop time of 10.9614 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.229 timesteps/s, 182.459 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053551 | 0.053551 | 0.053551 | 0.0 | 0.49 Output | 3.1219e-05 | 3.1219e-05 | 3.1219e-05 | 0.0 | 0.00 Modify | 0.060512 | 0.060512 | 0.060512 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79256e+06 ave 2.79256e+06 max 2.79256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792562 Ave neighs/atom = 1396.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15083071729, Press = 61.4147481804195 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1247000 -64996.153 -64996.153 -65059.468 -65059.468 245.03523 245.03523 51944.879 51944.879 -3644.6929 -3644.6929 1248000 -64994.427 -64994.427 -65058.304 -65058.304 247.21075 247.21075 51933.463 51933.463 355.49728 355.49728 Loop time of 10.9535 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.295 timesteps/s, 182.591 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053103 | 0.053103 | 0.053103 | 0.0 | 0.48 Output | 3.1369e-05 | 3.1369e-05 | 3.1369e-05 | 0.0 | 0.00 Modify | 0.06029 | 0.06029 | 0.06029 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792330 Ave neighs/atom = 1396.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150735937035, Press = 63.2284104706688 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1248000 -64994.427 -64994.427 -65058.304 -65058.304 247.21075 247.21075 51933.463 51933.463 355.49728 355.49728 1249000 -64993.414 -64993.414 -65056.931 -65056.931 245.81556 245.81556 51913.239 51913.239 6804.1062 6804.1062 Loop time of 10.9594 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.246 timesteps/s, 182.492 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053255 | 0.053255 | 0.053255 | 0.0 | 0.49 Output | 3.209e-05 | 3.209e-05 | 3.209e-05 | 0.0 | 0.00 Modify | 0.06038 | 0.06038 | 0.06038 | 0.0 | 0.55 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79287e+06 ave 2.79287e+06 max 2.79287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792866 Ave neighs/atom = 1396.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150553642982, Press = 63.9072331811903 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1249000 -64993.414 -64993.414 -65056.931 -65056.931 245.81556 245.81556 51913.239 51913.239 6804.1062 6804.1062 1250000 -64989.947 -64989.947 -65056.546 -65056.546 257.74495 257.74495 51884.599 51884.599 15967.516 15967.516 Loop time of 10.971 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.047 hours/ns, 91.150 timesteps/s, 182.299 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052983 | 0.052983 | 0.052983 | 0.0 | 0.48 Output | 3.202e-05 | 3.202e-05 | 3.202e-05 | 0.0 | 0.00 Modify | 0.060573 | 0.060573 | 0.060573 | 0.0 | 0.55 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79399e+06 ave 2.79399e+06 max 2.79399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793994 Ave neighs/atom = 1396.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150325450496, Press = 66.7249159356461 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1250000 -64989.947 -64989.947 -65056.546 -65056.546 257.74495 257.74495 51884.599 51884.599 15967.516 15967.516 1251000 -64992.437 -64992.437 -65058.16 -65058.16 254.35311 254.35311 51864.762 51864.762 21671.741 21671.741 Loop time of 11.0685 on 1 procs for 1000 steps with 2000 atoms Performance: 7.806 ns/day, 3.075 hours/ns, 90.347 timesteps/s, 180.694 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054484 | 0.054484 | 0.054484 | 0.0 | 0.49 Output | 3.6298e-05 | 3.6298e-05 | 3.6298e-05 | 0.0 | 0.00 Modify | 0.062285 | 0.062285 | 0.062285 | 0.0 | 0.56 Other | | 0.01226 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79525e+06 ave 2.79525e+06 max 2.79525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795246 Ave neighs/atom = 1397.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150202420791, Press = 69.7156668628281 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1251000 -64992.437 -64992.437 -65058.16 -65058.16 254.35311 254.35311 51864.762 51864.762 21671.741 21671.741 1252000 -64995.049 -64995.049 -65059.281 -65059.281 248.58489 248.58489 51927.151 51927.151 2231.3731 2231.3731 Loop time of 10.966 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.191 timesteps/s, 182.382 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053093 | 0.053093 | 0.053093 | 0.0 | 0.48 Output | 3.192e-05 | 3.192e-05 | 3.192e-05 | 0.0 | 0.00 Modify | 0.06048 | 0.06048 | 0.06048 | 0.0 | 0.55 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79616e+06 ave 2.79616e+06 max 2.79616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796158 Ave neighs/atom = 1398.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149973704057, Press = 68.8829837507624 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1252000 -64995.049 -64995.049 -65059.281 -65059.281 248.58489 248.58489 51927.151 51927.151 2231.3731 2231.3731 1253000 -64991.996 -64991.996 -65056.673 -65056.673 250.30713 250.30713 51925.298 51925.298 2996.5889 2996.5889 Loop time of 10.9534 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.296 timesteps/s, 182.592 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053302 | 0.053302 | 0.053302 | 0.0 | 0.49 Output | 2.9635e-05 | 2.9635e-05 | 2.9635e-05 | 0.0 | 0.00 Modify | 0.060225 | 0.060225 | 0.060225 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79328e+06 ave 2.79328e+06 max 2.79328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793276 Ave neighs/atom = 1396.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15020559538, Press = 68.907714104574 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1253000 -64991.996 -64991.996 -65056.673 -65056.673 250.30713 250.30713 51925.298 51925.298 2996.5889 2996.5889 1254000 -64991.213 -64991.213 -65055.689 -65055.689 249.52908 249.52908 51924.732 51924.732 3390.2163 3390.2163 Loop time of 10.9703 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.155 timesteps/s, 182.310 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05294 | 0.05294 | 0.05294 | 0.0 | 0.48 Output | 9.5118e-05 | 9.5118e-05 | 9.5118e-05 | 0.0 | 0.00 Modify | 0.060414 | 0.060414 | 0.060414 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79312e+06 ave 2.79312e+06 max 2.79312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793118 Ave neighs/atom = 1396.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150311304948, Press = 66.4901473931916 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1254000 -64991.213 -64991.213 -65055.689 -65055.689 249.52908 249.52908 51924.732 51924.732 3390.2163 3390.2163 1255000 -64993.559 -64993.559 -65057.376 -65057.376 246.97872 246.97872 51936.764 51936.764 -661.11573 -661.11573 Loop time of 10.9596 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.044 hours/ns, 91.244 timesteps/s, 182.488 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053078 | 0.053078 | 0.053078 | 0.0 | 0.48 Output | 2.9816e-05 | 2.9816e-05 | 2.9816e-05 | 0.0 | 0.00 Modify | 0.060289 | 0.060289 | 0.060289 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7933e+06 ave 2.7933e+06 max 2.7933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793304 Ave neighs/atom = 1396.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150654178013, Press = 65.4021125742765 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1255000 -64993.559 -64993.559 -65057.376 -65057.376 246.97872 246.97872 51936.764 51936.764 -661.11573 -661.11573 1256000 -64988.012 -64988.012 -65054.308 -65054.308 256.57222 256.57222 51950.689 51950.689 -4503.4771 -4503.4771 Loop time of 10.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.238 timesteps/s, 182.475 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053461 | 0.053461 | 0.053461 | 0.0 | 0.49 Output | 3.1239e-05 | 3.1239e-05 | 3.1239e-05 | 0.0 | 0.00 Modify | 0.060359 | 0.060359 | 0.060359 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79288e+06 ave 2.79288e+06 max 2.79288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792884 Ave neighs/atom = 1396.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150721964128, Press = 67.4171798284707 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1256000 -64988.012 -64988.012 -65054.308 -65054.308 256.57222 256.57222 51950.689 51950.689 -4503.4771 -4503.4771 1257000 -64994.875 -64994.875 -65059.303 -65059.303 249.34241 249.34241 51983.785 51983.785 -15528.687 -15528.687 Loop time of 10.9559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.275 timesteps/s, 182.549 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053587 | 0.053587 | 0.053587 | 0.0 | 0.49 Output | 3.4194e-05 | 3.4194e-05 | 3.4194e-05 | 0.0 | 0.00 Modify | 0.060477 | 0.060477 | 0.060477 | 0.0 | 0.55 Other | | 0.01185 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79206e+06 ave 2.79206e+06 max 2.79206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792064 Ave neighs/atom = 1396.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150907764229, Press = 64.6289332917256 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1257000 -64994.875 -64994.875 -65059.303 -65059.303 249.34241 249.34241 51983.785 51983.785 -15528.687 -15528.687 1258000 -64992.097 -64992.097 -65056.438 -65056.438 249.00952 249.00952 51997.008 51997.008 -19314.502 -19314.502 Loop time of 10.9478 on 1 procs for 1000 steps with 2000 atoms Performance: 7.892 ns/day, 3.041 hours/ns, 91.343 timesteps/s, 182.686 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.823 | 10.823 | 10.823 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053015 | 0.053015 | 0.053015 | 0.0 | 0.48 Output | 3.2751e-05 | 3.2751e-05 | 3.2751e-05 | 0.0 | 0.00 Modify | 0.060316 | 0.060316 | 0.060316 | 0.0 | 0.55 Other | | 0.0116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79026e+06 ave 2.79026e+06 max 2.79026e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790256 Ave neighs/atom = 1395.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150965928496, Press = 62.6536422986471 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1258000 -64992.097 -64992.097 -65056.438 -65056.438 249.00952 249.00952 51997.008 51997.008 -19314.502 -19314.502 1259000 -64992.139 -64992.139 -65056.696 -65056.696 249.83958 249.83958 52036.253 52036.253 -31542.771 -31542.771 Loop time of 10.962 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.224 timesteps/s, 182.448 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053278 | 0.053278 | 0.053278 | 0.0 | 0.49 Output | 3.0167e-05 | 3.0167e-05 | 3.0167e-05 | 0.0 | 0.00 Modify | 0.060292 | 0.060292 | 0.060292 | 0.0 | 0.55 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78978e+06 ave 2.78978e+06 max 2.78978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789784 Ave neighs/atom = 1394.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150839390494, Press = 62.7464060898313 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1259000 -64992.139 -64992.139 -65056.696 -65056.696 249.83958 249.83958 52036.253 52036.253 -31542.771 -31542.771 1260000 -64994.465 -64994.465 -65058.263 -65058.263 246.90473 246.90473 51996.779 51996.779 -19303.543 -19303.543 Loop time of 10.9465 on 1 procs for 1000 steps with 2000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.353 timesteps/s, 182.706 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052913 | 0.052913 | 0.052913 | 0.0 | 0.48 Output | 6.8498e-05 | 6.8498e-05 | 6.8498e-05 | 0.0 | 0.00 Modify | 0.060381 | 0.060381 | 0.060381 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78814e+06 ave 2.78814e+06 max 2.78814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788140 Ave neighs/atom = 1394.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150664731118, Press = 62.6269285632633 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1260000 -64994.465 -64994.465 -65058.263 -65058.263 246.90473 246.90473 51996.779 51996.779 -19303.543 -19303.543 1261000 -64991.985 -64991.985 -65056.399 -65056.399 249.29103 249.29103 51968.3 51968.3 -10270.266 -10270.266 Loop time of 10.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.312 timesteps/s, 182.623 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053183 | 0.053183 | 0.053183 | 0.0 | 0.49 Output | 2.8563e-05 | 2.8563e-05 | 2.8563e-05 | 0.0 | 0.00 Modify | 0.060233 | 0.060233 | 0.060233 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78984e+06 ave 2.78984e+06 max 2.78984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789840 Ave neighs/atom = 1394.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150585330901, Press = 61.9224476445327 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1261000 -64991.985 -64991.985 -65056.399 -65056.399 249.29103 249.29103 51968.3 51968.3 -10270.266 -10270.266 1262000 -64991.404 -64991.404 -65055.685 -65055.685 248.77269 248.77269 51941.82 51941.82 -2085.3481 -2085.3481 Loop time of 10.942 on 1 procs for 1000 steps with 2000 atoms Performance: 7.896 ns/day, 3.039 hours/ns, 91.391 timesteps/s, 182.781 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.817 | 10.817 | 10.817 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053363 | 0.053363 | 0.053363 | 0.0 | 0.49 Output | 3.1288e-05 | 3.1288e-05 | 3.1288e-05 | 0.0 | 0.00 Modify | 0.060291 | 0.060291 | 0.060291 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79107e+06 ave 2.79107e+06 max 2.79107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791068 Ave neighs/atom = 1395.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150957238608, Press = 59.4668389214201 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1262000 -64991.404 -64991.404 -65055.685 -65055.685 248.77269 248.77269 51941.82 51941.82 -2085.3481 -2085.3481 1263000 -64990.186 -64990.186 -65056.761 -65056.761 257.65107 257.65107 51930.601 51930.601 1400.7495 1400.7495 Loop time of 10.9558 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.276 timesteps/s, 182.552 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053505 | 0.053505 | 0.053505 | 0.0 | 0.49 Output | 2.9044e-05 | 2.9044e-05 | 2.9044e-05 | 0.0 | 0.00 Modify | 0.060301 | 0.060301 | 0.060301 | 0.0 | 0.55 Other | | 0.01191 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79242e+06 ave 2.79242e+06 max 2.79242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792420 Ave neighs/atom = 1396.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150726756932, Press = 56.4549770052761 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1263000 -64990.186 -64990.186 -65056.761 -65056.761 257.65107 257.65107 51930.601 51930.601 1400.7495 1400.7495 1264000 -64991.942 -64991.942 -65056.351 -65056.351 249.2692 249.2692 51882.551 51882.551 16336.92 16336.92 Loop time of 10.9633 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.213 timesteps/s, 182.427 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052947 | 0.052947 | 0.052947 | 0.0 | 0.48 Output | 6.4852e-05 | 6.4852e-05 | 6.4852e-05 | 0.0 | 0.00 Modify | 0.060334 | 0.060334 | 0.060334 | 0.0 | 0.55 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79291e+06 ave 2.79291e+06 max 2.79291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792912 Ave neighs/atom = 1396.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150252887732, Press = 58.1041178023233 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1264000 -64991.942 -64991.942 -65056.351 -65056.351 249.2692 249.2692 51882.551 51882.551 16336.92 16336.92 1265000 -64989.506 -64989.506 -65057.05 -65057.05 261.40383 261.40383 51914.448 51914.448 6210.7735 6210.7735 Loop time of 10.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.096 timesteps/s, 182.192 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053055 | 0.053055 | 0.053055 | 0.0 | 0.48 Output | 6.2998e-05 | 6.2998e-05 | 6.2998e-05 | 0.0 | 0.00 Modify | 0.060705 | 0.060705 | 0.060705 | 0.0 | 0.55 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79533e+06 ave 2.79533e+06 max 2.79533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795326 Ave neighs/atom = 1397.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150116935584, Press = 56.672599238583 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1265000 -64989.506 -64989.506 -65057.05 -65057.05 261.40383 261.40383 51914.448 51914.448 6210.7735 6210.7735 1266000 -64989.913 -64989.913 -65056.351 -65056.351 257.12103 257.12103 51905.884 51905.884 9302.7832 9302.7832 Loop time of 10.9614 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.229 timesteps/s, 182.458 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053384 | 0.053384 | 0.053384 | 0.0 | 0.49 Output | 2.9195e-05 | 2.9195e-05 | 2.9195e-05 | 0.0 | 0.00 Modify | 0.06033 | 0.06033 | 0.06033 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79385e+06 ave 2.79385e+06 max 2.79385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793848 Ave neighs/atom = 1396.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150135951714, Press = 57.0196080357344 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1266000 -64989.913 -64989.913 -65056.351 -65056.351 257.12103 257.12103 51905.884 51905.884 9302.7832 9302.7832 1267000 -64992.723 -64992.723 -65057.606 -65057.606 251.10347 251.10347 51900.58 51900.58 10640.808 10640.808 Loop time of 10.962 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.224 timesteps/s, 182.448 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052867 | 0.052867 | 0.052867 | 0.0 | 0.48 Output | 3.214e-05 | 3.214e-05 | 3.214e-05 | 0.0 | 0.00 Modify | 0.060346 | 0.060346 | 0.060346 | 0.0 | 0.55 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79435e+06 ave 2.79435e+06 max 2.79435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794352 Ave neighs/atom = 1397.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150137633347, Press = 57.8419903183694 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1267000 -64992.723 -64992.723 -65057.606 -65057.606 251.10347 251.10347 51900.58 51900.58 10640.808 10640.808 1268000 -64989.72 -64989.72 -65056.386 -65056.386 258.00119 258.00119 51902.808 51902.808 10178.935 10178.935 Loop time of 10.9586 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.253 timesteps/s, 182.506 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053307 | 0.053307 | 0.053307 | 0.0 | 0.49 Output | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 | 0.0 | 0.00 Modify | 0.060411 | 0.060411 | 0.060411 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7945e+06 ave 2.7945e+06 max 2.7945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794502 Ave neighs/atom = 1397.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149953457715, Press = 57.7895169801048 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1268000 -64989.72 -64989.72 -65056.386 -65056.386 258.00119 258.00119 51902.808 51902.808 10178.935 10178.935 1269000 -64993.333 -64993.333 -65057.516 -65057.516 248.39446 248.39446 51918.061 51918.061 5165.267 5165.267 Loop time of 10.9708 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.047 hours/ns, 91.151 timesteps/s, 182.301 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053087 | 0.053087 | 0.053087 | 0.0 | 0.48 Output | 3.1409e-05 | 3.1409e-05 | 3.1409e-05 | 0.0 | 0.00 Modify | 0.060851 | 0.060851 | 0.060851 | 0.0 | 0.55 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79413e+06 ave 2.79413e+06 max 2.79413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794126 Ave neighs/atom = 1397.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149879350969, Press = 56.3087705429736 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1269000 -64993.333 -64993.333 -65057.516 -65057.516 248.39446 248.39446 51918.061 51918.061 5165.267 5165.267 1270000 -64989.667 -64989.667 -65056.122 -65056.122 257.18692 257.18692 51936.609 51936.609 -287.39265 -287.39265 Loop time of 10.9802 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.073 timesteps/s, 182.146 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053475 | 0.053475 | 0.053475 | 0.0 | 0.49 Output | 3.0407e-05 | 3.0407e-05 | 3.0407e-05 | 0.0 | 0.00 Modify | 0.060625 | 0.060625 | 0.060625 | 0.0 | 0.55 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79354e+06 ave 2.79354e+06 max 2.79354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793538 Ave neighs/atom = 1396.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149993948487, Press = 57.0761652428389 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1270000 -64989.667 -64989.667 -65056.122 -65056.122 257.18692 257.18692 51936.609 51936.609 -287.39265 -287.39265 1271000 -64993.118 -64993.118 -65057.785 -65057.785 250.2673 250.2673 51949.55 51949.55 -4725.7444 -4725.7444 Loop time of 10.9852 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.051 hours/ns, 91.032 timesteps/s, 182.063 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054061 | 0.054061 | 0.054061 | 0.0 | 0.49 Output | 7.5061e-05 | 7.5061e-05 | 7.5061e-05 | 0.0 | 0.00 Modify | 0.061165 | 0.061165 | 0.061165 | 0.0 | 0.56 Other | | 0.0119 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79276e+06 ave 2.79276e+06 max 2.79276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792760 Ave neighs/atom = 1396.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150049451461, Press = 57.2606230766015 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1271000 -64993.118 -64993.118 -65057.785 -65057.785 250.2673 250.2673 51949.55 51949.55 -4725.7444 -4725.7444 1272000 -64991.591 -64991.591 -65057.83 -65057.83 256.35299 256.35299 51994.648 51994.648 -18585.231 -18585.231 Loop time of 10.9797 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.078 timesteps/s, 182.155 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05386 | 0.05386 | 0.05386 | 0.0 | 0.49 Output | 4.8711e-05 | 4.8711e-05 | 4.8711e-05 | 0.0 | 0.00 Modify | 0.060914 | 0.060914 | 0.060914 | 0.0 | 0.55 Other | | 0.01204 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79204e+06 ave 2.79204e+06 max 2.79204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792044 Ave neighs/atom = 1396.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150039426071, Press = 54.6322865624853 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1272000 -64991.591 -64991.591 -65057.83 -65057.83 256.35299 256.35299 51994.648 51994.648 -18585.231 -18585.231 1273000 -64993.327 -64993.327 -65056.596 -65056.596 244.85739 244.85739 51971.432 51971.432 -11385.384 -11385.384 Loop time of 10.981 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.067 timesteps/s, 182.133 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053332 | 0.053332 | 0.053332 | 0.0 | 0.49 Output | 3.0257e-05 | 3.0257e-05 | 3.0257e-05 | 0.0 | 0.00 Modify | 0.060912 | 0.060912 | 0.060912 | 0.0 | 0.55 Other | | 0.01185 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79008e+06 ave 2.79008e+06 max 2.79008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790084 Ave neighs/atom = 1395.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149810308173, Press = 51.1621722572324 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1273000 -64993.327 -64993.327 -65056.596 -65056.596 244.85739 244.85739 51971.432 51971.432 -11385.384 -11385.384 1274000 -64991.287 -64991.287 -65057.228 -65057.228 255.1986 255.1986 51978.954 51978.954 -13538.347 -13538.347 Loop time of 10.9822 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.057 timesteps/s, 182.113 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053824 | 0.053824 | 0.053824 | 0.0 | 0.49 Output | 3.0477e-05 | 3.0477e-05 | 3.0477e-05 | 0.0 | 0.00 Modify | 0.061399 | 0.061399 | 0.061399 | 0.0 | 0.56 Other | | 0.01204 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79105e+06 ave 2.79105e+06 max 2.79105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791046 Ave neighs/atom = 1395.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150090683867, Press = 47.6128422618956 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1274000 -64991.287 -64991.287 -65057.228 -65057.228 255.1986 255.1986 51978.954 51978.954 -13538.347 -13538.347 1275000 -64992.271 -64992.271 -65058.418 -65058.418 255.9958 255.9958 51951.312 51951.312 -5268.8513 -5268.8513 Loop time of 10.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.105 timesteps/s, 182.209 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053735 | 0.053735 | 0.053735 | 0.0 | 0.49 Output | 3.1098e-05 | 3.1098e-05 | 3.1098e-05 | 0.0 | 0.00 Modify | 0.061 | 0.061 | 0.061 | 0.0 | 0.56 Other | | 0.01178 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79072e+06 ave 2.79072e+06 max 2.79072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790716 Ave neighs/atom = 1395.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149939390812, Press = 46.1461178790431 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1275000 -64992.271 -64992.271 -65058.418 -65058.418 255.9958 255.9958 51951.312 51951.312 -5268.8513 -5268.8513 1276000 -64992.855 -64992.855 -65058.606 -65058.606 254.46301 254.46301 51938.343 51938.343 -1137.2313 -1137.2313 Loop time of 10.9718 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.143 timesteps/s, 182.285 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053611 | 0.053611 | 0.053611 | 0.0 | 0.49 Output | 5.0875e-05 | 5.0875e-05 | 5.0875e-05 | 0.0 | 0.00 Modify | 0.060837 | 0.060837 | 0.060837 | 0.0 | 0.55 Other | | 0.01188 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79231e+06 ave 2.79231e+06 max 2.79231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792312 Ave neighs/atom = 1396.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150187127933, Press = 44.8821214983397 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1276000 -64992.855 -64992.855 -65058.606 -65058.606 254.46301 254.46301 51938.343 51938.343 -1137.2313 -1137.2313 1277000 -64991.842 -64991.842 -65057.715 -65057.715 254.93745 254.93745 51931.28 51931.28 1238.0881 1238.0881 Loop time of 10.9801 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.074 timesteps/s, 182.147 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053731 | 0.053731 | 0.053731 | 0.0 | 0.49 Output | 3.1339e-05 | 3.1339e-05 | 3.1339e-05 | 0.0 | 0.00 Modify | 0.060986 | 0.060986 | 0.060986 | 0.0 | 0.56 Other | | 0.01211 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79241e+06 ave 2.79241e+06 max 2.79241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792412 Ave neighs/atom = 1396.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149846544767, Press = 44.2447379061593 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1277000 -64991.842 -64991.842 -65057.715 -65057.715 254.93745 254.93745 51931.28 51931.28 1238.0881 1238.0881 1278000 -64990.588 -64990.588 -65056.735 -65056.735 255.99745 255.99745 51914.794 51914.794 6141.2584 6141.2584 Loop time of 10.9873 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.014 timesteps/s, 182.028 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053654 | 0.053654 | 0.053654 | 0.0 | 0.49 Output | 2.9185e-05 | 2.9185e-05 | 2.9185e-05 | 0.0 | 0.00 Modify | 0.060658 | 0.060658 | 0.060658 | 0.0 | 0.55 Other | | 0.01188 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79311e+06 ave 2.79311e+06 max 2.79311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793106 Ave neighs/atom = 1396.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149802675482, Press = 43.7111982421212 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1278000 -64990.588 -64990.588 -65056.735 -65056.735 255.99745 255.99745 51914.794 51914.794 6141.2584 6141.2584 1279000 -64993.674 -64993.674 -65057.234 -65057.234 245.98324 245.98324 51911.043 51911.043 7676.3497 7676.3497 Loop time of 10.9862 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.024 timesteps/s, 182.047 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053825 | 0.053825 | 0.053825 | 0.0 | 0.49 Output | 3.4745e-05 | 3.4745e-05 | 3.4745e-05 | 0.0 | 0.00 Modify | 0.060708 | 0.060708 | 0.060708 | 0.0 | 0.55 Other | | 0.01214 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79373e+06 ave 2.79373e+06 max 2.79373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793732 Ave neighs/atom = 1396.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149905071373, Press = 44.1506262602004 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1279000 -64993.674 -64993.674 -65057.234 -65057.234 245.98324 245.98324 51911.043 51911.043 7676.3497 7676.3497 1280000 -64990.885 -64990.885 -65056.446 -65056.446 253.72937 253.72937 51914.72 51914.72 6196.834 6196.834 Loop time of 10.993 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.054 hours/ns, 90.967 timesteps/s, 181.933 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053581 | 0.053581 | 0.053581 | 0.0 | 0.49 Output | 2.9766e-05 | 2.9766e-05 | 2.9766e-05 | 0.0 | 0.00 Modify | 0.060665 | 0.060665 | 0.060665 | 0.0 | 0.55 Other | | 0.01194 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79398e+06 ave 2.79398e+06 max 2.79398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793984 Ave neighs/atom = 1396.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150370184739, Press = 45.1980704180337 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1280000 -64990.885 -64990.885 -65056.446 -65056.446 253.72937 253.72937 51914.72 51914.72 6196.834 6196.834 1281000 -64995.121 -64995.121 -65059.324 -65059.324 248.47224 248.47224 51925.161 51925.161 2596.2861 2596.2861 Loop time of 10.9788 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.050 hours/ns, 91.084 timesteps/s, 182.169 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053199 | 0.053199 | 0.053199 | 0.0 | 0.48 Output | 3.0186e-05 | 3.0186e-05 | 3.0186e-05 | 0.0 | 0.00 Modify | 0.060845 | 0.060845 | 0.060845 | 0.0 | 0.55 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79372e+06 ave 2.79372e+06 max 2.79372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793718 Ave neighs/atom = 1396.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149949839367, Press = 43.3386591090352 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1281000 -64995.121 -64995.121 -65059.324 -65059.324 248.47224 248.47224 51925.161 51925.161 2596.2861 2596.2861 1282000 -64991.962 -64991.962 -65058.566 -65058.566 257.76522 257.76522 51888.063 51888.063 14462.344 14462.344 Loop time of 11.015 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.785 timesteps/s, 181.570 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05308 | 0.05308 | 0.05308 | 0.0 | 0.48 Output | 2.9816e-05 | 2.9816e-05 | 2.9816e-05 | 0.0 | 0.00 Modify | 0.060999 | 0.060999 | 0.060999 | 0.0 | 0.55 Other | | 0.01231 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79306e+06 ave 2.79306e+06 max 2.79306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793058 Ave neighs/atom = 1396.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150124215843, Press = 41.9737086520373 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1282000 -64991.962 -64991.962 -65058.566 -65058.566 257.76522 257.76522 51888.063 51888.063 14462.344 14462.344 1283000 -64991.568 -64991.568 -65057.339 -65057.339 254.54142 254.54142 51917.547 51917.547 5392.6455 5392.6455 Loop time of 10.9812 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.064 timesteps/s, 182.129 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053429 | 0.053429 | 0.053429 | 0.0 | 0.49 Output | 3.209e-05 | 3.209e-05 | 3.209e-05 | 0.0 | 0.00 Modify | 0.060564 | 0.060564 | 0.060564 | 0.0 | 0.55 Other | | 0.01244 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79541e+06 ave 2.79541e+06 max 2.79541e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795408 Ave neighs/atom = 1397.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150364353729, Press = 44.7409902870331 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1283000 -64991.568 -64991.568 -65057.339 -65057.339 254.54142 254.54142 51917.547 51917.547 5392.6455 5392.6455 1284000 -64993.136 -64993.136 -65058.743 -65058.743 253.90893 253.90893 51930.191 51930.191 1306.869 1306.869 Loop time of 10.977 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.100 timesteps/s, 182.199 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053242 | 0.053242 | 0.053242 | 0.0 | 0.49 Output | 2.9395e-05 | 2.9395e-05 | 2.9395e-05 | 0.0 | 0.00 Modify | 0.060781 | 0.060781 | 0.060781 | 0.0 | 0.55 Other | | 0.01225 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7936e+06 ave 2.7936e+06 max 2.7936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793604 Ave neighs/atom = 1396.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150431232151, Press = 43.3902498668724 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1284000 -64993.136 -64993.136 -65058.743 -65058.743 253.90893 253.90893 51930.191 51930.191 1306.869 1306.869 1285000 -64994.312 -64994.312 -65057.711 -65057.711 245.36259 245.36259 51957.794 51957.794 -7481.694 -7481.694 Loop time of 10.964 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.207 timesteps/s, 182.415 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053358 | 0.053358 | 0.053358 | 0.0 | 0.49 Output | 2.9625e-05 | 2.9625e-05 | 2.9625e-05 | 0.0 | 0.00 Modify | 0.060544 | 0.060544 | 0.060544 | 0.0 | 0.55 Other | | 0.01222 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79294e+06 ave 2.79294e+06 max 2.79294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792936 Ave neighs/atom = 1396.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150547407396, Press = 41.1079227848989 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1285000 -64994.312 -64994.312 -65057.711 -65057.711 245.36259 245.36259 51957.794 51957.794 -7481.694 -7481.694 1286000 -64993.428 -64993.428 -65057.367 -65057.367 247.4493 247.4493 51950.921 51950.921 -5129.5794 -5129.5794 Loop time of 10.9533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.297 timesteps/s, 182.593 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053424 | 0.053424 | 0.053424 | 0.0 | 0.49 Output | 4.3061e-05 | 4.3061e-05 | 4.3061e-05 | 0.0 | 0.00 Modify | 0.060614 | 0.060614 | 0.060614 | 0.0 | 0.55 Other | | 0.01228 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79172e+06 ave 2.79172e+06 max 2.79172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791720 Ave neighs/atom = 1395.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150503076163, Press = 41.5515252192116 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1286000 -64993.428 -64993.428 -65057.367 -65057.367 247.4493 247.4493 51950.921 51950.921 -5129.5794 -5129.5794 1287000 -64990.734 -64990.734 -65058.277 -65058.277 261.39918 261.39918 51952.325 51952.325 -5841.2736 -5841.2736 Loop time of 10.9621 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.223 timesteps/s, 182.446 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05337 | 0.05337 | 0.05337 | 0.0 | 0.49 Output | 3.0317e-05 | 3.0317e-05 | 3.0317e-05 | 0.0 | 0.00 Modify | 0.060537 | 0.060537 | 0.060537 | 0.0 | 0.55 Other | | 0.01242 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79206e+06 ave 2.79206e+06 max 2.79206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792062 Ave neighs/atom = 1396.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150791360589, Press = 42.2759141455536 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1287000 -64990.734 -64990.734 -65058.277 -65058.277 261.39918 261.39918 51952.325 51952.325 -5841.2736 -5841.2736 1288000 -64992.604 -64992.604 -65057.554 -65057.554 251.36244 251.36244 51942.355 51942.355 -2543.2484 -2543.2484 Loop time of 10.9623 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.222 timesteps/s, 182.443 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053431 | 0.053431 | 0.053431 | 0.0 | 0.49 Output | 3.0206e-05 | 3.0206e-05 | 3.0206e-05 | 0.0 | 0.00 Modify | 0.060644 | 0.060644 | 0.060644 | 0.0 | 0.55 Other | | 0.01219 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7919e+06 ave 2.7919e+06 max 2.7919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791898 Ave neighs/atom = 1395.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150624274343, Press = 44.5308367211389 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1288000 -64992.604 -64992.604 -65057.554 -65057.554 251.36244 251.36244 51942.355 51942.355 -2543.2484 -2543.2484 1289000 -64990.636 -64990.636 -65057.484 -65057.484 258.70724 258.70724 51967.544 51967.544 -10374.481 -10374.481 Loop time of 10.9625 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.220 timesteps/s, 182.441 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053032 | 0.053032 | 0.053032 | 0.0 | 0.48 Output | 2.8313e-05 | 2.8313e-05 | 2.8313e-05 | 0.0 | 0.00 Modify | 0.06047 | 0.06047 | 0.06047 | 0.0 | 0.55 Other | | 0.01223 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7923e+06 ave 2.7923e+06 max 2.7923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792300 Ave neighs/atom = 1396.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15069160886, Press = 46.1736101764031 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1289000 -64990.636 -64990.636 -65057.484 -65057.484 258.70724 258.70724 51967.544 51967.544 -10374.481 -10374.481 1290000 -64992.187 -64992.187 -65058.176 -65058.176 255.38154 255.38154 51962.49 51962.49 -8666.6193 -8666.6193 Loop time of 10.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.264 timesteps/s, 182.528 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053469 | 0.053469 | 0.053469 | 0.0 | 0.49 Output | 2.9435e-05 | 2.9435e-05 | 2.9435e-05 | 0.0 | 0.00 Modify | 0.060527 | 0.060527 | 0.060527 | 0.0 | 0.55 Other | | 0.01221 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79123e+06 ave 2.79123e+06 max 2.79123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791226 Ave neighs/atom = 1395.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150604807049, Press = 44.4134996713021 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1290000 -64992.187 -64992.187 -65058.176 -65058.176 255.38154 255.38154 51962.49 51962.49 -8666.6193 -8666.6193 1291000 -64994.189 -64994.189 -65057.877 -65057.877 246.47695 246.47695 51948.759 51948.759 -4315.7773 -4315.7773 Loop time of 10.9549 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.284 timesteps/s, 182.567 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053027 | 0.053027 | 0.053027 | 0.0 | 0.48 Output | 2.8574e-05 | 2.8574e-05 | 2.8574e-05 | 0.0 | 0.00 Modify | 0.060545 | 0.060545 | 0.060545 | 0.0 | 0.55 Other | | 0.01234 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79141e+06 ave 2.79141e+06 max 2.79141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791406 Ave neighs/atom = 1395.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15037459363, Press = 44.871580424111 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1291000 -64994.189 -64994.189 -65057.877 -65057.877 246.47695 246.47695 51948.759 51948.759 -4315.7773 -4315.7773 1292000 -64990.244 -64990.244 -65056.794 -65056.794 257.55504 257.55504 51921.016 51921.016 4307.3205 4307.3205 Loop time of 10.9626 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.219 timesteps/s, 182.438 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053166 | 0.053166 | 0.053166 | 0.0 | 0.48 Output | 2.9625e-05 | 2.9625e-05 | 2.9625e-05 | 0.0 | 0.00 Modify | 0.06085 | 0.06085 | 0.06085 | 0.0 | 0.56 Other | | 0.012 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79211e+06 ave 2.79211e+06 max 2.79211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792110 Ave neighs/atom = 1396.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150301869655, Press = 46.1964477020188 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1292000 -64990.244 -64990.244 -65056.794 -65056.794 257.55504 257.55504 51921.016 51921.016 4307.3205 4307.3205 1293000 -64992.637 -64992.637 -65057.273 -65057.273 250.14808 250.14808 51893.192 51893.192 12991.811 12991.811 Loop time of 10.9658 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.193 timesteps/s, 182.385 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053414 | 0.053414 | 0.053414 | 0.0 | 0.49 Output | 2.9285e-05 | 2.9285e-05 | 2.9285e-05 | 0.0 | 0.00 Modify | 0.060256 | 0.060256 | 0.060256 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79367e+06 ave 2.79367e+06 max 2.79367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793668 Ave neighs/atom = 1396.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150526991348, Press = 46.8671564968979 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1293000 -64992.637 -64992.637 -65057.273 -65057.273 250.14808 250.14808 51893.192 51893.192 12991.811 12991.811 1294000 -64994.231 -64994.231 -65058.895 -65058.895 250.25533 250.25533 51903.989 51903.989 9539.794 9539.794 Loop time of 10.9645 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.203 timesteps/s, 182.406 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053393 | 0.053393 | 0.053393 | 0.0 | 0.49 Output | 2.8704e-05 | 2.8704e-05 | 2.8704e-05 | 0.0 | 0.00 Modify | 0.060343 | 0.060343 | 0.060343 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79483e+06 ave 2.79483e+06 max 2.79483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794826 Ave neighs/atom = 1397.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150555966149, Press = 46.6814940420864 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1294000 -64994.231 -64994.231 -65058.895 -65058.895 250.25533 250.25533 51903.989 51903.989 9539.794 9539.794 1295000 -64995.847 -64995.847 -65058.929 -65058.929 244.13571 244.13571 51904.834 51904.834 9119.405 9119.405 Loop time of 10.9503 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.321 timesteps/s, 182.643 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053063 | 0.053063 | 0.053063 | 0.0 | 0.48 Output | 3.0236e-05 | 3.0236e-05 | 3.0236e-05 | 0.0 | 0.00 Modify | 0.060243 | 0.060243 | 0.060243 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79436e+06 ave 2.79436e+06 max 2.79436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794364 Ave neighs/atom = 1397.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150562500437, Press = 49.72775369549 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1295000 -64995.847 -64995.847 -65058.929 -65058.929 244.13571 244.13571 51904.834 51904.834 9119.405 9119.405 1296000 -64992.378 -64992.378 -65056.045 -65056.045 246.39845 246.39845 51872.531 51872.531 19712.819 19712.819 Loop time of 10.9692 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.164 timesteps/s, 182.329 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053521 | 0.053521 | 0.053521 | 0.0 | 0.49 Output | 2.9835e-05 | 2.9835e-05 | 2.9835e-05 | 0.0 | 0.00 Modify | 0.060309 | 0.060309 | 0.060309 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79414e+06 ave 2.79414e+06 max 2.79414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794142 Ave neighs/atom = 1397.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150754702229, Press = 50.3485141229729 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1296000 -64992.378 -64992.378 -65056.045 -65056.045 246.39845 246.39845 51872.531 51872.531 19712.819 19712.819 1297000 -64993.01 -64993.01 -65057.484 -65057.484 249.52253 249.52253 51916.663 51916.663 5386.3511 5386.3511 Loop time of 10.9663 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.188 timesteps/s, 182.376 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053065 | 0.053065 | 0.053065 | 0.0 | 0.48 Output | 4.0486e-05 | 4.0486e-05 | 4.0486e-05 | 0.0 | 0.00 Modify | 0.060375 | 0.060375 | 0.060375 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79573e+06 ave 2.79573e+06 max 2.79573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795726 Ave neighs/atom = 1397.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150968334637, Press = 53.1703235203138 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1297000 -64993.01 -64993.01 -65057.484 -65057.484 249.52253 249.52253 51916.663 51916.663 5386.3511 5386.3511 1298000 -64992.275 -64992.275 -65057.748 -65057.748 253.38781 253.38781 51931.269 51931.269 900.9331 900.9331 Loop time of 10.9521 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.307 timesteps/s, 182.614 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053254 | 0.053254 | 0.053254 | 0.0 | 0.49 Output | 2.8283e-05 | 2.8283e-05 | 2.8283e-05 | 0.0 | 0.00 Modify | 0.060308 | 0.060308 | 0.060308 | 0.0 | 0.55 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79375e+06 ave 2.79375e+06 max 2.79375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793752 Ave neighs/atom = 1396.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150916088786, Press = 50.7936724564874 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1298000 -64992.275 -64992.275 -65057.748 -65057.748 253.38781 253.38781 51931.269 51931.269 900.9331 900.9331 1299000 -64992.296 -64992.296 -65059.172 -65059.172 258.82005 258.82005 51927.925 51927.925 2046.0342 2046.0342 Loop time of 10.9514 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.313 timesteps/s, 182.625 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05301 | 0.05301 | 0.05301 | 0.0 | 0.48 Output | 3.2111e-05 | 3.2111e-05 | 3.2111e-05 | 0.0 | 0.00 Modify | 0.060285 | 0.060285 | 0.060285 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79308e+06 ave 2.79308e+06 max 2.79308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793076 Ave neighs/atom = 1396.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15054969105, Press = 54.0010289279939 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1299000 -64992.296 -64992.296 -65059.172 -65059.172 258.82005 258.82005 51927.925 51927.925 2046.0342 2046.0342 1300000 -64992.149 -64992.149 -65058.652 -65058.652 257.3718 257.3718 51938.726 51938.726 -1389.1973 -1389.1973 Loop time of 10.9675 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.047 hours/ns, 91.179 timesteps/s, 182.358 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053099 | 0.053099 | 0.053099 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.060546 | 0.060546 | 0.060546 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7932e+06 ave 2.7932e+06 max 2.7932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793198 Ave neighs/atom = 1396.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150489356839, Press = 55.4008288194873 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1300000 -64992.149 -64992.149 -65058.652 -65058.652 257.3718 257.3718 51938.726 51938.726 -1389.1973 -1389.1973 1301000 -64991.983 -64991.983 -65057.539 -65057.539 253.70762 253.70762 51937.183 51937.183 -932.16559 -932.16559 Loop time of 10.9467 on 1 procs for 1000 steps with 2000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.352 timesteps/s, 182.704 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053122 | 0.053122 | 0.053122 | 0.0 | 0.49 Output | 2.9285e-05 | 2.9285e-05 | 2.9285e-05 | 0.0 | 0.00 Modify | 0.06027 | 0.06027 | 0.06027 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792456 Ave neighs/atom = 1396.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150604875392, Press = 53.211081714871 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1301000 -64991.983 -64991.983 -65057.539 -65057.539 253.70762 253.70762 51937.183 51937.183 -932.16559 -932.16559 1302000 -64992.898 -64992.898 -65057.558 -65057.558 250.23853 250.23853 51951.177 51951.177 -5211.6277 -5211.6277 Loop time of 10.9584 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.254 timesteps/s, 182.509 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053542 | 0.053542 | 0.053542 | 0.0 | 0.49 Output | 6.7987e-05 | 6.7987e-05 | 6.7987e-05 | 0.0 | 0.00 Modify | 0.060309 | 0.060309 | 0.060309 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79272e+06 ave 2.79272e+06 max 2.79272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792716 Ave neighs/atom = 1396.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151094737681, Press = 56.018937344253 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1302000 -64992.898 -64992.898 -65057.558 -65057.558 250.23853 250.23853 51951.177 51951.177 -5211.6277 -5211.6277 1303000 -64989.101 -64989.101 -65054.928 -65054.928 254.75866 254.75866 51993.816 51993.816 -18067.89 -18067.89 Loop time of 10.9678 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.047 hours/ns, 91.176 timesteps/s, 182.351 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053216 | 0.053216 | 0.053216 | 0.0 | 0.49 Output | 2.9445e-05 | 2.9445e-05 | 2.9445e-05 | 0.0 | 0.00 Modify | 0.060239 | 0.060239 | 0.060239 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79202e+06 ave 2.79202e+06 max 2.79202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792016 Ave neighs/atom = 1396.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151369671949, Press = 55.7712319410897 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1303000 -64989.101 -64989.101 -65054.928 -65054.928 254.75866 254.75866 51993.816 51993.816 -18067.89 -18067.89 1304000 -64990.981 -64990.981 -65057.219 -65057.219 256.34871 256.34871 51953.873 51953.873 -6163.684 -6163.684 Loop time of 10.9631 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.215 timesteps/s, 182.431 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053108 | 0.053108 | 0.053108 | 0.0 | 0.48 Output | 3.4053e-05 | 3.4053e-05 | 3.4053e-05 | 0.0 | 0.00 Modify | 0.060575 | 0.060575 | 0.060575 | 0.0 | 0.55 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79006e+06 ave 2.79006e+06 max 2.79006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790062 Ave neighs/atom = 1395.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151408732484, Press = 53.0122607371586 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1304000 -64990.981 -64990.981 -65057.219 -65057.219 256.34871 256.34871 51953.873 51953.873 -6163.684 -6163.684 1305000 -64993.166 -64993.166 -65057.223 -65057.223 247.90424 247.90424 51958.28 51958.28 -7332.9265 -7332.9265 Loop time of 10.9619 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.225 timesteps/s, 182.450 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053519 | 0.053519 | 0.053519 | 0.0 | 0.49 Output | 2.9244e-05 | 2.9244e-05 | 2.9244e-05 | 0.0 | 0.00 Modify | 0.06065 | 0.06065 | 0.06065 | 0.0 | 0.55 Other | | 0.01184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79207e+06 ave 2.79207e+06 max 2.79207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792066 Ave neighs/atom = 1396.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151743827465, Press = 51.5790557268444 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1305000 -64993.166 -64993.166 -65057.223 -65057.223 247.90424 247.90424 51958.28 51958.28 -7332.9265 -7332.9265 1306000 -64991.16 -64991.16 -65056.05 -65056.05 251.12934 251.12934 51957.071 51957.071 -6958.7576 -6958.7576 Loop time of 10.9532 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.298 timesteps/s, 182.595 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053053 | 0.053053 | 0.053053 | 0.0 | 0.48 Output | 3.0337e-05 | 3.0337e-05 | 3.0337e-05 | 0.0 | 0.00 Modify | 0.060349 | 0.060349 | 0.060349 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79167e+06 ave 2.79167e+06 max 2.79167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791670 Ave neighs/atom = 1395.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151900526882, Press = 52.0003897872345 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1306000 -64991.16 -64991.16 -65056.05 -65056.05 251.12934 251.12934 51957.071 51957.071 -6958.7576 -6958.7576 1307000 -64991.45 -64991.45 -65056.866 -65056.866 253.16525 253.16525 51920.921 51920.921 4482.867 4482.867 Loop time of 10.9603 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.238 timesteps/s, 182.476 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053607 | 0.053607 | 0.053607 | 0.0 | 0.49 Output | 3.0998e-05 | 3.0998e-05 | 3.0998e-05 | 0.0 | 0.00 Modify | 0.060367 | 0.060367 | 0.060367 | 0.0 | 0.55 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79149e+06 ave 2.79149e+06 max 2.79149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791486 Ave neighs/atom = 1395.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152097440665, Press = 52.2171429439216 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1307000 -64991.45 -64991.45 -65056.866 -65056.866 253.16525 253.16525 51920.921 51920.921 4482.867 4482.867 1308000 -64996.746 -64996.746 -65057.351 -65057.351 234.54957 234.54957 51907.56 51907.56 8502.7829 8502.7829 Loop time of 10.9609 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.234 timesteps/s, 182.467 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053228 | 0.053228 | 0.053228 | 0.0 | 0.49 Output | 6.8298e-05 | 6.8298e-05 | 6.8298e-05 | 0.0 | 0.00 Modify | 0.060417 | 0.060417 | 0.060417 | 0.0 | 0.55 Other | | 0.01216 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79352e+06 ave 2.79352e+06 max 2.79352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793518 Ave neighs/atom = 1396.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151900066067, Press = 50.9281491217815 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1308000 -64996.746 -64996.746 -65057.351 -65057.351 234.54957 234.54957 51907.56 51907.56 8502.7829 8502.7829 1309000 -64990.192 -64990.192 -65058.673 -65058.673 265.0283 265.0283 51902.543 51902.543 9979.9228 9979.9228 Loop time of 10.9624 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.221 timesteps/s, 182.442 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053643 | 0.053643 | 0.053643 | 0.0 | 0.49 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.06043 | 0.06043 | 0.06043 | 0.0 | 0.55 Other | | 0.01185 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79415e+06 ave 2.79415e+06 max 2.79415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794152 Ave neighs/atom = 1397.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151965002335, Press = 52.9573734406906 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1309000 -64990.192 -64990.192 -65058.673 -65058.673 265.0283 265.0283 51902.543 51902.543 9979.9228 9979.9228 1310000 -64991.404 -64991.404 -65057.211 -65057.211 254.67978 254.67978 51890.806 51890.806 13496.911 13496.911 Loop time of 11.0277 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.681 timesteps/s, 181.362 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054162 | 0.054162 | 0.054162 | 0.0 | 0.49 Output | 2.8383e-05 | 2.8383e-05 | 2.8383e-05 | 0.0 | 0.00 Modify | 0.060496 | 0.060496 | 0.060496 | 0.0 | 0.55 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79433e+06 ave 2.79433e+06 max 2.79433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794330 Ave neighs/atom = 1397.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151901885157, Press = 54.0923420051336 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1310000 -64991.404 -64991.404 -65057.211 -65057.211 254.67978 254.67978 51890.806 51890.806 13496.911 13496.911 1311000 -64994.116 -64994.116 -65057.016 -65057.016 243.43053 243.43053 51881.085 51881.085 16743.171 16743.171 Loop time of 10.9629 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.217 timesteps/s, 182.434 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053229 | 0.053229 | 0.053229 | 0.0 | 0.49 Output | 3.752e-05 | 3.752e-05 | 3.752e-05 | 0.0 | 0.00 Modify | 0.060234 | 0.060234 | 0.060234 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79507e+06 ave 2.79507e+06 max 2.79507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795072 Ave neighs/atom = 1397.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151774059553, Press = 55.4170867749822 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1311000 -64994.116 -64994.116 -65057.016 -65057.016 243.43053 243.43053 51881.085 51881.085 16743.171 16743.171 1312000 -64992.233 -64992.233 -65059.184 -65059.184 259.10718 259.10718 51866.637 51866.637 21234.447 21234.447 Loop time of 11.0647 on 1 procs for 1000 steps with 2000 atoms Performance: 7.809 ns/day, 3.074 hours/ns, 90.378 timesteps/s, 180.756 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053786 | 0.053786 | 0.053786 | 0.0 | 0.49 Output | 3.5917e-05 | 3.5917e-05 | 3.5917e-05 | 0.0 | 0.00 Modify | 0.061055 | 0.061055 | 0.061055 | 0.0 | 0.55 Other | | 0.01187 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79564e+06 ave 2.79564e+06 max 2.79564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795636 Ave neighs/atom = 1397.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151355239141, Press = 55.099907347288 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1312000 -64992.233 -64992.233 -65059.184 -65059.184 259.10718 259.10718 51866.637 51866.637 21234.447 21234.447 1313000 -64993.126 -64993.126 -65058.071 -65058.071 251.34245 251.34245 51914.049 51914.049 6460.0975 6460.0975 Loop time of 10.9673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.180 timesteps/s, 182.361 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053708 | 0.053708 | 0.053708 | 0.0 | 0.49 Output | 3.0367e-05 | 3.0367e-05 | 3.0367e-05 | 0.0 | 0.00 Modify | 0.06035 | 0.06035 | 0.06035 | 0.0 | 0.55 Other | | 0.01141 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79609e+06 ave 2.79609e+06 max 2.79609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796092 Ave neighs/atom = 1398.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15144456593, Press = 55.5537861715007 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1313000 -64993.126 -64993.126 -65058.071 -65058.071 251.34245 251.34245 51914.049 51914.049 6460.0975 6460.0975 1314000 -64992.38 -64992.38 -65057.743 -65057.743 252.95953 252.95953 51924.477 51924.477 3378.1849 3378.1849 Loop time of 10.9648 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.201 timesteps/s, 182.402 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053339 | 0.053339 | 0.053339 | 0.0 | 0.49 Output | 2.9735e-05 | 2.9735e-05 | 2.9735e-05 | 0.0 | 0.00 Modify | 0.060306 | 0.060306 | 0.060306 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79374e+06 ave 2.79374e+06 max 2.79374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793742 Ave neighs/atom = 1396.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151381605335, Press = 55.7297109913101 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1314000 -64992.38 -64992.38 -65057.743 -65057.743 252.95953 252.95953 51924.477 51924.477 3378.1849 3378.1849 1315000 -64993.734 -64993.734 -65057.71 -65057.71 247.59346 247.59346 51950.851 51950.851 -5398.223 -5398.223 Loop time of 10.9496 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.042 hours/ns, 91.328 timesteps/s, 182.655 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053055 | 0.053055 | 0.053055 | 0.0 | 0.48 Output | 2.9886e-05 | 2.9886e-05 | 2.9886e-05 | 0.0 | 0.00 Modify | 0.060283 | 0.060283 | 0.060283 | 0.0 | 0.55 Other | | 0.0114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79346e+06 ave 2.79346e+06 max 2.79346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793456 Ave neighs/atom = 1396.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15109595703, Press = 54.9791987645722 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1315000 -64993.734 -64993.734 -65057.71 -65057.71 247.59346 247.59346 51950.851 51950.851 -5398.223 -5398.223 1316000 -64992.383 -64992.383 -65056.58 -65056.58 248.45168 248.45168 51968.542 51968.542 -10466.636 -10466.636 Loop time of 11.0394 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.067 hours/ns, 90.585 timesteps/s, 181.169 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054243 | 0.054243 | 0.054243 | 0.0 | 0.49 Output | 2.8243e-05 | 2.8243e-05 | 2.8243e-05 | 0.0 | 0.00 Modify | 0.060786 | 0.060786 | 0.060786 | 0.0 | 0.55 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79188e+06 ave 2.79188e+06 max 2.79188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791876 Ave neighs/atom = 1395.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150991524423, Press = 54.4520912303929 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1316000 -64992.383 -64992.383 -65056.58 -65056.58 248.45168 248.45168 51968.542 51968.542 -10466.636 -10466.636 1317000 -64991.277 -64991.277 -65056.179 -65056.179 251.17824 251.17824 51948.873 51948.873 -4184.11 -4184.11 Loop time of 10.9486 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.041 hours/ns, 91.336 timesteps/s, 182.672 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053084 | 0.053084 | 0.053084 | 0.0 | 0.48 Output | 3.0748e-05 | 3.0748e-05 | 3.0748e-05 | 0.0 | 0.00 Modify | 0.060313 | 0.060313 | 0.060313 | 0.0 | 0.55 Other | | 0.01136 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79103e+06 ave 2.79103e+06 max 2.79103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791034 Ave neighs/atom = 1395.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150942553326, Press = 55.5937703420347 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1317000 -64991.277 -64991.277 -65056.179 -65056.179 251.17824 251.17824 51948.873 51948.873 -4184.11 -4184.11 1318000 -64991.629 -64991.629 -65057.357 -65057.357 254.37687 254.37687 51982.604 51982.604 -14937.287 -14937.287 Loop time of 11.0134 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.799 timesteps/s, 181.597 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059411 | 0.059411 | 0.059411 | 0.0 | 0.54 Output | 0.00011915 | 0.00011915 | 0.00011915 | 0.0 | 0.00 Modify | 0.061684 | 0.061684 | 0.061684 | 0.0 | 0.56 Other | | 0.01559 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79209e+06 ave 2.79209e+06 max 2.79209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792090 Ave neighs/atom = 1396.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150909122917, Press = 56.8533295684515 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1318000 -64991.629 -64991.629 -65057.357 -65057.357 254.37687 254.37687 51982.604 51982.604 -14937.287 -14937.287 1319000 -64989.482 -64989.482 -65056.976 -65056.976 261.20732 261.20732 52010.112 52010.112 -23651.588 -23651.588 Loop time of 10.9941 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.958 timesteps/s, 181.915 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059524 | 0.059524 | 0.059524 | 0.0 | 0.54 Output | 4.284e-05 | 4.284e-05 | 4.284e-05 | 0.0 | 0.00 Modify | 0.061476 | 0.061476 | 0.061476 | 0.0 | 0.56 Other | | 0.01593 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79052e+06 ave 2.79052e+06 max 2.79052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790524 Ave neighs/atom = 1395.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150884862947, Press = 55.5663221624263 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1319000 -64989.482 -64989.482 -65056.976 -65056.976 261.20732 261.20732 52010.112 52010.112 -23651.588 -23651.588 1320000 -64991.874 -64991.874 -65057.555 -65057.555 254.19389 254.19389 51952.98 51952.98 -5712.1626 -5712.1626 Loop time of 10.944 on 1 procs for 1000 steps with 2000 atoms Performance: 7.895 ns/day, 3.040 hours/ns, 91.374 timesteps/s, 182.749 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.819 | 10.819 | 10.819 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052629 | 0.052629 | 0.052629 | 0.0 | 0.48 Output | 3.0727e-05 | 3.0727e-05 | 3.0727e-05 | 0.0 | 0.00 Modify | 0.060272 | 0.060272 | 0.060272 | 0.0 | 0.55 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78914e+06 ave 2.78914e+06 max 2.78914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789136 Ave neighs/atom = 1394.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150681339142, Press = 55.0187952183733 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1320000 -64991.874 -64991.874 -65057.555 -65057.555 254.19389 254.19389 51952.98 51952.98 -5712.1626 -5712.1626 1321000 -64991.213 -64991.213 -65056.886 -65056.886 254.1612 254.1612 51944.019 51944.019 -3114.1867 -3114.1867 Loop time of 10.9452 on 1 procs for 1000 steps with 2000 atoms Performance: 7.894 ns/day, 3.040 hours/ns, 91.365 timesteps/s, 182.729 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052403 | 0.052403 | 0.052403 | 0.0 | 0.48 Output | 2.8844e-05 | 2.8844e-05 | 2.8844e-05 | 0.0 | 0.00 Modify | 0.06037 | 0.06037 | 0.06037 | 0.0 | 0.55 Other | | 0.0115 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79189e+06 ave 2.79189e+06 max 2.79189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791888 Ave neighs/atom = 1395.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150743440563, Press = 54.2340170678468 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1321000 -64991.213 -64991.213 -65056.886 -65056.886 254.1612 254.1612 51944.019 51944.019 -3114.1867 -3114.1867 1322000 -64993.922 -64993.922 -65058.273 -65058.273 249.04447 249.04447 51931.664 51931.664 770.41309 770.41309 Loop time of 10.9551 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.282 timesteps/s, 182.564 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05272 | 0.05272 | 0.05272 | 0.0 | 0.48 Output | 3.1419e-05 | 3.1419e-05 | 3.1419e-05 | 0.0 | 0.00 Modify | 0.060633 | 0.060633 | 0.060633 | 0.0 | 0.55 Other | | 0.01146 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792330 Ave neighs/atom = 1396.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150679519769, Press = 54.3507148868872 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1322000 -64993.922 -64993.922 -65058.273 -65058.273 249.04447 249.04447 51931.664 51931.664 770.41309 770.41309 1323000 -64993.489 -64993.489 -65058.346 -65058.346 251.00205 251.00205 51897.129 51897.129 11789.98 11789.98 Loop time of 11.3308 on 1 procs for 1000 steps with 2000 atoms Performance: 7.625 ns/day, 3.147 hours/ns, 88.255 timesteps/s, 176.509 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.2 | 11.2 | 11.2 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055955 | 0.055955 | 0.055955 | 0.0 | 0.49 Output | 3.3994e-05 | 3.3994e-05 | 3.3994e-05 | 0.0 | 0.00 Modify | 0.062334 | 0.062334 | 0.062334 | 0.0 | 0.55 Other | | 0.01263 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79278e+06 ave 2.79278e+06 max 2.79278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792782 Ave neighs/atom = 1396.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150657879393, Press = 55.6417864128779 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1323000 -64993.489 -64993.489 -65058.346 -65058.346 251.00205 251.00205 51897.129 51897.129 11789.98 11789.98 1324000 -64990.48 -64990.48 -65055.408 -65055.408 251.27744 251.27744 51917.73 51917.73 5549.8376 5549.8376 Loop time of 11.0055 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.864 timesteps/s, 181.727 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058928 | 0.058928 | 0.058928 | 0.0 | 0.54 Output | 4.0046e-05 | 4.0046e-05 | 4.0046e-05 | 0.0 | 0.00 Modify | 0.061363 | 0.061363 | 0.061363 | 0.0 | 0.56 Other | | 0.01527 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79457e+06 ave 2.79457e+06 max 2.79457e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794574 Ave neighs/atom = 1397.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150814299888, Press = 54.7243385944253 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1324000 -64990.48 -64990.48 -65055.408 -65055.408 251.27744 251.27744 51917.73 51917.73 5549.8376 5549.8376 1325000 -64991.229 -64991.229 -65057.187 -65057.187 255.26722 255.26722 51883.479 51883.479 16195.204 16195.204 Loop time of 10.9927 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.054 hours/ns, 90.970 timesteps/s, 181.939 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057732 | 0.057732 | 0.057732 | 0.0 | 0.53 Output | 5.9541e-05 | 5.9541e-05 | 5.9541e-05 | 0.0 | 0.00 Modify | 0.061237 | 0.061237 | 0.061237 | 0.0 | 0.56 Other | | 0.0149 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79393e+06 ave 2.79393e+06 max 2.79393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793930 Ave neighs/atom = 1396.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150542552378, Press = 55.4282652262422 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1325000 -64991.229 -64991.229 -65057.187 -65057.187 255.26722 255.26722 51883.479 51883.479 16195.204 16195.204 1326000 -64993.405 -64993.405 -65058.697 -65058.697 252.6875 252.6875 51902.881 51902.881 9610.9374 9610.9374 Loop time of 10.9548 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.284 timesteps/s, 182.568 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052499 | 0.052499 | 0.052499 | 0.0 | 0.48 Output | 3.4054e-05 | 3.4054e-05 | 3.4054e-05 | 0.0 | 0.00 Modify | 0.060326 | 0.060326 | 0.060326 | 0.0 | 0.55 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79543e+06 ave 2.79543e+06 max 2.79543e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795428 Ave neighs/atom = 1397.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150870898895, Press = 56.1393593150646 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1326000 -64993.405 -64993.405 -65058.697 -65058.697 252.6875 252.6875 51902.881 51902.881 9610.9374 9610.9374 1327000 -64994.34 -64994.34 -65058.077 -65058.077 246.66888 246.66888 51888.185 51888.185 14437.627 14437.627 Loop time of 10.961 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.232 timesteps/s, 182.465 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052874 | 0.052874 | 0.052874 | 0.0 | 0.48 Output | 3.2481e-05 | 3.2481e-05 | 3.2481e-05 | 0.0 | 0.00 Modify | 0.060424 | 0.060424 | 0.060424 | 0.0 | 0.55 Other | | 0.01153 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79414e+06 ave 2.79414e+06 max 2.79414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794144 Ave neighs/atom = 1397.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151016577083, Press = 57.5853088534338 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1327000 -64994.34 -64994.34 -65058.077 -65058.077 246.66888 246.66888 51888.185 51888.185 14437.627 14437.627 1328000 -64993.078 -64993.078 -65057.283 -65057.283 248.47782 248.47782 51872.65 51872.65 19328.474 19328.474 Loop time of 10.9684 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.171 timesteps/s, 182.341 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052647 | 0.052647 | 0.052647 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.060244 | 0.060244 | 0.060244 | 0.0 | 0.55 Other | | 0.0115 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16566 ave 16566 max 16566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79529e+06 ave 2.79529e+06 max 2.79529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795292 Ave neighs/atom = 1397.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151038426088, Press = 57.2921833807075 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1328000 -64993.078 -64993.078 -65057.283 -65057.283 248.47782 248.47782 51872.65 51872.65 19328.474 19328.474 1329000 -64990.124 -64990.124 -65056.073 -65056.073 255.22939 255.22939 51920.611 51920.611 4660.823 4660.823 Loop time of 11.0522 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.480 timesteps/s, 180.959 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05409 | 0.05409 | 0.05409 | 0.0 | 0.49 Output | 3.2681e-05 | 3.2681e-05 | 3.2681e-05 | 0.0 | 0.00 Modify | 0.060684 | 0.060684 | 0.060684 | 0.0 | 0.55 Other | | 0.01185 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7957e+06 ave 2.7957e+06 max 2.7957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795698 Ave neighs/atom = 1397.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150773772755, Press = 56.6765557232063 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1329000 -64990.124 -64990.124 -65056.073 -65056.073 255.22939 255.22939 51920.611 51920.611 4660.823 4660.823 1330000 -64992.198 -64992.198 -65056.65 -65056.65 249.43828 249.43828 51936.079 51936.079 -470.18957 -470.18957 Loop time of 10.9719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.142 timesteps/s, 182.283 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052551 | 0.052551 | 0.052551 | 0.0 | 0.48 Output | 4.6738e-05 | 4.6738e-05 | 4.6738e-05 | 0.0 | 0.00 Modify | 0.060287 | 0.060287 | 0.060287 | 0.0 | 0.55 Other | | 0.01151 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79334e+06 ave 2.79334e+06 max 2.79334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793336 Ave neighs/atom = 1396.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150759340885, Press = 57.0128739438216 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1330000 -64992.198 -64992.198 -65056.65 -65056.65 249.43828 249.43828 51936.079 51936.079 -470.18957 -470.18957 1331000 -64991.095 -64991.095 -65058.749 -65058.749 261.82615 261.82615 51970.156 51970.156 -11217.247 -11217.247 Loop time of 10.9648 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.201 timesteps/s, 182.402 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052709 | 0.052709 | 0.052709 | 0.0 | 0.48 Output | 3.2531e-05 | 3.2531e-05 | 3.2531e-05 | 0.0 | 0.00 Modify | 0.060739 | 0.060739 | 0.060739 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79299e+06 ave 2.79299e+06 max 2.79299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792992 Ave neighs/atom = 1396.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150552175642, Press = 55.6813329293693 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1331000 -64991.095 -64991.095 -65058.749 -65058.749 261.82615 261.82615 51970.156 51970.156 -11217.247 -11217.247 1332000 -64991.385 -64991.385 -65056.35 -65056.35 251.42108 251.42108 51956.663 51956.663 -6663.3757 -6663.3757 Loop time of 10.9555 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.278 timesteps/s, 182.556 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0529 | 0.0529 | 0.0529 | 0.0 | 0.48 Output | 3.188e-05 | 3.188e-05 | 3.188e-05 | 0.0 | 0.00 Modify | 0.060256 | 0.060256 | 0.060256 | 0.0 | 0.55 Other | | 0.01147 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79105e+06 ave 2.79105e+06 max 2.79105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791048 Ave neighs/atom = 1395.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150717867405, Press = 55.9076078383669 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1332000 -64991.385 -64991.385 -65056.35 -65056.35 251.42108 251.42108 51956.663 51956.663 -6663.3757 -6663.3757 1333000 -64991.529 -64991.529 -65057.306 -65057.306 254.56395 254.56395 51981.162 51981.162 -14473.8 -14473.8 Loop time of 11.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 7.830 ns/day, 3.065 hours/ns, 90.624 timesteps/s, 181.247 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054603 | 0.054603 | 0.054603 | 0.0 | 0.49 Output | 3.1249e-05 | 3.1249e-05 | 3.1249e-05 | 0.0 | 0.00 Modify | 0.060903 | 0.060903 | 0.060903 | 0.0 | 0.55 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.792e+06 ave 2.792e+06 max 2.792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791998 Ave neighs/atom = 1395.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150801048688, Press = 55.0287359947277 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1333000 -64991.529 -64991.529 -65057.306 -65057.306 254.56395 254.56395 51981.162 51981.162 -14473.8 -14473.8 1334000 -64991.408 -64991.408 -65057.628 -65057.628 256.27907 256.27907 52021.049 52021.049 -27013.246 -27013.246 Loop time of 10.9469 on 1 procs for 1000 steps with 2000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.350 timesteps/s, 182.701 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052856 | 0.052856 | 0.052856 | 0.0 | 0.48 Output | 3.0627e-05 | 3.0627e-05 | 3.0627e-05 | 0.0 | 0.00 Modify | 0.060342 | 0.060342 | 0.060342 | 0.0 | 0.55 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79057e+06 ave 2.79057e+06 max 2.79057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790568 Ave neighs/atom = 1395.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150618426415, Press = 55.4752623048602 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1334000 -64991.408 -64991.408 -65057.628 -65057.628 256.27907 256.27907 52021.049 52021.049 -27013.246 -27013.246 1335000 -64989.61 -64989.61 -65055.601 -65055.601 255.39328 255.39328 51958.529 51958.529 -7087.1863 -7087.1863 Loop time of 10.946 on 1 procs for 1000 steps with 2000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.358 timesteps/s, 182.715 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052511 | 0.052511 | 0.052511 | 0.0 | 0.48 Output | 4.1898e-05 | 4.1898e-05 | 4.1898e-05 | 0.0 | 0.00 Modify | 0.060389 | 0.060389 | 0.060389 | 0.0 | 0.55 Other | | 0.01154 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7886e+06 ave 2.7886e+06 max 2.7886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788602 Ave neighs/atom = 1394.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150855726135, Press = 55.732323613548 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1335000 -64989.61 -64989.61 -65055.601 -65055.601 255.39328 255.39328 51958.529 51958.529 -7087.1863 -7087.1863 1336000 -64991.028 -64991.028 -65055.912 -65055.912 251.10475 251.10475 51971.679 51971.679 -11450.231 -11450.231 Loop time of 10.9844 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.038 timesteps/s, 182.076 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053104 | 0.053104 | 0.053104 | 0.0 | 0.48 Output | 0.00010093 | 0.00010093 | 0.00010093 | 0.0 | 0.00 Modify | 0.060409 | 0.060409 | 0.060409 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79152e+06 ave 2.79152e+06 max 2.79152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791522 Ave neighs/atom = 1395.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150593754878, Press = 53.7124612648512 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1336000 -64991.028 -64991.028 -65055.912 -65055.912 251.10475 251.10475 51971.679 51971.679 -11450.231 -11450.231 1337000 -64993.486 -64993.486 -65058.055 -65058.055 249.89029 249.89029 51946.061 51946.061 -3611.9656 -3611.9656 Loop time of 10.9534 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.296 timesteps/s, 182.592 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052494 | 0.052494 | 0.052494 | 0.0 | 0.48 Output | 2.9786e-05 | 2.9786e-05 | 2.9786e-05 | 0.0 | 0.00 Modify | 0.060359 | 0.060359 | 0.060359 | 0.0 | 0.55 Other | | 0.01147 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79117e+06 ave 2.79117e+06 max 2.79117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791166 Ave neighs/atom = 1395.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150826932724, Press = 53.6347998960971 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1337000 -64993.486 -64993.486 -65058.055 -65058.055 249.89029 249.89029 51946.061 51946.061 -3611.9656 -3611.9656 1338000 -64994.257 -64994.257 -65058.162 -65058.162 247.3221 247.3221 51928.063 51928.063 1886.0013 1886.0013 Loop time of 10.9565 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.270 timesteps/s, 182.540 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052982 | 0.052982 | 0.052982 | 0.0 | 0.48 Output | 2.8984e-05 | 2.8984e-05 | 2.8984e-05 | 0.0 | 0.00 Modify | 0.060556 | 0.060556 | 0.060556 | 0.0 | 0.55 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7924e+06 ave 2.7924e+06 max 2.7924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792404 Ave neighs/atom = 1396.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150906582955, Press = 52.1804882988609 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1338000 -64994.257 -64994.257 -65058.162 -65058.162 247.3221 247.3221 51928.063 51928.063 1886.0013 1886.0013 1339000 -64991.995 -64991.995 -65056.922 -65056.922 251.27394 251.27394 51900.665 51900.665 10745.037 10745.037 Loop time of 11.0247 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.705 timesteps/s, 181.411 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058017 | 0.058017 | 0.058017 | 0.0 | 0.53 Output | 3.0718e-05 | 3.0718e-05 | 3.0718e-05 | 0.0 | 0.00 Modify | 0.061241 | 0.061241 | 0.061241 | 0.0 | 0.56 Other | | 0.01494 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7931e+06 ave 2.7931e+06 max 2.7931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793102 Ave neighs/atom = 1396.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151040229597, Press = 54.2480696104705 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1339000 -64991.995 -64991.995 -65056.922 -65056.922 251.27394 251.27394 51900.665 51900.665 10745.037 10745.037 1340000 -64989.907 -64989.907 -65054.928 -65054.928 251.6346 251.6346 51921.525 51921.525 4519.6263 4519.6263 Loop time of 10.9719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.142 timesteps/s, 182.284 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053184 | 0.053184 | 0.053184 | 0.0 | 0.48 Output | 5.0414e-05 | 5.0414e-05 | 5.0414e-05 | 0.0 | 0.00 Modify | 0.060499 | 0.060499 | 0.060499 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79452e+06 ave 2.79452e+06 max 2.79452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794522 Ave neighs/atom = 1397.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.151259723797, Press = 52.0874507959936 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1340000 -64989.907 -64989.907 -65054.928 -65054.928 251.6346 251.6346 51921.525 51921.525 4519.6263 4519.6263 1341000 -64992.364 -64992.364 -65056.151 -65056.151 246.86232 246.86232 51904.652 51904.652 9500.6244 9500.6244 Loop time of 11.0036 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.879 timesteps/s, 181.759 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055532 | 0.055532 | 0.055532 | 0.0 | 0.50 Output | 0.00012296 | 0.00012296 | 0.00012296 | 0.0 | 0.00 Modify | 0.061015 | 0.061015 | 0.061015 | 0.0 | 0.55 Other | | 0.01311 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79343e+06 ave 2.79343e+06 max 2.79343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793430 Ave neighs/atom = 1396.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150893662079, Press = 50.6664310478187 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1341000 -64992.364 -64992.364 -65056.151 -65056.151 246.86232 246.86232 51904.652 51904.652 9500.6244 9500.6244 1342000 -64994.805 -64994.805 -65058.437 -65058.437 246.26344 246.26344 51890.19 51890.19 13726.165 13726.165 Loop time of 11.0253 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.700 timesteps/s, 181.400 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058046 | 0.058046 | 0.058046 | 0.0 | 0.53 Output | 5.2869e-05 | 5.2869e-05 | 5.2869e-05 | 0.0 | 0.00 Modify | 0.061221 | 0.061221 | 0.061221 | 0.0 | 0.56 Other | | 0.0147 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79429e+06 ave 2.79429e+06 max 2.79429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794286 Ave neighs/atom = 1397.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150603685934, Press = 53.7085749751257 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1342000 -64994.805 -64994.805 -65058.437 -65058.437 246.26344 246.26344 51890.19 51890.19 13726.165 13726.165 1343000 -64990.725 -64990.725 -65058.475 -65058.475 262.201 262.201 51926.007 51926.007 2697.9751 2697.9751 Loop time of 11.0152 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.783 timesteps/s, 181.566 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055942 | 0.055942 | 0.055942 | 0.0 | 0.51 Output | 2.9795e-05 | 2.9795e-05 | 2.9795e-05 | 0.0 | 0.00 Modify | 0.061077 | 0.061077 | 0.061077 | 0.0 | 0.55 Other | | 0.01346 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79506e+06 ave 2.79506e+06 max 2.79506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795060 Ave neighs/atom = 1397.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150790750944, Press = 51.843292864429 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1343000 -64990.725 -64990.725 -65058.475 -65058.475 262.201 262.201 51926.007 51926.007 2697.9751 2697.9751 1344000 -64990.797 -64990.797 -65058.362 -65058.362 261.48316 261.48316 51928.16 51928.16 1954.6192 1954.6192 Loop time of 10.9727 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.136 timesteps/s, 182.271 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053163 | 0.053163 | 0.053163 | 0.0 | 0.48 Output | 3.208e-05 | 3.208e-05 | 3.208e-05 | 0.0 | 0.00 Modify | 0.060708 | 0.060708 | 0.060708 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79348e+06 ave 2.79348e+06 max 2.79348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793484 Ave neighs/atom = 1396.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150855541735, Press = 49.6142260809513 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1344000 -64990.797 -64990.797 -65058.362 -65058.362 261.48316 261.48316 51928.16 51928.16 1954.6192 1954.6192 1345000 -64992.088 -64992.088 -65057.526 -65057.526 253.25267 253.25267 51937.436 51937.436 -926.06997 -926.06997 Loop time of 10.9994 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.914 timesteps/s, 181.828 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053437 | 0.053437 | 0.053437 | 0.0 | 0.49 Output | 5.7027e-05 | 5.7027e-05 | 5.7027e-05 | 0.0 | 0.00 Modify | 0.060572 | 0.060572 | 0.060572 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79312e+06 ave 2.79312e+06 max 2.79312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793122 Ave neighs/atom = 1396.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150412057897, Press = 48.3792186502529 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1345000 -64992.088 -64992.088 -65057.526 -65057.526 253.25267 253.25267 51937.436 51937.436 -926.06997 -926.06997 1346000 -64995.805 -64995.805 -65058.433 -65058.433 242.3754 242.3754 51957.725 51957.725 -7311.1302 -7311.1302 Loop time of 11.0031 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.056 hours/ns, 90.883 timesteps/s, 181.767 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053651 | 0.053651 | 0.053651 | 0.0 | 0.49 Output | 6.0683e-05 | 6.0683e-05 | 6.0683e-05 | 0.0 | 0.00 Modify | 0.0608 | 0.0608 | 0.0608 | 0.0 | 0.55 Other | | 0.01184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79253e+06 ave 2.79253e+06 max 2.79253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792530 Ave neighs/atom = 1396.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150148489775, Press = 48.7270970830165 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1346000 -64995.805 -64995.805 -65058.433 -65058.433 242.3754 242.3754 51957.725 51957.725 -7311.1302 -7311.1302 1347000 -64993.372 -64993.372 -65058.021 -65058.021 250.19677 250.19677 51941.769 51941.769 -2048.9776 -2048.9776 Loop time of 10.9771 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.099 timesteps/s, 182.198 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052339 | 0.052339 | 0.052339 | 0.0 | 0.48 Output | 3.5366e-05 | 3.5366e-05 | 3.5366e-05 | 0.0 | 0.00 Modify | 0.060392 | 0.060392 | 0.060392 | 0.0 | 0.55 Other | | 0.01155 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79175e+06 ave 2.79175e+06 max 2.79175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791754 Ave neighs/atom = 1395.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14973406454, Press = 50.3016969357958 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1347000 -64993.372 -64993.372 -65058.021 -65058.021 250.19677 250.19677 51941.769 51941.769 -2048.9776 -2048.9776 1348000 -64987.845 -64987.845 -65056.023 -65056.023 263.85696 263.85696 51958.63 51958.63 -7150.0442 -7150.0442 Loop time of 10.9823 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.055 timesteps/s, 182.111 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053052 | 0.053052 | 0.053052 | 0.0 | 0.48 Output | 3.156e-05 | 3.156e-05 | 3.156e-05 | 0.0 | 0.00 Modify | 0.060333 | 0.060333 | 0.060333 | 0.0 | 0.55 Other | | 0.01152 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79252e+06 ave 2.79252e+06 max 2.79252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792518 Ave neighs/atom = 1396.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149635566622, Press = 53.1625344564466 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1348000 -64987.845 -64987.845 -65056.023 -65056.023 263.85696 263.85696 51958.63 51958.63 -7150.0442 -7150.0442 1349000 -64987.899 -64987.899 -65055.701 -65055.701 262.4008 262.4008 51980.197 51980.197 -13748.616 -13748.616 Loop time of 10.9786 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.050 hours/ns, 91.086 timesteps/s, 182.173 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053993 | 0.053993 | 0.053993 | 0.0 | 0.49 Output | 6.6695e-05 | 6.6695e-05 | 6.6695e-05 | 0.0 | 0.00 Modify | 0.061172 | 0.061172 | 0.061172 | 0.0 | 0.56 Other | | 0.01204 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7916e+06 ave 2.7916e+06 max 2.7916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791598 Ave neighs/atom = 1395.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149658445824, Press = 53.3792938460279 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1349000 -64987.899 -64987.899 -65055.701 -65055.701 262.4008 262.4008 51980.197 51980.197 -13748.616 -13748.616 1350000 -64993.537 -64993.537 -65057.674 -65057.674 248.21393 248.21393 51954.795 51954.795 -6319.1732 -6319.1732 Loop time of 10.965 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.199 timesteps/s, 182.399 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053459 | 0.053459 | 0.053459 | 0.0 | 0.49 Output | 3.1709e-05 | 3.1709e-05 | 3.1709e-05 | 0.0 | 0.00 Modify | 0.06062 | 0.06062 | 0.06062 | 0.0 | 0.55 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79074e+06 ave 2.79074e+06 max 2.79074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790738 Ave neighs/atom = 1395.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149400584885, Press = 50.5754550722851 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1350000 -64993.537 -64993.537 -65057.674 -65057.674 248.21393 248.21393 51954.795 51954.795 -6319.1732 -6319.1732 1351000 -64993.597 -64993.597 -65058.094 -65058.094 249.60955 249.60955 51961.574 51961.574 -8421.3859 -8421.3859 Loop time of 11.0021 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.892 timesteps/s, 181.783 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053513 | 0.053513 | 0.053513 | 0.0 | 0.49 Output | 2.9696e-05 | 2.9696e-05 | 2.9696e-05 | 0.0 | 0.00 Modify | 0.060511 | 0.060511 | 0.060511 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791940 Ave neighs/atom = 1395.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149487096646, Press = 51.9793797315982 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1351000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1351000 -64993.597 -64993.597 -65058.094 -65058.094 249.60955 249.60955 51961.574 51961.574 -8421.3859 -8421.3859 1352000 -64993.091 -64993.091 -65058.976 -65058.976 254.98133 254.98133 51936.39 51936.39 -995.05017 -995.05017 Loop time of 10.9755 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.112 timesteps/s, 182.224 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053426 | 0.053426 | 0.053426 | 0.0 | 0.49 Output | 6.5723e-05 | 6.5723e-05 | 6.5723e-05 | 0.0 | 0.00 Modify | 0.060532 | 0.060532 | 0.060532 | 0.0 | 0.55 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79133e+06 ave 2.79133e+06 max 2.79133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791332 Ave neighs/atom = 1395.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149446034301, Press = 50.5299736504889 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1352000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1352000 -64993.091 -64993.091 -65058.976 -65058.976 254.98133 254.98133 51936.39 51936.39 -995.05017 -995.05017 1353000 -64991.669 -64991.669 -65056.79 -65056.79 252.02729 252.02729 51922.193 51922.193 4018.9461 4018.9461 Loop time of 11.0059 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.861 timesteps/s, 181.721 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.878 | 10.878 | 10.878 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053992 | 0.053992 | 0.053992 | 0.0 | 0.49 Output | 3.3793e-05 | 3.3793e-05 | 3.3793e-05 | 0.0 | 0.00 Modify | 0.061538 | 0.061538 | 0.061538 | 0.0 | 0.56 Other | | 0.01207 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79285e+06 ave 2.79285e+06 max 2.79285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792854 Ave neighs/atom = 1396.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149397906332, Press = 50.6578296964843 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1353000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1353000 -64991.669 -64991.669 -65056.79 -65056.79 252.02729 252.02729 51922.193 51922.193 4018.9461 4018.9461 1354000 -64993.042 -64993.042 -65057.67 -65057.67 250.11783 250.11783 51907.893 51907.893 8270.9724 8270.9724 Loop time of 10.9935 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.963 timesteps/s, 181.926 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053915 | 0.053915 | 0.053915 | 0.0 | 0.49 Output | 3.0697e-05 | 3.0697e-05 | 3.0697e-05 | 0.0 | 0.00 Modify | 0.060963 | 0.060963 | 0.060963 | 0.0 | 0.55 Other | | 0.0116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79356e+06 ave 2.79356e+06 max 2.79356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793564 Ave neighs/atom = 1396.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149226637942, Press = 51.7136315047018 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1354000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1354000 -64993.042 -64993.042 -65057.67 -65057.67 250.11783 250.11783 51907.893 51907.893 8270.9724 8270.9724 1355000 -64992.257 -64992.257 -65057.823 -65057.823 253.74849 253.74849 51879.47 51879.47 17140.848 17140.848 Loop time of 10.9943 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.956 timesteps/s, 181.912 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054165 | 0.054165 | 0.054165 | 0.0 | 0.49 Output | 5.9221e-05 | 5.9221e-05 | 5.9221e-05 | 0.0 | 0.00 Modify | 0.060754 | 0.060754 | 0.060754 | 0.0 | 0.55 Other | | 0.01178 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79408e+06 ave 2.79408e+06 max 2.79408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794080 Ave neighs/atom = 1397.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149316880927, Press = 53.8046842607446 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1355000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1355000 -64992.257 -64992.257 -65057.823 -65057.823 253.74849 253.74849 51879.47 51879.47 17140.848 17140.848 1356000 -64990.552 -64990.552 -65057.094 -65057.094 257.52284 257.52284 51822.86 51822.86 35453.49 35453.49 Loop time of 11.0004 on 1 procs for 1000 steps with 2000 atoms Performance: 7.854 ns/day, 3.056 hours/ns, 90.906 timesteps/s, 181.811 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053306 | 0.053306 | 0.053306 | 0.0 | 0.48 Output | 2.9786e-05 | 2.9786e-05 | 2.9786e-05 | 0.0 | 0.00 Modify | 0.060588 | 0.060588 | 0.060588 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79551e+06 ave 2.79551e+06 max 2.79551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795510 Ave neighs/atom = 1397.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149429696925, Press = 54.2166791356854 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1356000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1356000 -64990.552 -64990.552 -65057.094 -65057.094 257.52284 257.52284 51822.86 51822.86 35453.49 35453.49 1357000 -64991.387 -64991.387 -65057.837 -65057.837 257.16883 257.16883 51894.113 51894.113 12611.003 12611.003 Loop time of 10.9788 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.050 hours/ns, 91.085 timesteps/s, 182.170 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053494 | 0.053494 | 0.053494 | 0.0 | 0.49 Output | 2.7571e-05 | 2.7571e-05 | 2.7571e-05 | 0.0 | 0.00 Modify | 0.060547 | 0.060547 | 0.060547 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16562 ave 16562 max 16562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79821e+06 ave 2.79821e+06 max 2.79821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2798210 Ave neighs/atom = 1399.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149555651157, Press = 54.2315832576386 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1357000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1357000 -64991.387 -64991.387 -65057.837 -65057.837 257.16883 257.16883 51894.113 51894.113 12611.003 12611.003 1358000 -64991.999 -64991.999 -65058.606 -65058.606 257.77616 257.77616 51911.683 51911.683 6984.1592 6984.1592 Loop time of 10.981 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.067 timesteps/s, 182.134 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053612 | 0.053612 | 0.053612 | 0.0 | 0.49 Output | 3.0667e-05 | 3.0667e-05 | 3.0667e-05 | 0.0 | 0.00 Modify | 0.060469 | 0.060469 | 0.060469 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79461e+06 ave 2.79461e+06 max 2.79461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794606 Ave neighs/atom = 1397.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149812359719, Press = 55.3822065975226 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1358000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1358000 -64991.999 -64991.999 -65058.606 -65058.606 257.77616 257.77616 51911.683 51911.683 6984.1592 6984.1592 1359000 -64993.25 -64993.25 -65058.766 -65058.766 253.55581 253.55581 51901.396 51901.396 10010.716 10010.716 Loop time of 10.9657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.193 timesteps/s, 182.386 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053785 | 0.053785 | 0.053785 | 0.0 | 0.49 Output | 3.186e-05 | 3.186e-05 | 3.186e-05 | 0.0 | 0.00 Modify | 0.060523 | 0.060523 | 0.060523 | 0.0 | 0.55 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79366e+06 ave 2.79366e+06 max 2.79366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793664 Ave neighs/atom = 1396.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149840898384, Press = 56.1418420424568 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1359000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1359000 -64993.25 -64993.25 -65058.766 -65058.766 253.55581 253.55581 51901.396 51901.396 10010.716 10010.716 1360000 -64990.748 -64990.748 -65056.448 -65056.448 254.26821 254.26821 51930.156 51930.156 1530.056 1530.056 Loop time of 10.972 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.141 timesteps/s, 182.282 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054359 | 0.054359 | 0.054359 | 0.0 | 0.50 Output | 2.8884e-05 | 2.8884e-05 | 2.8884e-05 | 0.0 | 0.00 Modify | 0.060477 | 0.060477 | 0.060477 | 0.0 | 0.55 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79467e+06 ave 2.79467e+06 max 2.79467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794670 Ave neighs/atom = 1397.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149643962113, Press = 58.8540375320364 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1360000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1360000 -64990.748 -64990.748 -65056.448 -65056.448 254.26821 254.26821 51930.156 51930.156 1530.056 1530.056 1361000 -64992.777 -64992.777 -65057.502 -65057.502 250.49227 250.49227 51936.346 51936.346 -666.93521 -666.93521 Loop time of 11.2086 on 1 procs for 1000 steps with 2000 atoms Performance: 7.708 ns/day, 3.113 hours/ns, 89.218 timesteps/s, 178.435 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.077 | 11.077 | 11.077 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055102 | 0.055102 | 0.055102 | 0.0 | 0.49 Output | 5.5914e-05 | 5.5914e-05 | 5.5914e-05 | 0.0 | 0.00 Modify | 0.063676 | 0.063676 | 0.063676 | 0.0 | 0.57 Other | | 0.01296 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7933e+06 ave 2.7933e+06 max 2.7933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793298 Ave neighs/atom = 1396.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149822115488, Press = 57.1031074172358 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1361000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1361000 -64992.777 -64992.777 -65057.502 -65057.502 250.49227 250.49227 51936.346 51936.346 -666.93521 -666.93521 1362000 -64992.381 -64992.381 -65056.46 -65056.46 247.98897 247.98897 51952.369 51952.369 -5424.8821 -5424.8821 Loop time of 10.9706 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.152 timesteps/s, 182.305 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053995 | 0.053995 | 0.053995 | 0.0 | 0.49 Output | 9.4136e-05 | 9.4136e-05 | 9.4136e-05 | 0.0 | 0.00 Modify | 0.060499 | 0.060499 | 0.060499 | 0.0 | 0.55 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79263e+06 ave 2.79263e+06 max 2.79263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792634 Ave neighs/atom = 1396.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149851878769, Press = 58.5773856881495 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1362000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1362000 -64992.381 -64992.381 -65056.46 -65056.46 247.98897 247.98897 51952.369 51952.369 -5424.8821 -5424.8821 1363000 -64996.437 -64996.437 -65059.553 -65059.553 244.26608 244.26608 51981.15 51981.15 -15014.085 -15014.085 Loop time of 10.9615 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.229 timesteps/s, 182.457 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053635 | 0.053635 | 0.053635 | 0.0 | 0.49 Output | 3.5377e-05 | 3.5377e-05 | 3.5377e-05 | 0.0 | 0.00 Modify | 0.060729 | 0.060729 | 0.060729 | 0.0 | 0.55 Other | | 0.01188 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79197e+06 ave 2.79197e+06 max 2.79197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791974 Ave neighs/atom = 1395.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149717908441, Press = 55.5216325565382 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1363000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1363000 -64996.437 -64996.437 -65059.553 -65059.553 244.26608 244.26608 51981.15 51981.15 -15014.085 -15014.085 1364000 -64989.999 -64989.999 -65056.104 -65056.104 255.83202 255.83202 51969.974 51969.974 -10634.712 -10634.712 Loop time of 10.9653 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.197 timesteps/s, 182.394 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053242 | 0.053242 | 0.053242 | 0.0 | 0.49 Output | 3.0307e-05 | 3.0307e-05 | 3.0307e-05 | 0.0 | 0.00 Modify | 0.061106 | 0.061106 | 0.061106 | 0.0 | 0.56 Other | | 0.01211 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79055e+06 ave 2.79055e+06 max 2.79055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790552 Ave neighs/atom = 1395.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149476732123, Press = 52.0300116373484 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1364000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1364000 -64989.999 -64989.999 -65056.104 -65056.104 255.83202 255.83202 51969.974 51969.974 -10634.712 -10634.712 1365000 -64990.293 -64990.293 -65056.064 -65056.064 254.53842 254.53842 51989.262 51989.262 -16880.5 -16880.5 Loop time of 11.1304 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.844 timesteps/s, 179.688 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.003 | 11.003 | 11.003 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 0.48 Output | 3.3453e-05 | 3.3453e-05 | 3.3453e-05 | 0.0 | 0.00 Modify | 0.061315 | 0.061315 | 0.061315 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7911e+06 ave 2.7911e+06 max 2.7911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791104 Ave neighs/atom = 1395.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14899598574, Press = 48.8513316200387 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1365000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1365000 -64990.293 -64990.293 -65056.064 -65056.064 254.53842 254.53842 51989.262 51989.262 -16880.5 -16880.5 1366000 -64991.347 -64991.347 -65056.756 -65056.756 253.14096 253.14096 51937.82 51937.82 -859.79874 -859.79874 Loop time of 10.9542 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.289 timesteps/s, 182.578 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053209 | 0.053209 | 0.053209 | 0.0 | 0.49 Output | 3.178e-05 | 3.178e-05 | 3.178e-05 | 0.0 | 0.00 Modify | 0.060509 | 0.060509 | 0.060509 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16514 ave 16514 max 16514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78981e+06 ave 2.78981e+06 max 2.78981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789806 Ave neighs/atom = 1394.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149309992295, Press = 48.6045307716137 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1366000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1366000 -64991.347 -64991.347 -65056.756 -65056.756 253.14096 253.14096 51937.82 51937.82 -859.79874 -859.79874 1367000 -64992.838 -64992.838 -65058.437 -65058.437 253.8762 253.8762 51936.174 51936.174 -584.49182 -584.49182 Loop time of 10.954 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.291 timesteps/s, 182.581 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053568 | 0.053568 | 0.053568 | 0.0 | 0.49 Output | 2.9796e-05 | 2.9796e-05 | 2.9796e-05 | 0.0 | 0.00 Modify | 0.060549 | 0.060549 | 0.060549 | 0.0 | 0.55 Other | | 0.01176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79262e+06 ave 2.79262e+06 max 2.79262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792616 Ave neighs/atom = 1396.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149489880339, Press = 45.8427902008753 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1367000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1367000 -64992.838 -64992.838 -65058.437 -65058.437 253.8762 253.8762 51936.174 51936.174 -584.49182 -584.49182 1368000 -64991.218 -64991.218 -65057.046 -65057.046 254.7594 254.7594 51931.199 51931.199 1028.4109 1028.4109 Loop time of 10.9603 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.239 timesteps/s, 182.477 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053491 | 0.053491 | 0.053491 | 0.0 | 0.49 Output | 3.0837e-05 | 3.0837e-05 | 3.0837e-05 | 0.0 | 0.00 Modify | 0.060353 | 0.060353 | 0.060353 | 0.0 | 0.55 Other | | 0.01184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79279e+06 ave 2.79279e+06 max 2.79279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792792 Ave neighs/atom = 1396.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149375404188, Press = 47.3050974480085 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1368000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1368000 -64991.218 -64991.218 -65057.046 -65057.046 254.7594 254.7594 51931.199 51931.199 1028.4109 1028.4109 1369000 -64992.494 -64992.494 -65057.922 -65057.922 253.21362 253.21362 51917.265 51917.265 5259.3326 5259.3326 Loop time of 10.968 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.174 timesteps/s, 182.348 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053195 | 0.053195 | 0.053195 | 0.0 | 0.49 Output | 3.0277e-05 | 3.0277e-05 | 3.0277e-05 | 0.0 | 0.00 Modify | 0.060352 | 0.060352 | 0.060352 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79299e+06 ave 2.79299e+06 max 2.79299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792986 Ave neighs/atom = 1396.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149443824426, Press = 45.0578801044594 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1369000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1369000 -64992.494 -64992.494 -65057.922 -65057.922 253.21362 253.21362 51917.265 51917.265 5259.3326 5259.3326 1370000 -64992.596 -64992.596 -65057.156 -65057.156 249.85303 249.85303 51900.899 51900.899 10495.182 10495.182 Loop time of 10.9596 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.244 timesteps/s, 182.489 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053118 | 0.053118 | 0.053118 | 0.0 | 0.48 Output | 3.1679e-05 | 3.1679e-05 | 3.1679e-05 | 0.0 | 0.00 Modify | 0.06027 | 0.06027 | 0.06027 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79356e+06 ave 2.79356e+06 max 2.79356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793556 Ave neighs/atom = 1396.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149443714772, Press = 47.9100053593004 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1370000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1370000 -64992.596 -64992.596 -65057.156 -65057.156 249.85303 249.85303 51900.899 51900.899 10495.182 10495.182 1371000 -64994.07 -64994.07 -65058.523 -65058.523 249.43999 249.43999 51860.406 51860.406 22986.922 22986.922 Loop time of 10.9523 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.305 timesteps/s, 182.611 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053275 | 0.053275 | 0.053275 | 0.0 | 0.49 Output | 3.1008e-05 | 3.1008e-05 | 3.1008e-05 | 0.0 | 0.00 Modify | 0.060368 | 0.060368 | 0.060368 | 0.0 | 0.55 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79447e+06 ave 2.79447e+06 max 2.79447e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794466 Ave neighs/atom = 1397.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149679546809, Press = 50.8063377416003 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1371000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1371000 -64994.07 -64994.07 -65058.523 -65058.523 249.43999 249.43999 51860.406 51860.406 22986.922 22986.922 1372000 -64991.133 -64991.133 -65056.896 -65056.896 254.50984 254.50984 51902.941 51902.941 9925.3931 9925.3931 Loop time of 11.3178 on 1 procs for 1000 steps with 2000 atoms Performance: 7.634 ns/day, 3.144 hours/ns, 88.356 timesteps/s, 176.712 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056911 | 0.056911 | 0.056911 | 0.0 | 0.50 Output | 4.0365e-05 | 4.0365e-05 | 4.0365e-05 | 0.0 | 0.00 Modify | 0.064969 | 0.064969 | 0.064969 | 0.0 | 0.57 Other | | 0.0137 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79638e+06 ave 2.79638e+06 max 2.79638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796380 Ave neighs/atom = 1398.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149808788154, Press = 51.8519793148951 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1372000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1372000 -64991.133 -64991.133 -65056.896 -65056.896 254.50984 254.50984 51902.941 51902.941 9925.3931 9925.3931 1373000 -64993.434 -64993.434 -65058.388 -65058.388 251.37775 251.37775 51918.258 51918.258 4820.1516 4820.1516 Loop time of 11.0963 on 1 procs for 1000 steps with 2000 atoms Performance: 7.786 ns/day, 3.082 hours/ns, 90.121 timesteps/s, 180.241 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.56 Output | 5.0715e-05 | 5.0715e-05 | 5.0715e-05 | 0.0 | 0.00 Modify | 0.070602 | 0.070602 | 0.070602 | 0.0 | 0.64 Other | | 0.01853 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79456e+06 ave 2.79456e+06 max 2.79456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794558 Ave neighs/atom = 1397.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149956756814, Press = 53.5550192984252 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1373000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1373000 -64993.434 -64993.434 -65058.388 -65058.388 251.37775 251.37775 51918.258 51918.258 4820.1516 4820.1516 1374000 -64991.241 -64991.241 -65059.148 -65059.148 262.80753 262.80753 51930.766 51930.766 879.63857 879.63857 Loop time of 11.0411 on 1 procs for 1000 steps with 2000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.571 timesteps/s, 181.141 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058741 | 0.058741 | 0.058741 | 0.0 | 0.53 Output | 4.287e-05 | 4.287e-05 | 4.287e-05 | 0.0 | 0.00 Modify | 0.069117 | 0.069117 | 0.069117 | 0.0 | 0.63 Other | | 0.01731 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79362e+06 ave 2.79362e+06 max 2.79362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793622 Ave neighs/atom = 1396.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149605552515, Press = 54.2557268111322 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1374000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1374000 -64991.241 -64991.241 -65059.148 -65059.148 262.80753 262.80753 51930.766 51930.766 879.63857 879.63857 1375000 -64993.351 -64993.351 -65059.649 -65059.649 256.57863 256.57863 51959.666 51959.666 -8189.3537 -8189.3537 Loop time of 11.0572 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.071 hours/ns, 90.439 timesteps/s, 180.878 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059136 | 0.059136 | 0.059136 | 0.0 | 0.53 Output | 4.0936e-05 | 4.0936e-05 | 4.0936e-05 | 0.0 | 0.00 Modify | 0.068648 | 0.068648 | 0.068648 | 0.0 | 0.62 Other | | 0.01751 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79292e+06 ave 2.79292e+06 max 2.79292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792924 Ave neighs/atom = 1396.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149760132973, Press = 53.2722486330227 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1375000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1375000 -64993.351 -64993.351 -65059.649 -65059.649 256.57863 256.57863 51959.666 51959.666 -8189.3537 -8189.3537 1376000 -64994.476 -64994.476 -65059.805 -65059.805 252.83014 252.83014 51950.173 51950.173 -5292.4356 -5292.4356 Loop time of 11.0399 on 1 procs for 1000 steps with 2000 atoms Performance: 7.826 ns/day, 3.067 hours/ns, 90.580 timesteps/s, 181.161 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059381 | 0.059381 | 0.059381 | 0.0 | 0.54 Output | 3.759e-05 | 3.759e-05 | 3.759e-05 | 0.0 | 0.00 Modify | 0.068685 | 0.068685 | 0.068685 | 0.0 | 0.62 Other | | 0.01738 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79148e+06 ave 2.79148e+06 max 2.79148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791476 Ave neighs/atom = 1395.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149949988571, Press = 54.2356989009209 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1376000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1376000 -64994.476 -64994.476 -65059.805 -65059.805 252.83014 252.83014 51950.173 51950.173 -5292.4356 -5292.4356 1377000 -64992.133 -64992.133 -65057.516 -65057.516 253.03702 253.03702 51973.663 51973.663 -12060.632 -12060.632 Loop time of 11.0353 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.065 hours/ns, 90.618 timesteps/s, 181.236 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058208 | 0.058208 | 0.058208 | 0.0 | 0.53 Output | 3.1819e-05 | 3.1819e-05 | 3.1819e-05 | 0.0 | 0.00 Modify | 0.067848 | 0.067848 | 0.067848 | 0.0 | 0.61 Other | | 0.01695 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79218e+06 ave 2.79218e+06 max 2.79218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792182 Ave neighs/atom = 1396.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149749899924, Press = 52.2879724635568 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1377000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1377000 -64992.133 -64992.133 -65057.516 -65057.516 253.03702 253.03702 51973.663 51973.663 -12060.632 -12060.632 1378000 -64989.713 -64989.713 -65056.298 -65056.298 257.68776 257.68776 51972.458 51972.458 -11711.314 -11711.314 Loop time of 11.0425 on 1 procs for 1000 steps with 2000 atoms Performance: 7.824 ns/day, 3.067 hours/ns, 90.559 timesteps/s, 181.118 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058959 | 0.058959 | 0.058959 | 0.0 | 0.53 Output | 3.7961e-05 | 3.7961e-05 | 3.7961e-05 | 0.0 | 0.00 Modify | 0.068338 | 0.068338 | 0.068338 | 0.0 | 0.62 Other | | 0.01722 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79081e+06 ave 2.79081e+06 max 2.79081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790812 Ave neighs/atom = 1395.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149574591539, Press = 49.3028014411426 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1378000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1378000 -64989.713 -64989.713 -65056.298 -65056.298 257.68776 257.68776 51972.458 51972.458 -11711.314 -11711.314 1379000 -64991.397 -64991.397 -65057.703 -65057.703 256.61055 256.61055 51975.916 51975.916 -13030.467 -13030.467 Loop time of 11.0172 on 1 procs for 1000 steps with 2000 atoms Performance: 7.842 ns/day, 3.060 hours/ns, 90.768 timesteps/s, 181.535 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056251 | 0.056251 | 0.056251 | 0.0 | 0.51 Output | 3.6288e-05 | 3.6288e-05 | 3.6288e-05 | 0.0 | 0.00 Modify | 0.066492 | 0.066492 | 0.066492 | 0.0 | 0.60 Other | | 0.01556 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79101e+06 ave 2.79101e+06 max 2.79101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791014 Ave neighs/atom = 1395.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149872729138, Press = 47.2606704350256 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1379000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1379000 -64991.397 -64991.397 -65057.703 -65057.703 256.61055 256.61055 51975.916 51975.916 -13030.467 -13030.467 1380000 -64992.453 -64992.453 -65058.726 -65058.726 256.48357 256.48357 51960.994 51960.994 -8414.332 -8414.332 Loop time of 11.0151 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.785 timesteps/s, 181.569 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055366 | 0.055366 | 0.055366 | 0.0 | 0.50 Output | 3.762e-05 | 3.762e-05 | 3.762e-05 | 0.0 | 0.00 Modify | 0.066029 | 0.066029 | 0.066029 | 0.0 | 0.60 Other | | 0.01485 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79098e+06 ave 2.79098e+06 max 2.79098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790982 Ave neighs/atom = 1395.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149871873707, Press = 45.0411034694697 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1380000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1380000 -64992.453 -64992.453 -65058.726 -65058.726 256.48357 256.48357 51960.994 51960.994 -8414.332 -8414.332 1381000 -64993.09 -64993.09 -65058.979 -65058.979 254.99593 254.99593 51933.567 51933.567 -158.88626 -158.88626 Loop time of 11.0122 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.808 timesteps/s, 181.616 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055074 | 0.055074 | 0.055074 | 0.0 | 0.50 Output | 3.9974e-05 | 3.9974e-05 | 3.9974e-05 | 0.0 | 0.00 Modify | 0.066141 | 0.066141 | 0.066141 | 0.0 | 0.60 Other | | 0.01466 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79132e+06 ave 2.79132e+06 max 2.79132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791324 Ave neighs/atom = 1395.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149656614365, Press = 43.4885578985508 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1381000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1381000 -64993.09 -64993.09 -65058.979 -65058.979 254.99593 254.99593 51933.567 51933.567 -158.88626 -158.88626 1382000 -64991.878 -64991.878 -65059.023 -65059.023 259.8586 259.8586 51916.915 51916.915 5405.7299 5405.7299 Loop time of 11.007 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.058 hours/ns, 90.851 timesteps/s, 181.702 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05514 | 0.05514 | 0.05514 | 0.0 | 0.50 Output | 3.734e-05 | 3.734e-05 | 3.734e-05 | 0.0 | 0.00 Modify | 0.065288 | 0.065288 | 0.065288 | 0.0 | 0.59 Other | | 0.01464 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79292e+06 ave 2.79292e+06 max 2.79292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792922 Ave neighs/atom = 1396.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149753505162, Press = 40.8851395469754 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1382000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1382000 -64991.878 -64991.878 -65059.023 -65059.023 259.8586 259.8586 51916.915 51916.915 5405.7299 5405.7299 1383000 -64990.419 -64990.419 -65056.513 -65056.513 255.78964 255.78964 51919.704 51919.704 5067.2741 5067.2741 Loop time of 11.0043 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.873 timesteps/s, 181.747 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054961 | 0.054961 | 0.054961 | 0.0 | 0.50 Output | 3.6749e-05 | 3.6749e-05 | 3.6749e-05 | 0.0 | 0.00 Modify | 0.065395 | 0.065395 | 0.065395 | 0.0 | 0.59 Other | | 0.01461 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79372e+06 ave 2.79372e+06 max 2.79372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793722 Ave neighs/atom = 1396.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149640099002, Press = 39.2096202668475 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1383000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1383000 -64990.419 -64990.419 -65056.513 -65056.513 255.78964 255.78964 51919.704 51919.704 5067.2741 5067.2741 1384000 -64992.297 -64992.297 -65059.197 -65059.197 258.90845 258.90845 51927.622 51927.622 2058.0762 2058.0762 Loop time of 11.0124 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.806 timesteps/s, 181.613 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055433 | 0.055433 | 0.055433 | 0.0 | 0.50 Output | 5.5524e-05 | 5.5524e-05 | 5.5524e-05 | 0.0 | 0.00 Modify | 0.065727 | 0.065727 | 0.065727 | 0.0 | 0.60 Other | | 0.01487 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793324 Ave neighs/atom = 1396.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149713785651, Press = 38.0606307959554 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1384000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1384000 -64992.297 -64992.297 -65059.197 -65059.197 258.90845 258.90845 51927.622 51927.622 2058.0762 2058.0762 1385000 -64994.187 -64994.187 -65058.23 -65058.23 247.85389 247.85389 51887.004 51887.004 14653.19 14653.19 Loop time of 11.0119 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.811 timesteps/s, 181.622 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055445 | 0.055445 | 0.055445 | 0.0 | 0.50 Output | 3.6749e-05 | 3.6749e-05 | 3.6749e-05 | 0.0 | 0.00 Modify | 0.065346 | 0.065346 | 0.065346 | 0.0 | 0.59 Other | | 0.01467 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79315e+06 ave 2.79315e+06 max 2.79315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793150 Ave neighs/atom = 1396.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149632801401, Press = 37.3926949319396 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1385000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1385000 -64994.187 -64994.187 -65058.23 -65058.23 247.85389 247.85389 51887.004 51887.004 14653.19 14653.19 1386000 -64992.531 -64992.531 -65058.133 -65058.133 253.88632 253.88632 51931.387 51931.387 981.34735 981.34735 Loop time of 11.0161 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.776 timesteps/s, 181.552 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054902 | 0.054902 | 0.054902 | 0.0 | 0.50 Output | 3.5296e-05 | 3.5296e-05 | 3.5296e-05 | 0.0 | 0.00 Modify | 0.065215 | 0.065215 | 0.065215 | 0.0 | 0.59 Other | | 0.01457 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79504e+06 ave 2.79504e+06 max 2.79504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795038 Ave neighs/atom = 1397.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14908545472, Press = 35.6509891535327 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1386000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1386000 -64992.531 -64992.531 -65058.133 -65058.133 253.88632 253.88632 51931.387 51931.387 981.34735 981.34735 1387000 -64994.325 -64994.325 -65060.188 -65060.188 254.89705 254.89705 51920.692 51920.692 3957.1011 3957.1011 Loop time of 11.0025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.888 timesteps/s, 181.776 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05512 | 0.05512 | 0.05512 | 0.0 | 0.50 Output | 3.6689e-05 | 3.6689e-05 | 3.6689e-05 | 0.0 | 0.00 Modify | 0.065783 | 0.065783 | 0.065783 | 0.0 | 0.60 Other | | 0.01476 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79297e+06 ave 2.79297e+06 max 2.79297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792974 Ave neighs/atom = 1396.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149036284077, Press = 34.6367609026305 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1387000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1387000 -64994.325 -64994.325 -65060.188 -65060.188 254.89705 254.89705 51920.692 51920.692 3957.1011 3957.1011 1388000 -64990.721 -64990.721 -65056.494 -65056.494 254.54897 254.54897 51938.152 51938.152 -929.7788 -929.7788 Loop time of 11.0615 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.403 timesteps/s, 180.807 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055157 | 0.055157 | 0.055157 | 0.0 | 0.50 Output | 3.6448e-05 | 3.6448e-05 | 3.6448e-05 | 0.0 | 0.00 Modify | 0.066064 | 0.066064 | 0.066064 | 0.0 | 0.60 Other | | 0.0147 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79363e+06 ave 2.79363e+06 max 2.79363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793630 Ave neighs/atom = 1396.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149005423164, Press = 33.0254326169603 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1388000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1388000 -64990.721 -64990.721 -65056.494 -65056.494 254.54897 254.54897 51938.152 51938.152 -929.7788 -929.7788 1389000 -64991.082 -64991.082 -65056.357 -65056.357 252.6219 252.6219 51948.657 51948.657 -4158.9238 -4158.9238 Loop time of 11.0073 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.849 timesteps/s, 181.698 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055001 | 0.055001 | 0.055001 | 0.0 | 0.50 Output | 3.9523e-05 | 3.9523e-05 | 3.9523e-05 | 0.0 | 0.00 Modify | 0.065809 | 0.065809 | 0.065809 | 0.0 | 0.60 Other | | 0.01465 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79261e+06 ave 2.79261e+06 max 2.79261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792614 Ave neighs/atom = 1396.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149133176281, Press = 31.0196375065896 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1389000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1389000 -64991.082 -64991.082 -65056.357 -65056.357 252.6219 252.6219 51948.657 51948.657 -4158.9238 -4158.9238 1390000 -64990.74 -64990.74 -65056.213 -65056.213 253.38583 253.38583 51962.387 51962.387 -8464.1254 -8464.1254 Loop time of 11.0044 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.873 timesteps/s, 181.746 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05551 | 0.05551 | 0.05551 | 0.0 | 0.50 Output | 3.719e-05 | 3.719e-05 | 3.719e-05 | 0.0 | 0.00 Modify | 0.066032 | 0.066032 | 0.066032 | 0.0 | 0.60 Other | | 0.01473 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79221e+06 ave 2.79221e+06 max 2.79221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792212 Ave neighs/atom = 1396.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14854776385, Press = 29.5651936652253 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1390000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1390000 -64990.74 -64990.74 -65056.213 -65056.213 253.38583 253.38583 51962.387 51962.387 -8464.1254 -8464.1254 1391000 -64986.322 -64986.322 -65053.141 -65053.141 258.595 258.595 51990.629 51990.629 -16704.568 -16704.568 Loop time of 11.0039 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.877 timesteps/s, 181.753 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054769 | 0.054769 | 0.054769 | 0.0 | 0.50 Output | 3.7089e-05 | 3.7089e-05 | 3.7089e-05 | 0.0 | 0.00 Modify | 0.065347 | 0.065347 | 0.065347 | 0.0 | 0.59 Other | | 0.01465 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79159e+06 ave 2.79159e+06 max 2.79159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791586 Ave neighs/atom = 1395.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148621912434, Press = 28.2331023836308 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1391000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1391000 -64986.322 -64986.322 -65053.141 -65053.141 258.595 258.595 51990.629 51990.629 -16704.568 -16704.568 1392000 -64991.162 -64991.162 -65057.344 -65057.344 256.12985 256.12985 51958.281 51958.281 -7478.46 -7478.46 Loop time of 11.061 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.408 timesteps/s, 180.815 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054821 | 0.054821 | 0.054821 | 0.0 | 0.50 Output | 3.6448e-05 | 3.6448e-05 | 3.6448e-05 | 0.0 | 0.00 Modify | 0.065934 | 0.065934 | 0.065934 | 0.0 | 0.60 Other | | 0.0147 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16514 ave 16514 max 16514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79003e+06 ave 2.79003e+06 max 2.79003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790030 Ave neighs/atom = 1395.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148259980629, Press = 26.349079869516 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1392000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1392000 -64991.162 -64991.162 -65057.344 -65057.344 256.12985 256.12985 51958.281 51958.281 -7478.46 -7478.46 1393000 -64990.149 -64990.149 -65055.186 -65055.186 251.69812 251.69812 51940.432 51940.432 -1516.9415 -1516.9415 Loop time of 11.0071 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.851 timesteps/s, 181.701 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055395 | 0.055395 | 0.055395 | 0.0 | 0.50 Output | 3.6809e-05 | 3.6809e-05 | 3.6809e-05 | 0.0 | 0.00 Modify | 0.066219 | 0.066219 | 0.066219 | 0.0 | 0.60 Other | | 0.01485 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7915e+06 ave 2.7915e+06 max 2.7915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791498 Ave neighs/atom = 1395.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148767058307, Press = 29.1287200772001 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1393000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1393000 -64990.149 -64990.149 -65055.186 -65055.186 251.69812 251.69812 51940.432 51940.432 -1516.9415 -1516.9415 1394000 -64991.881 -64991.881 -65057.341 -65057.341 253.3344 253.3344 51940.475 51940.475 -1820.4783 -1820.4783 Loop time of 11.005 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.868 timesteps/s, 181.735 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055211 | 0.055211 | 0.055211 | 0.0 | 0.50 Output | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 | 0.0 | 0.00 Modify | 0.066414 | 0.066414 | 0.066414 | 0.0 | 0.60 Other | | 0.01476 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792462 Ave neighs/atom = 1396.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148504267087, Press = 29.1943687595568 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1394000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1394000 -64991.881 -64991.881 -65057.341 -65057.341 253.3344 253.3344 51940.475 51940.475 -1820.4783 -1820.4783 1395000 -64991.479 -64991.479 -65058.13 -65058.13 257.94569 257.94569 51939.543 51939.543 -1512.6145 -1512.6145 Loop time of 11.0487 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.508 timesteps/s, 181.016 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055577 | 0.055577 | 0.055577 | 0.0 | 0.50 Output | 5.361e-05 | 5.361e-05 | 5.361e-05 | 0.0 | 0.00 Modify | 0.065693 | 0.065693 | 0.065693 | 0.0 | 0.59 Other | | 0.0145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79304e+06 ave 2.79304e+06 max 2.79304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793038 Ave neighs/atom = 1396.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148592775821, Press = 30.9496485000447 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1395000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1395000 -64991.479 -64991.479 -65058.13 -65058.13 257.94569 257.94569 51939.543 51939.543 -1512.6145 -1512.6145 1396000 -64987.445 -64987.445 -65054.211 -65054.211 258.39091 258.39091 51936.373 51936.373 38.259643 38.259643 Loop time of 11.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.731 timesteps/s, 181.463 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055161 | 0.055161 | 0.055161 | 0.0 | 0.50 Output | 3.5766e-05 | 3.5766e-05 | 3.5766e-05 | 0.0 | 0.00 Modify | 0.065657 | 0.065657 | 0.065657 | 0.0 | 0.60 Other | | 0.01469 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792446 Ave neighs/atom = 1396.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148813381371, Press = 33.2116436696736 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1396000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1396000 -64987.445 -64987.445 -65054.211 -65054.211 258.39091 258.39091 51936.373 51936.373 38.259643 38.259643 1397000 -64993.993 -64993.993 -65057.79 -65057.79 246.90098 246.90098 51925.747 51925.747 2658.1777 2658.1777 Loop time of 11.0251 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.063 hours/ns, 90.702 timesteps/s, 181.403 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054977 | 0.054977 | 0.054977 | 0.0 | 0.50 Output | 3.7961e-05 | 3.7961e-05 | 3.7961e-05 | 0.0 | 0.00 Modify | 0.065773 | 0.065773 | 0.065773 | 0.0 | 0.60 Other | | 0.0147 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7927e+06 ave 2.7927e+06 max 2.7927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792696 Ave neighs/atom = 1396.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148521753967, Press = 30.3704817467775 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1397000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1397000 -64993.993 -64993.993 -65057.79 -65057.79 246.90098 246.90098 51925.747 51925.747 2658.1777 2658.1777 1398000 -64989.287 -64989.287 -65057.124 -65057.124 262.53526 262.53526 51917.199 51917.199 5453.482 5453.482 Loop time of 11.0251 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.063 hours/ns, 90.702 timesteps/s, 181.404 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055892 | 0.055892 | 0.055892 | 0.0 | 0.51 Output | 4.2991e-05 | 4.2991e-05 | 4.2991e-05 | 0.0 | 0.00 Modify | 0.067002 | 0.067002 | 0.067002 | 0.0 | 0.61 Other | | 0.0148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79344e+06 ave 2.79344e+06 max 2.79344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793444 Ave neighs/atom = 1396.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148586681956, Press = 29.3681654421758 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1398000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1398000 -64989.287 -64989.287 -65057.124 -65057.124 262.53526 262.53526 51917.199 51917.199 5453.482 5453.482 1399000 -64990.244 -64990.244 -65056.714 -65056.714 257.24303 257.24303 51866.881 51866.881 21548.175 21548.175 Loop time of 10.9925 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.971 timesteps/s, 181.943 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05518 | 0.05518 | 0.05518 | 0.0 | 0.50 Output | 3.9053e-05 | 3.9053e-05 | 3.9053e-05 | 0.0 | 0.00 Modify | 0.06518 | 0.06518 | 0.06518 | 0.0 | 0.59 Other | | 0.01454 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79363e+06 ave 2.79363e+06 max 2.79363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793628 Ave neighs/atom = 1396.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148765041274, Press = 29.5898668575962 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1399000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1399000 -64990.244 -64990.244 -65056.714 -65056.714 257.24303 257.24303 51866.881 51866.881 21548.175 21548.175 1400000 -64992.854 -64992.854 -65058.993 -65058.993 255.96456 255.96456 51874.716 51874.716 18506.097 18506.097 Loop time of 11.0121 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.809 timesteps/s, 181.618 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055379 | 0.055379 | 0.055379 | 0.0 | 0.50 Output | 3.721e-05 | 3.721e-05 | 3.721e-05 | 0.0 | 0.00 Modify | 0.06632 | 0.06632 | 0.06632 | 0.0 | 0.60 Other | | 0.01478 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79624e+06 ave 2.79624e+06 max 2.79624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796242 Ave neighs/atom = 1398.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14880666046, Press = 32.8305664369448 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1400000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1400000 -64992.854 -64992.854 -65058.993 -65058.993 255.96456 255.96456 51874.716 51874.716 18506.097 18506.097 1401000 -64992.251 -64992.251 -65056.661 -65056.661 249.27402 249.27402 51895.005 51895.005 12598.384 12598.384 Loop time of 11.0073 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.849 timesteps/s, 181.697 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055322 | 0.055322 | 0.055322 | 0.0 | 0.50 Output | 3.6539e-05 | 3.6539e-05 | 3.6539e-05 | 0.0 | 0.00 Modify | 0.065568 | 0.065568 | 0.065568 | 0.0 | 0.60 Other | | 0.0147 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7957e+06 ave 2.7957e+06 max 2.7957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795700 Ave neighs/atom = 1397.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14859720858, Press = 36.2705546236866 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1401000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1401000 -64992.251 -64992.251 -65056.661 -65056.661 249.27402 249.27402 51895.005 51895.005 12598.384 12598.384 1402000 -64993.405 -64993.405 -65059.042 -65059.042 254.01974 254.01974 51914.695 51914.695 5947.3748 5947.3748 Loop time of 10.9955 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.947 timesteps/s, 181.893 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055373 | 0.055373 | 0.055373 | 0.0 | 0.50 Output | 3.8222e-05 | 3.8222e-05 | 3.8222e-05 | 0.0 | 0.00 Modify | 0.065581 | 0.065581 | 0.065581 | 0.0 | 0.60 Other | | 0.01479 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79464e+06 ave 2.79464e+06 max 2.79464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794642 Ave neighs/atom = 1397.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148605815307, Press = 36.8052997368337 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1402000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1402000 -64993.405 -64993.405 -65059.042 -65059.042 254.01974 254.01974 51914.695 51914.695 5947.3748 5947.3748 1403000 -64988.792 -64988.792 -65055.217 -65055.217 257.07227 257.07227 51949.437 51949.437 -4415.6986 -4415.6986 Loop time of 11.0082 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.841 timesteps/s, 181.682 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055021 | 0.055021 | 0.055021 | 0.0 | 0.50 Output | 7.7675e-05 | 7.7675e-05 | 7.7675e-05 | 0.0 | 0.00 Modify | 0.065457 | 0.065457 | 0.065457 | 0.0 | 0.59 Other | | 0.01479 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79385e+06 ave 2.79385e+06 max 2.79385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793846 Ave neighs/atom = 1396.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148568382201, Press = 37.4427512728374 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1403000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1403000 -64988.792 -64988.792 -65055.217 -65055.217 257.07227 257.07227 51949.437 51949.437 -4415.6986 -4415.6986 1404000 -64990.991 -64990.991 -65056.635 -65056.635 254.0489 254.0489 51966.903 51966.903 -10103.343 -10103.343 Loop time of 11.0119 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.811 timesteps/s, 181.621 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055292 | 0.055292 | 0.055292 | 0.0 | 0.50 Output | 3.7089e-05 | 3.7089e-05 | 3.7089e-05 | 0.0 | 0.00 Modify | 0.066605 | 0.066605 | 0.066605 | 0.0 | 0.60 Other | | 0.01481 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79191e+06 ave 2.79191e+06 max 2.79191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791912 Ave neighs/atom = 1395.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148876138331, Press = 37.299171763117 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1404000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1404000 -64990.991 -64990.991 -65056.635 -65056.635 254.0489 254.0489 51966.903 51966.903 -10103.343 -10103.343 1405000 -64991.761 -64991.761 -65057.868 -65057.868 255.84396 255.84396 51968.448 51968.448 -10678.63 -10678.63 Loop time of 11.0147 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.787 timesteps/s, 181.575 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.878 | 10.878 | 10.878 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055833 | 0.055833 | 0.055833 | 0.0 | 0.51 Output | 4.4463e-05 | 4.4463e-05 | 4.4463e-05 | 0.0 | 0.00 Modify | 0.066214 | 0.066214 | 0.066214 | 0.0 | 0.60 Other | | 0.01488 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79148e+06 ave 2.79148e+06 max 2.79148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791476 Ave neighs/atom = 1395.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14852009689, Press = 35.8567943195403 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1405000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1405000 -64991.761 -64991.761 -65057.868 -65057.868 255.84396 255.84396 51968.448 51968.448 -10678.63 -10678.63 1406000 -64991.683 -64991.683 -65058.24 -65058.24 257.58025 257.58025 51950.673 51950.673 -5172.394 -5172.394 Loop time of 11.004 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.876 timesteps/s, 181.751 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054653 | 0.054653 | 0.054653 | 0.0 | 0.50 Output | 5.4371e-05 | 5.4371e-05 | 5.4371e-05 | 0.0 | 0.00 Modify | 0.065811 | 0.065811 | 0.065811 | 0.0 | 0.60 Other | | 0.01459 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79125e+06 ave 2.79125e+06 max 2.79125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791254 Ave neighs/atom = 1395.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148339944881, Press = 36.29462565026 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1406000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1406000 -64991.683 -64991.683 -65058.24 -65058.24 257.58025 257.58025 51950.673 51950.673 -5172.394 -5172.394 1407000 -64993.292 -64993.292 -65059.127 -65059.127 254.79085 254.79085 51988.096 51988.096 -17189.253 -17189.253 Loop time of 10.9932 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.965 timesteps/s, 181.931 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054788 | 0.054788 | 0.054788 | 0.0 | 0.50 Output | 3.6929e-05 | 3.6929e-05 | 3.6929e-05 | 0.0 | 0.00 Modify | 0.064785 | 0.064785 | 0.064785 | 0.0 | 0.59 Other | | 0.01429 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79196e+06 ave 2.79196e+06 max 2.79196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791956 Ave neighs/atom = 1395.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148288442941, Press = 37.1661065639957 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1407000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1407000 -64993.292 -64993.292 -65059.127 -65059.127 254.79085 254.79085 51988.096 51988.096 -17189.253 -17189.253 1408000 -64990.493 -64990.493 -65057.953 -65057.953 261.07826 261.07826 51966.198 51966.198 -10069.103 -10069.103 Loop time of 11.0188 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.754 timesteps/s, 181.509 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055049 | 0.055049 | 0.055049 | 0.0 | 0.50 Output | 3.4985e-05 | 3.4985e-05 | 3.4985e-05 | 0.0 | 0.00 Modify | 0.065841 | 0.065841 | 0.065841 | 0.0 | 0.60 Other | | 0.01493 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79024e+06 ave 2.79024e+06 max 2.79024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790242 Ave neighs/atom = 1395.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147801082158, Press = 33.6221726726591 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1408000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1408000 -64990.493 -64990.493 -65057.953 -65057.953 261.07826 261.07826 51966.198 51966.198 -10069.103 -10069.103 1409000 -64991.413 -64991.413 -65056.581 -65056.581 252.20772 252.20772 51939.852 51939.852 -1492.0267 -1492.0267 Loop time of 11.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.657 timesteps/s, 181.314 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055942 | 0.055942 | 0.055942 | 0.0 | 0.51 Output | 3.7711e-05 | 3.7711e-05 | 3.7711e-05 | 0.0 | 0.00 Modify | 0.066696 | 0.066696 | 0.066696 | 0.0 | 0.60 Other | | 0.01502 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79111e+06 ave 2.79111e+06 max 2.79111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791108 Ave neighs/atom = 1395.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148180793384, Press = 35.3447474456431 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1409000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1409000 -64991.413 -64991.413 -65056.581 -65056.581 252.20772 252.20772 51939.852 51939.852 -1492.0267 -1492.0267 1410000 -64988.503 -64988.503 -65055.904 -65055.904 260.84606 260.84606 51927.229 51927.229 2554.0848 2554.0848 Loop time of 11.0162 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.775 timesteps/s, 181.550 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055381 | 0.055381 | 0.055381 | 0.0 | 0.50 Output | 3.8602e-05 | 3.8602e-05 | 3.8602e-05 | 0.0 | 0.00 Modify | 0.066627 | 0.066627 | 0.066627 | 0.0 | 0.60 Other | | 0.0147 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79228e+06 ave 2.79228e+06 max 2.79228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792284 Ave neighs/atom = 1396.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148427774714, Press = 37.0008484572174 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1410000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1410000 -64988.503 -64988.503 -65055.904 -65055.904 260.84606 260.84606 51927.229 51927.229 2554.0848 2554.0848 1411000 -64992.042 -64992.042 -65057.725 -65057.725 254.19744 254.19744 51924.294 51924.294 3197.9861 3197.9861 Loop time of 11.069 on 1 procs for 1000 steps with 2000 atoms Performance: 7.806 ns/day, 3.075 hours/ns, 90.342 timesteps/s, 180.685 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054995 | 0.054995 | 0.054995 | 0.0 | 0.50 Output | 3.741e-05 | 3.741e-05 | 3.741e-05 | 0.0 | 0.00 Modify | 0.067098 | 0.067098 | 0.067098 | 0.0 | 0.61 Other | | 0.01491 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79338e+06 ave 2.79338e+06 max 2.79338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793376 Ave neighs/atom = 1396.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148388277209, Press = 36.8456413835538 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1411000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1411000 -64992.042 -64992.042 -65057.725 -65057.725 254.19744 254.19744 51924.294 51924.294 3197.9861 3197.9861 1412000 -64991.133 -64991.133 -65056.219 -65056.219 251.8861 251.8861 51922.576 51922.576 4099.9442 4099.9442 Loop time of 11.0375 on 1 procs for 1000 steps with 2000 atoms Performance: 7.828 ns/day, 3.066 hours/ns, 90.601 timesteps/s, 181.201 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055384 | 0.055384 | 0.055384 | 0.0 | 0.50 Output | 3.4415e-05 | 3.4415e-05 | 3.4415e-05 | 0.0 | 0.00 Modify | 0.065149 | 0.065149 | 0.065149 | 0.0 | 0.59 Other | | 0.01432 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79305e+06 ave 2.79305e+06 max 2.79305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793054 Ave neighs/atom = 1396.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148074699501, Press = 34.4737612895563 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1412000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1412000 -64991.133 -64991.133 -65056.219 -65056.219 251.8861 251.8861 51922.576 51922.576 4099.9442 4099.9442 1413000 -64994.153 -64994.153 -65059.182 -65059.182 251.66806 251.66806 51910.496 51910.496 7300.8135 7300.8135 Loop time of 11.0009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.854 ns/day, 3.056 hours/ns, 90.902 timesteps/s, 181.803 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054329 | 0.054329 | 0.054329 | 0.0 | 0.49 Output | 3.8221e-05 | 3.8221e-05 | 3.8221e-05 | 0.0 | 0.00 Modify | 0.063935 | 0.063935 | 0.063935 | 0.0 | 0.58 Other | | 0.01359 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79321e+06 ave 2.79321e+06 max 2.79321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793206 Ave neighs/atom = 1396.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148064853236, Press = 32.9249908038294 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1413000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1413000 -64994.153 -64994.153 -65059.182 -65059.182 251.66806 251.66806 51910.496 51910.496 7300.8135 7300.8135 1414000 -64993.565 -64993.565 -65058.986 -65058.986 253.18399 253.18399 51905.844 51905.844 8796.2468 8796.2468 Loop time of 11.0059 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.861 timesteps/s, 181.721 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055143 | 0.055143 | 0.055143 | 0.0 | 0.50 Output | 4.3532e-05 | 4.3532e-05 | 4.3532e-05 | 0.0 | 0.00 Modify | 0.065313 | 0.065313 | 0.065313 | 0.0 | 0.59 Other | | 0.01455 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79406e+06 ave 2.79406e+06 max 2.79406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794056 Ave neighs/atom = 1397.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148071979905, Press = 34.8350048338258 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1414000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1414000 -64993.565 -64993.565 -65058.986 -65058.986 253.18399 253.18399 51905.844 51905.844 8796.2468 8796.2468 1415000 -64989.834 -64989.834 -65056.232 -65056.232 256.96933 256.96933 51899.433 51899.433 11118.948 11118.948 Loop time of 11.1392 on 1 procs for 1000 steps with 2000 atoms Performance: 7.756 ns/day, 3.094 hours/ns, 89.773 timesteps/s, 179.546 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055982 | 0.055982 | 0.055982 | 0.0 | 0.50 Output | 3.9825e-05 | 3.9825e-05 | 3.9825e-05 | 0.0 | 0.00 Modify | 0.066621 | 0.066621 | 0.066621 | 0.0 | 0.60 Other | | 0.01477 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79433e+06 ave 2.79433e+06 max 2.79433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794330 Ave neighs/atom = 1397.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148193638808, Press = 35.8359434335172 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1415000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1415000 -64989.834 -64989.834 -65056.232 -65056.232 256.96933 256.96933 51899.433 51899.433 11118.948 11118.948 1416000 -64990.743 -64990.743 -65055.338 -65055.338 249.99144 249.99144 51919.157 51919.157 5149.5392 5149.5392 Loop time of 11.1034 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.084 hours/ns, 90.062 timesteps/s, 180.124 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.967 | 10.967 | 10.967 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055698 | 0.055698 | 0.055698 | 0.0 | 0.50 Output | 5.8078e-05 | 5.8078e-05 | 5.8078e-05 | 0.0 | 0.00 Modify | 0.066503 | 0.066503 | 0.066503 | 0.0 | 0.60 Other | | 0.01464 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16579 ave 16579 max 16579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79444e+06 ave 2.79444e+06 max 2.79444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794444 Ave neighs/atom = 1397.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148206107247, Press = 36.3262777591643 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1416000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1416000 -64990.743 -64990.743 -65055.338 -65055.338 249.99144 249.99144 51919.157 51919.157 5149.5392 5149.5392 1417000 -64991.394 -64991.394 -65056.481 -65056.481 251.89622 251.89622 51931.694 51931.694 1118.5491 1118.5491 Loop time of 11.1224 on 1 procs for 1000 steps with 2000 atoms Performance: 7.768 ns/day, 3.090 hours/ns, 89.908 timesteps/s, 179.817 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055851 | 0.055851 | 0.055851 | 0.0 | 0.50 Output | 3.764e-05 | 3.764e-05 | 3.764e-05 | 0.0 | 0.00 Modify | 0.066425 | 0.066425 | 0.066425 | 0.0 | 0.60 Other | | 0.01471 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79333e+06 ave 2.79333e+06 max 2.79333e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793334 Ave neighs/atom = 1396.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148215758885, Press = 35.1601205606679 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1417000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1417000 -64991.394 -64991.394 -65056.481 -65056.481 251.89622 251.89622 51931.694 51931.694 1118.5491 1118.5491 1418000 -64994.901 -64994.901 -65058.842 -65058.842 247.45939 247.45939 51945.617 51945.617 -3467.5802 -3467.5802 Loop time of 11.1037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.084 hours/ns, 90.060 timesteps/s, 180.121 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.966 | 10.966 | 10.966 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055676 | 0.055676 | 0.055676 | 0.0 | 0.50 Output | 3.751e-05 | 3.751e-05 | 3.751e-05 | 0.0 | 0.00 Modify | 0.066661 | 0.066661 | 0.066661 | 0.0 | 0.60 Other | | 0.01521 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793318 Ave neighs/atom = 1396.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148012331138, Press = 35.0441351874212 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1418000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1418000 -64994.901 -64994.901 -65058.842 -65058.842 247.45939 247.45939 51945.617 51945.617 -3467.5802 -3467.5802 1419000 -64989.59 -64989.59 -65055.719 -65055.719 255.92774 255.92774 51965.286 51965.286 -9413.9151 -9413.9151 Loop time of 11.018 on 1 procs for 1000 steps with 2000 atoms Performance: 7.842 ns/day, 3.061 hours/ns, 90.761 timesteps/s, 181.522 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055169 | 0.055169 | 0.055169 | 0.0 | 0.50 Output | 4.4122e-05 | 4.4122e-05 | 4.4122e-05 | 0.0 | 0.00 Modify | 0.066054 | 0.066054 | 0.066054 | 0.0 | 0.60 Other | | 0.01475 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792334 Ave neighs/atom = 1396.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148138269825, Press = 35.3115503061565 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1419000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1419000 -64989.59 -64989.59 -65055.719 -65055.719 255.92774 255.92774 51965.286 51965.286 -9413.9151 -9413.9151 1420000 -64990.739 -64990.739 -65057.958 -65057.958 260.14607 260.14607 51965.58 51965.58 -9690.6298 -9690.6298 Loop time of 11.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 7.830 ns/day, 3.065 hours/ns, 90.623 timesteps/s, 181.246 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055394 | 0.055394 | 0.055394 | 0.0 | 0.50 Output | 0.00015041 | 0.00015041 | 0.00015041 | 0.0 | 0.00 Modify | 0.067006 | 0.067006 | 0.067006 | 0.0 | 0.61 Other | | 0.01509 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79105e+06 ave 2.79105e+06 max 2.79105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791054 Ave neighs/atom = 1395.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148116048609, Press = 34.157979925181 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1420000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1420000 -64990.739 -64990.739 -65057.958 -65057.958 260.14607 260.14607 51965.58 51965.58 -9690.6298 -9690.6298 1421000 -64994.766 -64994.766 -65058.784 -65058.784 247.75535 247.75535 51955.712 51955.712 -6587.6343 -6587.6343 Loop time of 11.164 on 1 procs for 1000 steps with 2000 atoms Performance: 7.739 ns/day, 3.101 hours/ns, 89.573 timesteps/s, 179.147 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.025 | 11.025 | 11.025 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055821 | 0.055821 | 0.055821 | 0.0 | 0.50 Output | 6.1695e-05 | 6.1695e-05 | 6.1695e-05 | 0.0 | 0.00 Modify | 0.068304 | 0.068304 | 0.068304 | 0.0 | 0.61 Other | | 0.01531 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7914e+06 ave 2.7914e+06 max 2.7914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791402 Ave neighs/atom = 1395.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148136938118, Press = 33.2126416046973 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1421000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1421000 -64994.766 -64994.766 -65058.784 -65058.784 247.75535 247.75535 51955.712 51955.712 -6587.6343 -6587.6343 1422000 -64993.671 -64993.671 -65058.264 -65058.264 249.98036 249.98036 51982.63 51982.63 -15183.361 -15183.361 Loop time of 11.1531 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.661 timesteps/s, 179.323 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.012 | 11.012 | 11.012 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05585 | 0.05585 | 0.05585 | 0.0 | 0.50 Output | 5.4913e-05 | 5.4913e-05 | 5.4913e-05 | 0.0 | 0.00 Modify | 0.069216 | 0.069216 | 0.069216 | 0.0 | 0.62 Other | | 0.01559 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79174e+06 ave 2.79174e+06 max 2.79174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791744 Ave neighs/atom = 1395.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147998232277, Press = 33.7581617742674 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1422000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1422000 -64993.671 -64993.671 -65058.264 -65058.264 249.98036 249.98036 51982.63 51982.63 -15183.361 -15183.361 1423000 -64993.906 -64993.906 -65058.113 -65058.113 248.48604 248.48604 51946.286 51946.286 -3671.9525 -3671.9525 Loop time of 11.1787 on 1 procs for 1000 steps with 2000 atoms Performance: 7.729 ns/day, 3.105 hours/ns, 89.456 timesteps/s, 178.911 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055676 | 0.055676 | 0.055676 | 0.0 | 0.50 Output | 3.7992e-05 | 3.7992e-05 | 3.7992e-05 | 0.0 | 0.00 Modify | 0.067545 | 0.067545 | 0.067545 | 0.0 | 0.60 Other | | 0.01528 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79047e+06 ave 2.79047e+06 max 2.79047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790474 Ave neighs/atom = 1395.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148006880729, Press = 31.5451911844926 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1423000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1423000 -64993.906 -64993.906 -65058.113 -65058.113 248.48604 248.48604 51946.286 51946.286 -3671.9525 -3671.9525 1424000 -64991.217 -64991.217 -65055.353 -65055.353 248.21553 248.21553 51939.374 51939.374 -1245.085 -1245.085 Loop time of 11.1299 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.848 timesteps/s, 179.696 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055678 | 0.055678 | 0.055678 | 0.0 | 0.50 Output | 3.6909e-05 | 3.6909e-05 | 3.6909e-05 | 0.0 | 0.00 Modify | 0.067117 | 0.067117 | 0.067117 | 0.0 | 0.60 Other | | 0.01543 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79226e+06 ave 2.79226e+06 max 2.79226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792260 Ave neighs/atom = 1396.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148171117324, Press = 30.6001589120664 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1424000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1424000 -64991.217 -64991.217 -65055.353 -65055.353 248.21553 248.21553 51939.374 51939.374 -1245.085 -1245.085 1425000 -64988.816 -64988.816 -65055.094 -65055.094 256.50206 256.50206 51927.859 51927.859 2498.2019 2498.2019 Loop time of 11.0813 on 1 procs for 1000 steps with 2000 atoms Performance: 7.797 ns/day, 3.078 hours/ns, 90.242 timesteps/s, 180.484 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055101 | 0.055101 | 0.055101 | 0.0 | 0.50 Output | 3.4494e-05 | 3.4494e-05 | 3.4494e-05 | 0.0 | 0.00 Modify | 0.066191 | 0.066191 | 0.066191 | 0.0 | 0.60 Other | | 0.01458 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7927e+06 ave 2.7927e+06 max 2.7927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792702 Ave neighs/atom = 1396.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147920516706, Press = 30.8293833539775 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1425000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1425000 -64988.816 -64988.816 -65055.094 -65055.094 256.50206 256.50206 51927.859 51927.859 2498.2019 2498.2019 1426000 -64990.602 -64990.602 -65055.774 -65055.774 252.22377 252.22377 51896.627 51896.627 12389.891 12389.891 Loop time of 11.0108 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.059 hours/ns, 90.820 timesteps/s, 181.640 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054149 | 0.054149 | 0.054149 | 0.0 | 0.49 Output | 4.1167e-05 | 4.1167e-05 | 4.1167e-05 | 0.0 | 0.00 Modify | 0.061976 | 0.061976 | 0.061976 | 0.0 | 0.56 Other | | 0.01241 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79331e+06 ave 2.79331e+06 max 2.79331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793306 Ave neighs/atom = 1396.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147900552597, Press = 32.2281912329081 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1426000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1426000 -64990.602 -64990.602 -65055.774 -65055.774 252.22377 252.22377 51896.627 51896.627 12389.891 12389.891 1427000 -64992.563 -64992.563 -65056.856 -65056.856 248.82267 248.82267 51915.562 51915.562 6196.7774 6196.7774 Loop time of 10.9841 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.041 timesteps/s, 182.082 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053956 | 0.053956 | 0.053956 | 0.0 | 0.49 Output | 4.226e-05 | 4.226e-05 | 4.226e-05 | 0.0 | 0.00 Modify | 0.06081 | 0.06081 | 0.06081 | 0.0 | 0.55 Other | | 0.01208 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79469e+06 ave 2.79469e+06 max 2.79469e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794692 Ave neighs/atom = 1397.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148031928853, Press = 32.1139991533529 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1427000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1427000 -64992.563 -64992.563 -65056.856 -65056.856 248.82267 248.82267 51915.562 51915.562 6196.7774 6196.7774 1428000 -64994.441 -64994.441 -65057.881 -65057.881 245.51614 245.51614 51899.884 51899.884 10827.062 10827.062 Loop time of 10.9871 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.016 timesteps/s, 182.032 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053962 | 0.053962 | 0.053962 | 0.0 | 0.49 Output | 2.9185e-05 | 2.9185e-05 | 2.9185e-05 | 0.0 | 0.00 Modify | 0.060791 | 0.060791 | 0.060791 | 0.0 | 0.55 Other | | 0.012 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79404e+06 ave 2.79404e+06 max 2.79404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794042 Ave neighs/atom = 1397.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148130120847, Press = 31.283481597802 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1428000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1428000 -64994.441 -64994.441 -65057.881 -65057.881 245.51614 245.51614 51899.884 51899.884 10827.062 10827.062 1429000 -64991.609 -64991.609 -65058.035 -65058.035 257.07664 257.07664 51914.781 51914.781 6203.0717 6203.0717 Loop time of 10.99 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.992 timesteps/s, 181.984 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054115 | 0.054115 | 0.054115 | 0.0 | 0.49 Output | 2.9806e-05 | 2.9806e-05 | 2.9806e-05 | 0.0 | 0.00 Modify | 0.060838 | 0.060838 | 0.060838 | 0.0 | 0.55 Other | | 0.01225 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79458e+06 ave 2.79458e+06 max 2.79458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794584 Ave neighs/atom = 1397.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14817469894, Press = 33.2328780895129 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1429000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1429000 -64991.609 -64991.609 -65058.035 -65058.035 257.07664 257.07664 51914.781 51914.781 6203.0717 6203.0717 1430000 -64993.338 -64993.338 -65057.2 -65057.2 247.15198 247.15198 51895.383 51895.383 12314.987 12314.987 Loop time of 10.9948 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.952 timesteps/s, 181.904 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054629 | 0.054629 | 0.054629 | 0.0 | 0.50 Output | 2.9805e-05 | 2.9805e-05 | 2.9805e-05 | 0.0 | 0.00 Modify | 0.060861 | 0.060861 | 0.060861 | 0.0 | 0.55 Other | | 0.01212 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79363e+06 ave 2.79363e+06 max 2.79363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793628 Ave neighs/atom = 1396.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148127701718, Press = 33.6998464512021 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1430000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1430000 -64993.338 -64993.338 -65057.2 -65057.2 247.15198 247.15198 51895.383 51895.383 12314.987 12314.987 1431000 -64992.631 -64992.631 -65058.632 -65058.632 255.43127 255.43127 51890.78 51890.78 13428.47 13428.47 Loop time of 11.0128 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.803 timesteps/s, 181.607 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05311 | 0.05311 | 0.05311 | 0.0 | 0.48 Output | 3.1088e-05 | 3.1088e-05 | 3.1088e-05 | 0.0 | 0.00 Modify | 0.060772 | 0.060772 | 0.060772 | 0.0 | 0.55 Other | | 0.01197 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79475e+06 ave 2.79475e+06 max 2.79475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794748 Ave neighs/atom = 1397.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1481687807, Press = 34.0867111030152 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1431000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1431000 -64992.631 -64992.631 -65058.632 -65058.632 255.43127 255.43127 51890.78 51890.78 13428.47 13428.47 1432000 -64990.571 -64990.571 -65057.357 -65057.357 258.4693 258.4693 51918.332 51918.332 5140.9816 5140.9816 Loop time of 10.9989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.919 timesteps/s, 181.837 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053598 | 0.053598 | 0.053598 | 0.0 | 0.49 Output | 2.9555e-05 | 2.9555e-05 | 2.9555e-05 | 0.0 | 0.00 Modify | 0.061114 | 0.061114 | 0.061114 | 0.0 | 0.56 Other | | 0.01191 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79505e+06 ave 2.79505e+06 max 2.79505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795054 Ave neighs/atom = 1397.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148491325983, Press = 33.6310046505574 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1432000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1432000 -64990.571 -64990.571 -65057.357 -65057.357 258.4693 258.4693 51918.332 51918.332 5140.9816 5140.9816 1433000 -64990.455 -64990.455 -65058.102 -65058.102 261.80104 261.80104 51953.276 51953.276 -6085.4624 -6085.4624 Loop time of 10.9595 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.245 timesteps/s, 182.490 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052949 | 0.052949 | 0.052949 | 0.0 | 0.48 Output | 2.677e-05 | 2.677e-05 | 2.677e-05 | 0.0 | 0.00 Modify | 0.060296 | 0.060296 | 0.060296 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793418 Ave neighs/atom = 1396.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148895473997, Press = 34.3804947451929 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1433000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1433000 -64990.455 -64990.455 -65058.102 -65058.102 261.80104 261.80104 51953.276 51953.276 -6085.4624 -6085.4624 1434000 -64991.911 -64991.911 -65057.355 -65057.355 253.27433 253.27433 51953.936 51953.936 -6103.9976 -6103.9976 Loop time of 10.9518 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.309 timesteps/s, 182.618 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053271 | 0.053271 | 0.053271 | 0.0 | 0.49 Output | 2.9835e-05 | 2.9835e-05 | 2.9835e-05 | 0.0 | 0.00 Modify | 0.06028 | 0.06028 | 0.06028 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79185e+06 ave 2.79185e+06 max 2.79185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791852 Ave neighs/atom = 1395.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148912885728, Press = 35.1860078005868 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1434000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1434000 -64991.911 -64991.911 -65057.355 -65057.355 253.27433 253.27433 51953.936 51953.936 -6103.9976 -6103.9976 1435000 -64993.384 -64993.384 -65057.386 -65057.386 247.69211 247.69211 51978.145 51978.145 -13595.068 -13595.068 Loop time of 10.9556 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.277 timesteps/s, 182.555 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053272 | 0.053272 | 0.053272 | 0.0 | 0.49 Output | 3.0056e-05 | 3.0056e-05 | 3.0056e-05 | 0.0 | 0.00 Modify | 0.060301 | 0.060301 | 0.060301 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79188e+06 ave 2.79188e+06 max 2.79188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791882 Ave neighs/atom = 1395.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149293406287, Press = 33.0342441518822 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1435000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1435000 -64993.384 -64993.384 -65057.386 -65057.386 247.69211 247.69211 51978.145 51978.145 -13595.068 -13595.068 1436000 -64992.131 -64992.131 -65057.337 -65057.337 252.35387 252.35387 51982.614 51982.614 -15118.994 -15118.994 Loop time of 10.9554 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.279 timesteps/s, 182.559 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053154 | 0.053154 | 0.053154 | 0.0 | 0.49 Output | 2.9204e-05 | 2.9204e-05 | 2.9204e-05 | 0.0 | 0.00 Modify | 0.060249 | 0.060249 | 0.060249 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79067e+06 ave 2.79067e+06 max 2.79067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790672 Ave neighs/atom = 1395.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149367675068, Press = 33.9398866673954 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1436000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1436000 -64992.131 -64992.131 -65057.337 -65057.337 252.35387 252.35387 51982.614 51982.614 -15118.994 -15118.994 1437000 -64992.692 -64992.692 -65056.538 -65056.538 247.09147 247.09147 51965.133 51965.133 -9678.033 -9678.033 Loop time of 10.9603 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.239 timesteps/s, 182.477 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05316 | 0.05316 | 0.05316 | 0.0 | 0.49 Output | 3.6408e-05 | 3.6408e-05 | 3.6408e-05 | 0.0 | 0.00 Modify | 0.060517 | 0.060517 | 0.060517 | 0.0 | 0.55 Other | | 0.01179 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7907e+06 ave 2.7907e+06 max 2.7907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790700 Ave neighs/atom = 1395.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149442990572, Press = 30.8483563549693 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1437000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1437000 -64992.692 -64992.692 -65056.538 -65056.538 247.09147 247.09147 51965.133 51965.133 -9678.033 -9678.033 1438000 -64991.991 -64991.991 -65057.299 -65057.299 252.74711 252.74711 51983.204 51983.204 -15101.998 -15101.998 Loop time of 10.9489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.041 hours/ns, 91.333 timesteps/s, 182.667 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053011 | 0.053011 | 0.053011 | 0.0 | 0.48 Output | 4.283e-05 | 4.283e-05 | 4.283e-05 | 0.0 | 0.00 Modify | 0.060397 | 0.060397 | 0.060397 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79149e+06 ave 2.79149e+06 max 2.79149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791492 Ave neighs/atom = 1395.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148994283115, Press = 32.5619023361147 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1438000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1438000 -64991.991 -64991.991 -65057.299 -65057.299 252.74711 252.74711 51983.204 51983.204 -15101.998 -15101.998 1439000 -64995.028 -64995.028 -65058.584 -65058.584 245.96722 245.96722 51950.576 51950.576 -5274.2653 -5274.2653 Loop time of 10.9545 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.286 timesteps/s, 182.573 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053095 | 0.053095 | 0.053095 | 0.0 | 0.48 Output | 2.9966e-05 | 2.9966e-05 | 2.9966e-05 | 0.0 | 0.00 Modify | 0.060359 | 0.060359 | 0.060359 | 0.0 | 0.55 Other | | 0.01194 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79041e+06 ave 2.79041e+06 max 2.79041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790410 Ave neighs/atom = 1395.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148929035797, Press = 31.6059654792656 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1439000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1439000 -64995.028 -64995.028 -65058.584 -65058.584 245.96722 245.96722 51950.576 51950.576 -5274.2653 -5274.2653 1440000 -64995.938 -64995.938 -65059.536 -65059.536 246.12846 246.12846 51934.129 51934.129 -318.78157 -318.78157 Loop time of 10.9599 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.044 hours/ns, 91.242 timesteps/s, 182.484 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053113 | 0.053113 | 0.053113 | 0.0 | 0.48 Output | 2.8243e-05 | 2.8243e-05 | 2.8243e-05 | 0.0 | 0.00 Modify | 0.060188 | 0.060188 | 0.060188 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79182e+06 ave 2.79182e+06 max 2.79182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791824 Ave neighs/atom = 1395.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148882665426, Press = 32.9202970528458 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1440000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1440000 -64995.938 -64995.938 -65059.536 -65059.536 246.12846 246.12846 51934.129 51934.129 -318.78157 -318.78157 1441000 -64993.243 -64993.243 -65057.877 -65057.877 250.13968 250.13968 51924.745 51924.745 3288.3195 3288.3195 Loop time of 10.9506 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.319 timesteps/s, 182.638 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05323 | 0.05323 | 0.05323 | 0.0 | 0.49 Output | 2.9866e-05 | 2.9866e-05 | 2.9866e-05 | 0.0 | 0.00 Modify | 0.060218 | 0.060218 | 0.060218 | 0.0 | 0.55 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79307e+06 ave 2.79307e+06 max 2.79307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793072 Ave neighs/atom = 1396.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148661834235, Press = 32.4585797849357 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1441000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1441000 -64993.243 -64993.243 -65057.877 -65057.877 250.13968 250.13968 51924.745 51924.745 3288.3195 3288.3195 1442000 -64987.313 -64987.313 -65055.689 -65055.689 264.6229 264.6229 51881.099 51881.099 17285.339 17285.339 Loop time of 10.95 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.324 timesteps/s, 182.649 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053214 | 0.053214 | 0.053214 | 0.0 | 0.49 Output | 2.8544e-05 | 2.8544e-05 | 2.8544e-05 | 0.0 | 0.00 Modify | 0.060242 | 0.060242 | 0.060242 | 0.0 | 0.55 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79306e+06 ave 2.79306e+06 max 2.79306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793056 Ave neighs/atom = 1396.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148733129952, Press = 33.2105087664432 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1442000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1442000 -64987.313 -64987.313 -65055.689 -65055.689 264.6229 264.6229 51881.099 51881.099 17285.339 17285.339 1443000 -64990.457 -64990.457 -65056.782 -65056.782 256.68492 256.68492 51875.726 51875.726 18442.361 18442.361 Loop time of 10.9554 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.279 timesteps/s, 182.558 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053368 | 0.053368 | 0.053368 | 0.0 | 0.49 Output | 2.9756e-05 | 2.9756e-05 | 2.9756e-05 | 0.0 | 0.00 Modify | 0.060559 | 0.060559 | 0.060559 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79552e+06 ave 2.79552e+06 max 2.79552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795522 Ave neighs/atom = 1397.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14860962014, Press = 36.3557167617988 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1443000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1443000 -64990.457 -64990.457 -65056.782 -65056.782 256.68492 256.68492 51875.726 51875.726 18442.361 18442.361 1444000 -64990.027 -64990.027 -65056.878 -65056.878 258.72086 258.72086 51915.039 51915.039 6194.162 6194.162 Loop time of 10.9619 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.225 timesteps/s, 182.450 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053182 | 0.053182 | 0.053182 | 0.0 | 0.49 Output | 2.9214e-05 | 2.9214e-05 | 2.9214e-05 | 0.0 | 0.00 Modify | 0.060284 | 0.060284 | 0.060284 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79586e+06 ave 2.79586e+06 max 2.79586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795856 Ave neighs/atom = 1397.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148623613657, Press = 36.4381348539706 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1444000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1444000 -64990.027 -64990.027 -65056.878 -65056.878 258.72086 258.72086 51915.039 51915.039 6194.162 6194.162 1445000 -64992.29 -64992.29 -65058.522 -65058.522 256.32588 256.32588 51919.243 51919.243 4445.0016 4445.0016 Loop time of 10.9547 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.285 timesteps/s, 182.570 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053238 | 0.053238 | 0.053238 | 0.0 | 0.49 Output | 2.9385e-05 | 2.9385e-05 | 2.9385e-05 | 0.0 | 0.00 Modify | 0.060303 | 0.060303 | 0.060303 | 0.0 | 0.55 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79353e+06 ave 2.79353e+06 max 2.79353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793532 Ave neighs/atom = 1396.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148839711564, Press = 35.638479297742 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1445000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1445000 -64992.29 -64992.29 -65058.522 -65058.522 256.32588 256.32588 51919.243 51919.243 4445.0016 4445.0016 1446000 -64988.871 -64988.871 -65055.067 -65055.067 256.18723 256.18723 51927.822 51927.822 2317.5249 2317.5249 Loop time of 10.9601 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.044 hours/ns, 91.240 timesteps/s, 182.480 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053353 | 0.053353 | 0.053353 | 0.0 | 0.49 Output | 2.8393e-05 | 2.8393e-05 | 2.8393e-05 | 0.0 | 0.00 Modify | 0.060275 | 0.060275 | 0.060275 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79377e+06 ave 2.79377e+06 max 2.79377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793768 Ave neighs/atom = 1396.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148814576398, Press = 33.3108072509116 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1446000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1446000 -64988.871 -64988.871 -65055.067 -65055.067 256.18723 256.18723 51927.822 51927.822 2317.5249 2317.5249 1447000 -64992.226 -64992.226 -65059.465 -65059.465 260.22326 260.22326 51931.106 51931.106 886.33957 886.33957 Loop time of 10.9571 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.265 timesteps/s, 182.530 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053025 | 0.053025 | 0.053025 | 0.0 | 0.48 Output | 3.0327e-05 | 3.0327e-05 | 3.0327e-05 | 0.0 | 0.00 Modify | 0.060227 | 0.060227 | 0.060227 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79317e+06 ave 2.79317e+06 max 2.79317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793172 Ave neighs/atom = 1396.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148941647219, Press = 31.5428428915166 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1447000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1447000 -64992.226 -64992.226 -65059.465 -65059.465 260.22326 260.22326 51931.106 51931.106 886.33957 886.33957 1448000 -64991.279 -64991.279 -65056.598 -65056.598 252.79409 252.79409 51955.228 51955.228 -6545.9293 -6545.9293 Loop time of 10.9582 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.256 timesteps/s, 182.512 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052965 | 0.052965 | 0.052965 | 0.0 | 0.48 Output | 2.8523e-05 | 2.8523e-05 | 2.8523e-05 | 0.0 | 0.00 Modify | 0.060271 | 0.060271 | 0.060271 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7929e+06 ave 2.7929e+06 max 2.7929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792896 Ave neighs/atom = 1396.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148926585723, Press = 30.3930003122522 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1448000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1448000 -64991.279 -64991.279 -65056.598 -65056.598 252.79409 252.79409 51955.228 51955.228 -6545.9293 -6545.9293 1449000 -64992.875 -64992.875 -65058.754 -65058.754 254.95775 254.95775 51956.6 51956.6 -7180.2416 -7180.2416 Loop time of 10.9571 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.265 timesteps/s, 182.530 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053003 | 0.053003 | 0.053003 | 0.0 | 0.48 Output | 4.3201e-05 | 4.3201e-05 | 4.3201e-05 | 0.0 | 0.00 Modify | 0.060272 | 0.060272 | 0.060272 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79178e+06 ave 2.79178e+06 max 2.79178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791778 Ave neighs/atom = 1395.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148992006489, Press = 31.6257323831177 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1449000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1449000 -64992.875 -64992.875 -65058.754 -65058.754 254.95775 254.95775 51956.6 51956.6 -7180.2416 -7180.2416 1450000 -64989.626 -64989.626 -65054.552 -65054.552 251.27045 251.27045 51967.261 51967.261 -9807.6322 -9807.6322 Loop time of 10.9612 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.231 timesteps/s, 182.461 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052792 | 0.052792 | 0.052792 | 0.0 | 0.48 Output | 3.1088e-05 | 3.1088e-05 | 3.1088e-05 | 0.0 | 0.00 Modify | 0.060457 | 0.060457 | 0.060457 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79153e+06 ave 2.79153e+06 max 2.79153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791532 Ave neighs/atom = 1395.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148877547486, Press = 30.6668241023218 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1450000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1450000 -64989.626 -64989.626 -65054.552 -65054.552 251.27045 251.27045 51967.261 51967.261 -9807.6322 -9807.6322 1451000 -64993.167 -64993.167 -65058.405 -65058.405 252.4759 252.4759 51984.645 51984.645 -15921.143 -15921.143 Loop time of 10.9598 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.044 hours/ns, 91.243 timesteps/s, 182.486 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052761 | 0.052761 | 0.052761 | 0.0 | 0.48 Output | 4.0245e-05 | 4.0245e-05 | 4.0245e-05 | 0.0 | 0.00 Modify | 0.06051 | 0.06051 | 0.06051 | 0.0 | 0.55 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79134e+06 ave 2.79134e+06 max 2.79134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791340 Ave neighs/atom = 1395.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148802143836, Press = 28.730680420983 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1451000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1451000 -64993.167 -64993.167 -65058.405 -65058.405 252.4759 252.4759 51984.645 51984.645 -15921.143 -15921.143 1452000 -64992.308 -64992.308 -65057.842 -65057.842 253.62215 253.62215 51993.051 51993.051 -18386.983 -18386.983 Loop time of 10.9974 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.931 timesteps/s, 181.862 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052476 | 0.052476 | 0.052476 | 0.0 | 0.48 Output | 4.9913e-05 | 4.9913e-05 | 4.9913e-05 | 0.0 | 0.00 Modify | 0.06038 | 0.06038 | 0.06038 | 0.0 | 0.55 Other | | 0.01186 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16519 ave 16519 max 16519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79014e+06 ave 2.79014e+06 max 2.79014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790136 Ave neighs/atom = 1395.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148748046549, Press = 30.4887019578948 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1452000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1452000 -64992.308 -64992.308 -65057.842 -65057.842 253.62215 253.62215 51993.051 51993.051 -18386.983 -18386.983 1453000 -64991.926 -64991.926 -65058.631 -65058.631 258.15701 258.15701 51951.935 51951.935 -5532.6565 -5532.6565 Loop time of 10.9842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.040 timesteps/s, 182.080 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053418 | 0.053418 | 0.053418 | 0.0 | 0.49 Output | 4.1989e-05 | 4.1989e-05 | 4.1989e-05 | 0.0 | 0.00 Modify | 0.060456 | 0.060456 | 0.060456 | 0.0 | 0.55 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79009e+06 ave 2.79009e+06 max 2.79009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790086 Ave neighs/atom = 1395.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148961199866, Press = 28.9544433726456 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1453000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1453000 -64991.926 -64991.926 -65058.631 -65058.631 258.15701 258.15701 51951.935 51951.935 -5532.6565 -5532.6565 1454000 -64992.776 -64992.776 -65057.015 -65057.015 248.61141 248.61141 51945.205 51945.205 -3423.613 -3423.613 Loop time of 10.9872 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.015 timesteps/s, 182.030 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05302 | 0.05302 | 0.05302 | 0.0 | 0.48 Output | 5.2608e-05 | 5.2608e-05 | 5.2608e-05 | 0.0 | 0.00 Modify | 0.060693 | 0.060693 | 0.060693 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79193e+06 ave 2.79193e+06 max 2.79193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791934 Ave neighs/atom = 1395.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148933036429, Press = 29.0320758492938 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1454000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1454000 -64992.776 -64992.776 -65057.015 -65057.015 248.61141 248.61141 51945.205 51945.205 -3423.613 -3423.613 1455000 -64991.983 -64991.983 -65056.354 -65056.354 249.12321 249.12321 51928.168 51928.168 2207.5092 2207.5092 Loop time of 10.9579 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.258 timesteps/s, 182.516 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053325 | 0.053325 | 0.053325 | 0.0 | 0.49 Output | 3.0227e-05 | 3.0227e-05 | 3.0227e-05 | 0.0 | 0.00 Modify | 0.0602 | 0.0602 | 0.0602 | 0.0 | 0.55 Other | | 0.01154 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792334 Ave neighs/atom = 1396.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148798327831, Press = 30.2532230984138 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1455000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1455000 -64991.983 -64991.983 -65056.354 -65056.354 249.12321 249.12321 51928.168 51928.168 2207.5092 2207.5092 1456000 -64990.607 -64990.607 -65059.343 -65059.343 266.01629 266.01629 51922.049 51922.049 3821.2666 3821.2666 Loop time of 10.9658 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.192 timesteps/s, 182.385 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053311 | 0.053311 | 0.053311 | 0.0 | 0.49 Output | 3.2771e-05 | 3.2771e-05 | 3.2771e-05 | 0.0 | 0.00 Modify | 0.060424 | 0.060424 | 0.060424 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79306e+06 ave 2.79306e+06 max 2.79306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793060 Ave neighs/atom = 1396.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149111675748, Press = 28.4511585736593 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1456000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1456000 -64990.607 -64990.607 -65059.343 -65059.343 266.01629 266.01629 51922.049 51922.049 3821.2666 3821.2666 1457000 -64992.426 -64992.426 -65057.079 -65057.079 250.21246 250.21246 51920.083 51920.083 4432.9556 4432.9556 Loop time of 10.9522 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.306 timesteps/s, 182.612 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053169 | 0.053169 | 0.053169 | 0.0 | 0.49 Output | 3.0237e-05 | 3.0237e-05 | 3.0237e-05 | 0.0 | 0.00 Modify | 0.060503 | 0.060503 | 0.060503 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79348e+06 ave 2.79348e+06 max 2.79348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793484 Ave neighs/atom = 1396.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149088284256, Press = 26.1934247380309 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1457000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1457000 -64992.426 -64992.426 -65057.079 -65057.079 250.21246 250.21246 51920.083 51920.083 4432.9556 4432.9556 1458000 -64989.809 -64989.809 -65056.239 -65056.239 257.08754 257.08754 51860.884 51860.884 23513.952 23513.952 Loop time of 10.9495 on 1 procs for 1000 steps with 2000 atoms Performance: 7.891 ns/day, 3.042 hours/ns, 91.328 timesteps/s, 182.656 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053184 | 0.053184 | 0.053184 | 0.0 | 0.49 Output | 3.0607e-05 | 3.0607e-05 | 3.0607e-05 | 0.0 | 0.00 Modify | 0.060367 | 0.060367 | 0.060367 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79351e+06 ave 2.79351e+06 max 2.79351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793508 Ave neighs/atom = 1396.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149152825204, Press = 25.3539849958797 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1458000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1458000 -64989.809 -64989.809 -65056.239 -65056.239 257.08754 257.08754 51860.884 51860.884 23513.952 23513.952 1459000 -64991.426 -64991.426 -65057.157 -65057.157 254.3859 254.3859 51880.958 51880.958 16983.88 16983.88 Loop time of 10.9632 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.215 timesteps/s, 182.429 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053118 | 0.053118 | 0.053118 | 0.0 | 0.48 Output | 3.738e-05 | 3.738e-05 | 3.738e-05 | 0.0 | 0.00 Modify | 0.060294 | 0.060294 | 0.060294 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79652e+06 ave 2.79652e+06 max 2.79652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796522 Ave neighs/atom = 1398.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149709652118, Press = 28.3066571351437 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1459000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1459000 -64991.426 -64991.426 -65057.157 -65057.157 254.3859 254.3859 51880.958 51880.958 16983.88 16983.88 1460000 -64992.899 -64992.899 -65057.656 -65057.656 250.61759 250.61759 51922.549 51922.549 3678.2321 3678.2321 Loop time of 10.9685 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.170 timesteps/s, 182.340 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053384 | 0.053384 | 0.053384 | 0.0 | 0.49 Output | 4.3351e-05 | 4.3351e-05 | 4.3351e-05 | 0.0 | 0.00 Modify | 0.060331 | 0.060331 | 0.060331 | 0.0 | 0.55 Other | | 0.01167 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79546e+06 ave 2.79546e+06 max 2.79546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795462 Ave neighs/atom = 1397.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149522109521, Press = 30.1654930137236 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1460000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1460000 -64992.899 -64992.899 -65057.656 -65057.656 250.61759 250.61759 51922.549 51922.549 3678.2321 3678.2321 1461000 -64992.699 -64992.699 -65056.851 -65056.851 248.27325 248.27325 51929.779 51929.779 1432.873 1432.873 Loop time of 10.9648 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.201 timesteps/s, 182.401 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053266 | 0.053266 | 0.053266 | 0.0 | 0.49 Output | 3.0748e-05 | 3.0748e-05 | 3.0748e-05 | 0.0 | 0.00 Modify | 0.060461 | 0.060461 | 0.060461 | 0.0 | 0.55 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79335e+06 ave 2.79335e+06 max 2.79335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793346 Ave neighs/atom = 1396.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149359823256, Press = 33.3020464049097 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1461000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1461000 -64992.699 -64992.699 -65056.851 -65056.851 248.27325 248.27325 51929.779 51929.779 1432.873 1432.873 1462000 -64994.211 -64994.211 -65058.995 -65058.995 250.72185 250.72185 51935.742 51935.742 -810.87297 -810.87297 Loop time of 10.9603 on 1 procs for 1000 steps with 2000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.239 timesteps/s, 182.477 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.835 | 10.835 | 10.835 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053231 | 0.053231 | 0.053231 | 0.0 | 0.49 Output | 2.8583e-05 | 2.8583e-05 | 2.8583e-05 | 0.0 | 0.00 Modify | 0.060338 | 0.060338 | 0.060338 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79267e+06 ave 2.79267e+06 max 2.79267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792670 Ave neighs/atom = 1396.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149611383285, Press = 32.8880243754354 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1462000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1462000 -64994.211 -64994.211 -65058.995 -65058.995 250.72185 250.72185 51935.742 51935.742 -810.87297 -810.87297 1463000 -64993.115 -64993.115 -65058.439 -65058.439 252.81033 252.81033 51960.625 51960.625 -8277.0162 -8277.0162 Loop time of 10.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.288 timesteps/s, 182.576 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053265 | 0.053265 | 0.053265 | 0.0 | 0.49 Output | 3.0087e-05 | 3.0087e-05 | 3.0087e-05 | 0.0 | 0.00 Modify | 0.060367 | 0.060367 | 0.060367 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79259e+06 ave 2.79259e+06 max 2.79259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792590 Ave neighs/atom = 1396.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149486205904, Press = 31.5786328856716 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1463000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1463000 -64993.115 -64993.115 -65058.439 -65058.439 252.81033 252.81033 51960.625 51960.625 -8277.0162 -8277.0162 1464000 -64989.642 -64989.642 -65056.375 -65056.375 258.26369 258.26369 51968.493 51968.493 -10445.673 -10445.673 Loop time of 10.9614 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.229 timesteps/s, 182.459 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053155 | 0.053155 | 0.053155 | 0.0 | 0.48 Output | 3.0547e-05 | 3.0547e-05 | 3.0547e-05 | 0.0 | 0.00 Modify | 0.060546 | 0.060546 | 0.060546 | 0.0 | 0.55 Other | | 0.01176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79153e+06 ave 2.79153e+06 max 2.79153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791526 Ave neighs/atom = 1395.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149487610271, Press = 29.6452308796314 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1464000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1464000 -64989.642 -64989.642 -65056.375 -65056.375 258.26369 258.26369 51968.493 51968.493 -10445.673 -10445.673 1465000 -64991.854 -64991.854 -65058.785 -65058.785 259.03019 259.03019 51980.821 51980.821 -14599.021 -14599.021 Loop time of 10.9538 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.293 timesteps/s, 182.585 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053145 | 0.053145 | 0.053145 | 0.0 | 0.49 Output | 3.0938e-05 | 3.0938e-05 | 3.0938e-05 | 0.0 | 0.00 Modify | 0.060342 | 0.060342 | 0.060342 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79118e+06 ave 2.79118e+06 max 2.79118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791180 Ave neighs/atom = 1395.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149412392541, Press = 30.8137872067317 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1465000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1465000 -64991.854 -64991.854 -65058.785 -65058.785 259.03019 259.03019 51980.821 51980.821 -14599.021 -14599.021 1466000 -64990.467 -64990.467 -65057.505 -65057.505 259.44433 259.44433 51970.134 51970.134 -11147.016 -11147.016 Loop time of 10.9527 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.042 hours/ns, 91.302 timesteps/s, 182.604 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053633 | 0.053633 | 0.053633 | 0.0 | 0.49 Output | 2.9895e-05 | 2.9895e-05 | 2.9895e-05 | 0.0 | 0.00 Modify | 0.060389 | 0.060389 | 0.060389 | 0.0 | 0.55 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79069e+06 ave 2.79069e+06 max 2.79069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790690 Ave neighs/atom = 1395.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149222597509, Press = 27.9492532260774 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1466000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1466000 -64990.467 -64990.467 -65057.505 -65057.505 259.44433 259.44433 51970.134 51970.134 -11147.016 -11147.016 1467000 -64989.265 -64989.265 -65056.779 -65056.779 261.28702 261.28702 51956.813 51956.813 -6872.9518 -6872.9518 Loop time of 10.9527 on 1 procs for 1000 steps with 2000 atoms Performance: 7.888 ns/day, 3.042 hours/ns, 91.301 timesteps/s, 182.603 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053023 | 0.053023 | 0.053023 | 0.0 | 0.48 Output | 3.0557e-05 | 3.0557e-05 | 3.0557e-05 | 0.0 | 0.00 Modify | 0.060242 | 0.060242 | 0.060242 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79102e+06 ave 2.79102e+06 max 2.79102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791016 Ave neighs/atom = 1395.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149442997557, Press = 29.1128211015258 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1467000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1467000 -64989.265 -64989.265 -65056.779 -65056.779 261.28702 261.28702 51956.813 51956.813 -6872.9518 -6872.9518 1468000 -64992.848 -64992.848 -65057.426 -65057.426 249.92433 249.92433 51950.83 51950.83 -5234.9522 -5234.9522 Loop time of 10.9792 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.082 timesteps/s, 182.163 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052724 | 0.052724 | 0.052724 | 0.0 | 0.48 Output | 4.1488e-05 | 4.1488e-05 | 4.1488e-05 | 0.0 | 0.00 Modify | 0.060307 | 0.060307 | 0.060307 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79154e+06 ave 2.79154e+06 max 2.79154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791540 Ave neighs/atom = 1395.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149258538089, Press = 28.1940427949594 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1468000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1468000 -64992.848 -64992.848 -65057.426 -65057.426 249.92433 249.92433 51950.83 51950.83 -5234.9522 -5234.9522 1469000 -64992.323 -64992.323 -65058.385 -65058.385 255.66542 255.66542 51934.574 51934.574 -270.10162 -270.10162 Loop time of 11.4353 on 1 procs for 1000 steps with 2000 atoms Performance: 7.556 ns/day, 3.176 hours/ns, 87.448 timesteps/s, 174.896 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057807 | 0.057807 | 0.057807 | 0.0 | 0.51 Output | 3.6468e-05 | 3.6468e-05 | 3.6468e-05 | 0.0 | 0.00 Modify | 0.067976 | 0.067976 | 0.067976 | 0.0 | 0.59 Other | | 0.01564 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79221e+06 ave 2.79221e+06 max 2.79221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792210 Ave neighs/atom = 1396.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149379395568, Press = 27.5476996801646 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1469000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1469000 -64992.323 -64992.323 -65058.385 -65058.385 255.66542 255.66542 51934.574 51934.574 -270.10162 -270.10162 1470000 -64995.181 -64995.181 -65058.669 -65058.669 245.70386 245.70386 51926.879 51926.879 2126.0989 2126.0989 Loop time of 11.0718 on 1 procs for 1000 steps with 2000 atoms Performance: 7.804 ns/day, 3.075 hours/ns, 90.320 timesteps/s, 180.640 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058167 | 0.058167 | 0.058167 | 0.0 | 0.53 Output | 3.8833e-05 | 3.8833e-05 | 3.8833e-05 | 0.0 | 0.00 Modify | 0.06848 | 0.06848 | 0.06848 | 0.0 | 0.62 Other | | 0.01671 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792454 Ave neighs/atom = 1396.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149423065383, Press = 27.722035824626 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1470000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1470000 -64995.181 -64995.181 -65058.669 -65058.669 245.70386 245.70386 51926.879 51926.879 2126.0989 2126.0989 1471000 -64992.58 -64992.58 -65057.333 -65057.333 250.60204 250.60204 51922.75 51922.75 3837.9841 3837.9841 Loop time of 11.1057 on 1 procs for 1000 steps with 2000 atoms Performance: 7.780 ns/day, 3.085 hours/ns, 90.044 timesteps/s, 180.088 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057357 | 0.057357 | 0.057357 | 0.0 | 0.52 Output | 8.5691e-05 | 8.5691e-05 | 8.5691e-05 | 0.0 | 0.00 Modify | 0.069181 | 0.069181 | 0.069181 | 0.0 | 0.62 Other | | 0.01647 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79309e+06 ave 2.79309e+06 max 2.79309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793092 Ave neighs/atom = 1396.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149202247905, Press = 25.3868156486796 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1471000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1471000 -64992.58 -64992.58 -65057.333 -65057.333 250.60204 250.60204 51922.75 51922.75 3837.9841 3837.9841 1472000 -64992.334 -64992.334 -65057.61 -65057.61 252.62319 252.62319 51915.351 51915.351 5971.0675 5971.0675 Loop time of 11.1799 on 1 procs for 1000 steps with 2000 atoms Performance: 7.728 ns/day, 3.106 hours/ns, 89.447 timesteps/s, 178.893 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.038 | 11.038 | 11.038 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056861 | 0.056861 | 0.056861 | 0.0 | 0.51 Output | 5.7577e-05 | 5.7577e-05 | 5.7577e-05 | 0.0 | 0.00 Modify | 0.069225 | 0.069225 | 0.069225 | 0.0 | 0.62 Other | | 0.01586 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79346e+06 ave 2.79346e+06 max 2.79346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793464 Ave neighs/atom = 1396.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14939587067, Press = 24.0904467969434 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1472000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1472000 -64992.334 -64992.334 -65057.61 -65057.61 252.62319 252.62319 51915.351 51915.351 5971.0675 5971.0675 1473000 -64992.118 -64992.118 -65056.838 -65056.838 250.47431 250.47431 51929.612 51929.612 1739.9876 1739.9876 Loop time of 11.0761 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.077 hours/ns, 90.285 timesteps/s, 180.570 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055593 | 0.055593 | 0.055593 | 0.0 | 0.50 Output | 3.6538e-05 | 3.6538e-05 | 3.6538e-05 | 0.0 | 0.00 Modify | 0.066991 | 0.066991 | 0.066991 | 0.0 | 0.60 Other | | 0.01506 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79362e+06 ave 2.79362e+06 max 2.79362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793620 Ave neighs/atom = 1396.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149405196513, Press = 24.6418021139194 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1473000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1473000 -64992.118 -64992.118 -65056.838 -65056.838 250.47431 250.47431 51929.612 51929.612 1739.9876 1739.9876 1474000 -64991.426 -64991.426 -65056.369 -65056.369 251.33353 251.33353 51898.363 51898.363 11512.658 11512.658 Loop time of 11.0764 on 1 procs for 1000 steps with 2000 atoms Performance: 7.800 ns/day, 3.077 hours/ns, 90.282 timesteps/s, 180.564 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055724 | 0.055724 | 0.055724 | 0.0 | 0.50 Output | 4.7379e-05 | 4.7379e-05 | 4.7379e-05 | 0.0 | 0.00 Modify | 0.067697 | 0.067697 | 0.067697 | 0.0 | 0.61 Other | | 0.01497 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79296e+06 ave 2.79296e+06 max 2.79296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792956 Ave neighs/atom = 1396.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149300478211, Press = 23.0425696322243 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1474000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1474000 -64991.426 -64991.426 -65056.369 -65056.369 251.33353 251.33353 51898.363 51898.363 11512.658 11512.658 1475000 -64992.674 -64992.674 -65057.956 -65057.956 252.6486 252.6486 51898.812 51898.812 11218.167 11218.167 Loop time of 11.0673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.807 ns/day, 3.074 hours/ns, 90.356 timesteps/s, 180.713 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057694 | 0.057694 | 0.057694 | 0.0 | 0.52 Output | 3.716e-05 | 3.716e-05 | 3.716e-05 | 0.0 | 0.00 Modify | 0.068505 | 0.068505 | 0.068505 | 0.0 | 0.62 Other | | 0.01656 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79435e+06 ave 2.79435e+06 max 2.79435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794346 Ave neighs/atom = 1397.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149486121662, Press = 23.0751375136439 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1475000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1475000 -64992.674 -64992.674 -65057.956 -65057.956 252.6486 252.6486 51898.812 51898.812 11218.167 11218.167 1476000 -64992.229 -64992.229 -65057.365 -65057.365 252.08442 252.08442 51923.177 51923.177 3546.1285 3546.1285 Loop time of 11.0287 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.673 timesteps/s, 181.346 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055023 | 0.055023 | 0.055023 | 0.0 | 0.50 Output | 3.751e-05 | 3.751e-05 | 3.751e-05 | 0.0 | 0.00 Modify | 0.066295 | 0.066295 | 0.066295 | 0.0 | 0.60 Other | | 0.01458 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79477e+06 ave 2.79477e+06 max 2.79477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794766 Ave neighs/atom = 1397.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149306066415, Press = 24.885392695256 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1476000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1476000 -64992.229 -64992.229 -65057.365 -65057.365 252.08442 252.08442 51923.177 51923.177 3546.1285 3546.1285 1477000 -64993.617 -64993.617 -65057.118 -65057.118 245.75569 245.75569 51947.131 51947.131 -4016.975 -4016.975 Loop time of 11.015 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.785 timesteps/s, 181.570 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054849 | 0.054849 | 0.054849 | 0.0 | 0.50 Output | 3.8201e-05 | 3.8201e-05 | 3.8201e-05 | 0.0 | 0.00 Modify | 0.066001 | 0.066001 | 0.066001 | 0.0 | 0.60 Other | | 0.01442 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79322e+06 ave 2.79322e+06 max 2.79322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793218 Ave neighs/atom = 1396.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149470851087, Press = 25.8001361277921 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1477000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1477000 -64993.617 -64993.617 -65057.118 -65057.118 245.75569 245.75569 51947.131 51947.131 -4016.975 -4016.975 1478000 -64991.495 -64991.495 -65056.593 -65056.593 251.93644 251.93644 51937.199 51937.199 -847.50542 -847.50542 Loop time of 11.0587 on 1 procs for 1000 steps with 2000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.426 timesteps/s, 180.853 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05662 | 0.05662 | 0.05662 | 0.0 | 0.51 Output | 3.7551e-05 | 3.7551e-05 | 3.7551e-05 | 0.0 | 0.00 Modify | 0.068802 | 0.068802 | 0.068802 | 0.0 | 0.62 Other | | 0.01626 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79229e+06 ave 2.79229e+06 max 2.79229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792286 Ave neighs/atom = 1396.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149531267366, Press = 27.0263107908771 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1478000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1478000 -64991.495 -64991.495 -65056.593 -65056.593 251.93644 251.93644 51937.199 51937.199 -847.50542 -847.50542 1479000 -64993.646 -64993.646 -65058.182 -65058.182 249.75844 249.75844 51986.172 51986.172 -16199.6 -16199.6 Loop time of 11.0848 on 1 procs for 1000 steps with 2000 atoms Performance: 7.794 ns/day, 3.079 hours/ns, 90.214 timesteps/s, 180.428 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056468 | 0.056468 | 0.056468 | 0.0 | 0.51 Output | 4.0977e-05 | 4.0977e-05 | 4.0977e-05 | 0.0 | 0.00 Modify | 0.06864 | 0.06864 | 0.06864 | 0.0 | 0.62 Other | | 0.01614 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79287e+06 ave 2.79287e+06 max 2.79287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792866 Ave neighs/atom = 1396.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149972280679, Press = 27.0934441567857 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1479000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1479000 -64993.646 -64993.646 -65058.182 -65058.182 249.75844 249.75844 51986.172 51986.172 -16199.6 -16199.6 1480000 -64993.672 -64993.672 -65059.02 -65059.02 252.90384 252.90384 51941.416 51941.416 -2364.2458 -2364.2458 Loop time of 11.0702 on 1 procs for 1000 steps with 2000 atoms Performance: 7.805 ns/day, 3.075 hours/ns, 90.332 timesteps/s, 180.665 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057204 | 0.057204 | 0.057204 | 0.0 | 0.52 Output | 4.3552e-05 | 4.3552e-05 | 4.3552e-05 | 0.0 | 0.00 Modify | 0.068748 | 0.068748 | 0.068748 | 0.0 | 0.62 Other | | 0.01646 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79001e+06 ave 2.79001e+06 max 2.79001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790012 Ave neighs/atom = 1395.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150166899176, Press = 28.912601585152 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1480000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1480000 -64993.672 -64993.672 -65059.02 -65059.02 252.90384 252.90384 51941.416 51941.416 -2364.2458 -2364.2458 1481000 -64992.167 -64992.167 -65057.128 -65057.128 251.40422 251.40422 51952.807 51952.807 -5734.3004 -5734.3004 Loop time of 11.0705 on 1 procs for 1000 steps with 2000 atoms Performance: 7.805 ns/day, 3.075 hours/ns, 90.330 timesteps/s, 180.660 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056976 | 0.056976 | 0.056976 | 0.0 | 0.51 Output | 5.3921e-05 | 5.3921e-05 | 5.3921e-05 | 0.0 | 0.00 Modify | 0.068447 | 0.068447 | 0.068447 | 0.0 | 0.62 Other | | 0.01644 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79255e+06 ave 2.79255e+06 max 2.79255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792554 Ave neighs/atom = 1396.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150169897877, Press = 29.8726146996259 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1481000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1481000 -64992.167 -64992.167 -65057.128 -65057.128 251.40422 251.40422 51952.807 51952.807 -5734.3004 -5734.3004 1482000 -64990.74 -64990.74 -65057.381 -65057.381 257.90801 257.90801 51952.434 51952.434 -5355.4239 -5355.4239 Loop time of 11.4298 on 1 procs for 1000 steps with 2000 atoms Performance: 7.559 ns/day, 3.175 hours/ns, 87.491 timesteps/s, 174.981 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.283 | 11.283 | 11.283 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058881 | 0.058881 | 0.058881 | 0.0 | 0.52 Output | 4.2669e-05 | 4.2669e-05 | 4.2669e-05 | 0.0 | 0.00 Modify | 0.0713 | 0.0713 | 0.0713 | 0.0 | 0.62 Other | | 0.01654 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791916 Ave neighs/atom = 1395.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15036378826, Press = 29.0882911330093 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1482000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1482000 -64990.74 -64990.74 -65057.381 -65057.381 257.90801 257.90801 51952.434 51952.434 -5355.4239 -5355.4239 1483000 -64989.308 -64989.308 -65056.858 -65056.858 261.42715 261.42715 51940.097 51940.097 -1714.6691 -1714.6691 Loop time of 11.058 on 1 procs for 1000 steps with 2000 atoms Performance: 7.813 ns/day, 3.072 hours/ns, 90.432 timesteps/s, 180.864 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057299 | 0.057299 | 0.057299 | 0.0 | 0.52 Output | 7.2746e-05 | 7.2746e-05 | 7.2746e-05 | 0.0 | 0.00 Modify | 0.068157 | 0.068157 | 0.068157 | 0.0 | 0.62 Other | | 0.01637 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79193e+06 ave 2.79193e+06 max 2.79193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791928 Ave neighs/atom = 1395.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150239868964, Press = 28.853498307217 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1483000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1483000 -64989.308 -64989.308 -65056.858 -65056.858 261.42715 261.42715 51940.097 51940.097 -1714.6691 -1714.6691 1484000 -64997.043 -64997.043 -65060.112 -65060.112 244.08181 244.08181 51924.085 51924.085 3018.3679 3018.3679 Loop time of 11.1696 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.529 timesteps/s, 179.058 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055293 | 0.055293 | 0.055293 | 0.0 | 0.50 Output | 0.00027659 | 0.00027659 | 0.00027659 | 0.0 | 0.00 Modify | 0.06633 | 0.06633 | 0.06633 | 0.0 | 0.59 Other | | 0.01369 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79259e+06 ave 2.79259e+06 max 2.79259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792586 Ave neighs/atom = 1396.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150209470793, Press = 29.2907683735808 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1484000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1484000 -64997.043 -64997.043 -65060.112 -65060.112 244.08181 244.08181 51924.085 51924.085 3018.3679 3018.3679 1485000 -64994.748 -64994.748 -65059.019 -65059.019 248.73262 248.73262 51924.983 51924.983 2957.9991 2957.9991 Loop time of 11.0657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.808 ns/day, 3.074 hours/ns, 90.369 timesteps/s, 180.738 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055565 | 0.055565 | 0.055565 | 0.0 | 0.50 Output | 6.428e-05 | 6.428e-05 | 6.428e-05 | 0.0 | 0.00 Modify | 0.067338 | 0.067338 | 0.067338 | 0.0 | 0.61 Other | | 0.01422 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79336e+06 ave 2.79336e+06 max 2.79336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793362 Ave neighs/atom = 1396.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150077563082, Press = 28.7124471964829 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1485000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1485000 -64994.748 -64994.748 -65059.019 -65059.019 248.73262 248.73262 51924.983 51924.983 2957.9991 2957.9991 1486000 -64991.793 -64991.793 -65057.105 -65057.105 252.76551 252.76551 51912.993 51912.993 6717.0559 6717.0559 Loop time of 11.2856 on 1 procs for 1000 steps with 2000 atoms Performance: 7.656 ns/day, 3.135 hours/ns, 88.608 timesteps/s, 177.217 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.14 | 11.14 | 11.14 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057837 | 0.057837 | 0.057837 | 0.0 | 0.51 Output | 6.1736e-05 | 6.1736e-05 | 6.1736e-05 | 0.0 | 0.00 Modify | 0.071024 | 0.071024 | 0.071024 | 0.0 | 0.63 Other | | 0.01711 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79351e+06 ave 2.79351e+06 max 2.79351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793514 Ave neighs/atom = 1396.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149929080244, Press = 28.4054104911689 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1486000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1486000 -64991.793 -64991.793 -65057.105 -65057.105 252.76551 252.76551 51912.993 51912.993 6717.0559 6717.0559 1487000 -64991.763 -64991.763 -65057.035 -65057.035 252.60903 252.60903 51876.598 51876.598 18302.251 18302.251 Loop time of 11.3969 on 1 procs for 1000 steps with 2000 atoms Performance: 7.581 ns/day, 3.166 hours/ns, 87.743 timesteps/s, 175.487 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.248 | 11.248 | 11.248 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058823 | 0.058823 | 0.058823 | 0.0 | 0.52 Output | 8.1703e-05 | 8.1703e-05 | 8.1703e-05 | 0.0 | 0.00 Modify | 0.072215 | 0.072215 | 0.072215 | 0.0 | 0.63 Other | | 0.01781 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79384e+06 ave 2.79384e+06 max 2.79384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793844 Ave neighs/atom = 1396.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1493197029, Press = 29.8609865582398 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1487000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1487000 -64991.763 -64991.763 -65057.035 -65057.035 252.60903 252.60903 51876.598 51876.598 18302.251 18302.251 1488000 -64993.469 -64993.469 -65056.9 -65056.9 245.48759 245.48759 51902.599 51902.599 10333.268 10333.268 Loop time of 11.3155 on 1 procs for 1000 steps with 2000 atoms Performance: 7.636 ns/day, 3.143 hours/ns, 88.374 timesteps/s, 176.748 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.17 | 11.17 | 11.17 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057416 | 0.057416 | 0.057416 | 0.0 | 0.51 Output | 0.00015216 | 0.00015216 | 0.00015216 | 0.0 | 0.00 Modify | 0.071272 | 0.071272 | 0.071272 | 0.0 | 0.63 Other | | 0.01674 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79548e+06 ave 2.79548e+06 max 2.79548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795478 Ave neighs/atom = 1397.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149536674148, Press = 32.4000095179668 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1488000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1488000 -64993.469 -64993.469 -65056.9 -65056.9 245.48759 245.48759 51902.599 51902.599 10333.268 10333.268 1489000 -64992.144 -64992.144 -65059.256 -65059.256 259.73093 259.73093 51925.066 51925.066 2778.4688 2778.4688 Loop time of 11.0331 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.637 timesteps/s, 181.273 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055519 | 0.055519 | 0.055519 | 0.0 | 0.50 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.067366 | 0.067366 | 0.067366 | 0.0 | 0.61 Other | | 0.01475 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79463e+06 ave 2.79463e+06 max 2.79463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794628 Ave neighs/atom = 1397.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149794801179, Press = 33.7355335386265 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1489000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1489000 -64992.144 -64992.144 -65059.256 -65059.256 259.73093 259.73093 51925.066 51925.066 2778.4688 2778.4688 1490000 -64991.912 -64991.912 -65058.183 -65058.183 256.47471 256.47471 51929.749 51929.749 1498.8888 1498.8888 Loop time of 11.0534 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.470 timesteps/s, 180.939 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054983 | 0.054983 | 0.054983 | 0.0 | 0.50 Output | 3.5236e-05 | 3.5236e-05 | 3.5236e-05 | 0.0 | 0.00 Modify | 0.066932 | 0.066932 | 0.066932 | 0.0 | 0.61 Other | | 0.0151 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793418 Ave neighs/atom = 1396.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149569882649, Press = 34.9475135670315 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1490000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1490000 -64991.912 -64991.912 -65058.183 -65058.183 256.47471 256.47471 51929.749 51929.749 1498.8888 1498.8888 1491000 -64993.43 -64993.43 -65058.922 -65058.922 253.46254 253.46254 51940.981 51940.981 -2287.6384 -2287.6384 Loop time of 11.0804 on 1 procs for 1000 steps with 2000 atoms Performance: 7.798 ns/day, 3.078 hours/ns, 90.250 timesteps/s, 180.499 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057136 | 0.057136 | 0.057136 | 0.0 | 0.52 Output | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 | 0.0 | 0.00 Modify | 0.06885 | 0.06885 | 0.06885 | 0.0 | 0.62 Other | | 0.01623 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79321e+06 ave 2.79321e+06 max 2.79321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793212 Ave neighs/atom = 1396.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149934449845, Press = 33.7399796084586 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1491000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1491000 -64993.43 -64993.43 -65058.922 -65058.922 253.46254 253.46254 51940.981 51940.981 -2287.6384 -2287.6384 1492000 -64995.125 -64995.125 -65059.246 -65059.246 248.15278 248.15278 51949.705 51949.705 -4997.1005 -4997.1005 Loop time of 11.0826 on 1 procs for 1000 steps with 2000 atoms Performance: 7.796 ns/day, 3.079 hours/ns, 90.231 timesteps/s, 180.463 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057568 | 0.057568 | 0.057568 | 0.0 | 0.52 Output | 5.3491e-05 | 5.3491e-05 | 5.3491e-05 | 0.0 | 0.00 Modify | 0.069882 | 0.069882 | 0.069882 | 0.0 | 0.63 Other | | 0.01659 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79263e+06 ave 2.79263e+06 max 2.79263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792634 Ave neighs/atom = 1396.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149524138863, Press = 33.8543661410408 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1492000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1492000 -64995.125 -64995.125 -65059.246 -65059.246 248.15278 248.15278 51949.705 51949.705 -4997.1005 -4997.1005 1493000 -64990.144 -64990.144 -65057.475 -65057.475 260.57602 260.57602 51970.061 51970.061 -10908.241 -10908.241 Loop time of 11.1864 on 1 procs for 1000 steps with 2000 atoms Performance: 7.724 ns/day, 3.107 hours/ns, 89.394 timesteps/s, 178.788 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057759 | 0.057759 | 0.057759 | 0.0 | 0.52 Output | 3.6859e-05 | 3.6859e-05 | 3.6859e-05 | 0.0 | 0.00 Modify | 0.069314 | 0.069314 | 0.069314 | 0.0 | 0.62 Other | | 0.01687 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79205e+06 ave 2.79205e+06 max 2.79205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792048 Ave neighs/atom = 1396.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149414575105, Press = 32.5252129733367 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1493000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1493000 -64990.144 -64990.144 -65057.475 -65057.475 260.57602 260.57602 51970.061 51970.061 -10908.241 -10908.241 1494000 -64989.453 -64989.453 -65055.982 -65055.982 257.47426 257.47426 51966.149 51966.149 -9703.3003 -9703.3003 Loop time of 11.1739 on 1 procs for 1000 steps with 2000 atoms Performance: 7.732 ns/day, 3.104 hours/ns, 89.495 timesteps/s, 178.989 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.03 | 11.03 | 11.03 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057911 | 0.057911 | 0.057911 | 0.0 | 0.52 Output | 3.8753e-05 | 3.8753e-05 | 3.8753e-05 | 0.0 | 0.00 Modify | 0.069038 | 0.069038 | 0.069038 | 0.0 | 0.62 Other | | 0.01646 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79109e+06 ave 2.79109e+06 max 2.79109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791088 Ave neighs/atom = 1395.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14948993364, Press = 31.3400234584247 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1494000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1494000 -64989.453 -64989.453 -65055.982 -65055.982 257.47426 257.47426 51966.149 51966.149 -9703.3003 -9703.3003 1495000 -64993.203 -64993.203 -65057.523 -65057.523 248.92462 248.92462 51994.669 51994.669 -18658.166 -18658.166 Loop time of 11.1318 on 1 procs for 1000 steps with 2000 atoms Performance: 7.762 ns/day, 3.092 hours/ns, 89.833 timesteps/s, 179.665 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.99 | 10.99 | 10.99 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057346 | 0.057346 | 0.057346 | 0.0 | 0.52 Output | 5.9391e-05 | 5.9391e-05 | 5.9391e-05 | 0.0 | 0.00 Modify | 0.068369 | 0.068369 | 0.068369 | 0.0 | 0.61 Other | | 0.01632 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79171e+06 ave 2.79171e+06 max 2.79171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791706 Ave neighs/atom = 1395.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149811379971, Press = 30.6853987604216 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1495000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1495000 -64993.203 -64993.203 -65057.523 -65057.523 248.92462 248.92462 51994.669 51994.669 -18658.166 -18658.166 1496000 -64992.59 -64992.59 -65057.313 -65057.313 250.48342 250.48342 51992.518 51992.518 -17918.593 -17918.593 Loop time of 11.1278 on 1 procs for 1000 steps with 2000 atoms Performance: 7.764 ns/day, 3.091 hours/ns, 89.865 timesteps/s, 179.729 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.001 | 11.001 | 11.001 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053515 | 0.053515 | 0.053515 | 0.0 | 0.48 Output | 3.6117e-05 | 3.6117e-05 | 3.6117e-05 | 0.0 | 0.00 Modify | 0.061505 | 0.061505 | 0.061505 | 0.0 | 0.55 Other | | 0.01185 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16514 ave 16514 max 16514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78992e+06 ave 2.78992e+06 max 2.78992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789922 Ave neighs/atom = 1394.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149754460407, Press = 31.7826641966275 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1496000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1496000 -64992.59 -64992.59 -65057.313 -65057.313 250.48342 250.48342 51992.518 51992.518 -17918.593 -17918.593 1497000 -64991.488 -64991.488 -65058.698 -65058.698 260.11233 260.11233 51965.521 51965.521 -9818.5682 -9818.5682 Loop time of 11.1747 on 1 procs for 1000 steps with 2000 atoms Performance: 7.732 ns/day, 3.104 hours/ns, 89.488 timesteps/s, 178.976 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.042 | 11.042 | 11.042 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055203 | 0.055203 | 0.055203 | 0.0 | 0.49 Output | 5.3881e-05 | 5.3881e-05 | 5.3881e-05 | 0.0 | 0.00 Modify | 0.064061 | 0.064061 | 0.064061 | 0.0 | 0.57 Other | | 0.01349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79009e+06 ave 2.79009e+06 max 2.79009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790094 Ave neighs/atom = 1395.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149480585547, Press = 30.9907252740853 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1497000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1497000 -64991.488 -64991.488 -65058.698 -65058.698 260.11233 260.11233 51965.521 51965.521 -9818.5682 -9818.5682 1498000 -64995.286 -64995.286 -65061.134 -65061.134 254.83943 254.83943 51940.833 51940.833 -2504.1615 -2504.1615 Loop time of 11.2654 on 1 procs for 1000 steps with 2000 atoms Performance: 7.669 ns/day, 3.129 hours/ns, 88.767 timesteps/s, 177.534 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.118 | 11.118 | 11.118 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059271 | 0.059271 | 0.059271 | 0.0 | 0.53 Output | 4.1368e-05 | 4.1368e-05 | 4.1368e-05 | 0.0 | 0.00 Modify | 0.070251 | 0.070251 | 0.070251 | 0.0 | 0.62 Other | | 0.01746 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79154e+06 ave 2.79154e+06 max 2.79154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791544 Ave neighs/atom = 1395.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149436163338, Press = 30.664206467234 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1498000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1498000 -64995.286 -64995.286 -65061.134 -65061.134 254.83943 254.83943 51940.833 51940.833 -2504.1615 -2504.1615 1499000 -64990.403 -64990.403 -65054.849 -65054.849 249.41132 249.41132 51925.889 51925.889 3041.0491 3041.0491 Loop time of 11.2303 on 1 procs for 1000 steps with 2000 atoms Performance: 7.694 ns/day, 3.120 hours/ns, 89.045 timesteps/s, 178.090 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.084 | 11.084 | 11.084 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059405 | 0.059405 | 0.059405 | 0.0 | 0.53 Output | 3.6939e-05 | 3.6939e-05 | 3.6939e-05 | 0.0 | 0.00 Modify | 0.069826 | 0.069826 | 0.069826 | 0.0 | 0.62 Other | | 0.01746 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79274e+06 ave 2.79274e+06 max 2.79274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792736 Ave neighs/atom = 1396.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149449699042, Press = 33.0427707744124 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1499000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1499000 -64990.403 -64990.403 -65054.849 -65054.849 249.41132 249.41132 51925.889 51925.889 3041.0491 3041.0491 1500000 -64992.944 -64992.944 -65057.427 -65057.427 249.55555 249.55555 51924.464 51924.464 3081.7002 3081.7002 Loop time of 11.0434 on 1 procs for 1000 steps with 2000 atoms Performance: 7.824 ns/day, 3.068 hours/ns, 90.552 timesteps/s, 181.104 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058761 | 0.058761 | 0.058761 | 0.0 | 0.53 Output | 3.7721e-05 | 3.7721e-05 | 3.7721e-05 | 0.0 | 0.00 Modify | 0.069212 | 0.069212 | 0.069212 | 0.0 | 0.63 Other | | 0.01748 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79311e+06 ave 2.79311e+06 max 2.79311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793112 Ave neighs/atom = 1396.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149462214225, Press = 32.1155065405867 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1500000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1500000 -64992.944 -64992.944 -65057.427 -65057.427 249.55555 249.55555 51924.464 51924.464 3081.7002 3081.7002 1501000 -64989.78 -64989.78 -65057.128 -65057.128 260.64515 260.64515 51908.925 51908.925 8139.6884 8139.6884 Loop time of 11.1522 on 1 procs for 1000 steps with 2000 atoms Performance: 7.747 ns/day, 3.098 hours/ns, 89.669 timesteps/s, 179.337 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.006 | 11.006 | 11.006 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059145 | 0.059145 | 0.059145 | 0.0 | 0.53 Output | 3.6999e-05 | 3.6999e-05 | 3.6999e-05 | 0.0 | 0.00 Modify | 0.06919 | 0.06919 | 0.06919 | 0.0 | 0.62 Other | | 0.01746 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79337e+06 ave 2.79337e+06 max 2.79337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793374 Ave neighs/atom = 1396.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149969686071, Press = 33.968304071375 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1501000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1501000 -64989.78 -64989.78 -65057.128 -65057.128 260.64515 260.64515 51908.925 51908.925 8139.6884 8139.6884 1502000 -64992.513 -64992.513 -65057.805 -65057.805 252.68808 252.68808 51891.396 51891.396 13521.696 13521.696 Loop time of 11.0122 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.808 timesteps/s, 181.617 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054708 | 0.054708 | 0.054708 | 0.0 | 0.50 Output | 3.746e-05 | 3.746e-05 | 3.746e-05 | 0.0 | 0.00 Modify | 0.065514 | 0.065514 | 0.065514 | 0.0 | 0.59 Other | | 0.01455 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79442e+06 ave 2.79442e+06 max 2.79442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794424 Ave neighs/atom = 1397.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150013307009, Press = 36.6810212329195 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1502000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1502000 -64992.513 -64992.513 -65057.805 -65057.805 252.68808 252.68808 51891.396 51891.396 13521.696 13521.696 1503000 -64990.383 -64990.383 -65055.501 -65055.501 252.00982 252.00982 51899.093 51899.093 11728.414 11728.414 Loop time of 11.0171 on 1 procs for 1000 steps with 2000 atoms Performance: 7.842 ns/day, 3.060 hours/ns, 90.768 timesteps/s, 181.536 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055614 | 0.055614 | 0.055614 | 0.0 | 0.50 Output | 5.2038e-05 | 5.2038e-05 | 5.2038e-05 | 0.0 | 0.00 Modify | 0.066191 | 0.066191 | 0.066191 | 0.0 | 0.60 Other | | 0.01496 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79474e+06 ave 2.79474e+06 max 2.79474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794744 Ave neighs/atom = 1397.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150138580821, Press = 38.3914554233281 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1503000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1503000 -64990.383 -64990.383 -65055.501 -65055.501 252.00982 252.00982 51899.093 51899.093 11728.414 11728.414 1504000 -64990.099 -64990.099 -65057.154 -65057.154 259.51268 259.51268 51899.614 51899.614 10917.462 10917.462 Loop time of 11.1002 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.089 timesteps/s, 180.178 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05531 | 0.05531 | 0.05531 | 0.0 | 0.50 Output | 3.6468e-05 | 3.6468e-05 | 3.6468e-05 | 0.0 | 0.00 Modify | 0.066248 | 0.066248 | 0.066248 | 0.0 | 0.60 Other | | 0.01448 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79466e+06 ave 2.79466e+06 max 2.79466e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794662 Ave neighs/atom = 1397.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150325775265, Press = 40.6614475653185 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1504000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1504000 -64990.099 -64990.099 -65057.154 -65057.154 259.51268 259.51268 51899.614 51899.614 10917.462 10917.462 1505000 -64989.941 -64989.941 -65057.764 -65057.764 262.48083 262.48083 51918.731 51918.731 5139.2415 5139.2415 Loop time of 11.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.844 timesteps/s, 181.688 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054705 | 0.054705 | 0.054705 | 0.0 | 0.50 Output | 3.7059e-05 | 3.7059e-05 | 3.7059e-05 | 0.0 | 0.00 Modify | 0.065122 | 0.065122 | 0.065122 | 0.0 | 0.59 Other | | 0.01443 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79464e+06 ave 2.79464e+06 max 2.79464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794640 Ave neighs/atom = 1397.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150432596986, Press = 43.5158949212308 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1505000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1505000 -64989.941 -64989.941 -65057.764 -65057.764 262.48083 262.48083 51918.731 51918.731 5139.2415 5139.2415 1506000 -64992.059 -64992.059 -65057.476 -65057.476 253.17344 253.17344 51932.607 51932.607 423.45917 423.45917 Loop time of 11.4316 on 1 procs for 1000 steps with 2000 atoms Performance: 7.558 ns/day, 3.175 hours/ns, 87.477 timesteps/s, 174.954 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.293 | 11.293 | 11.293 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056845 | 0.056845 | 0.056845 | 0.0 | 0.50 Output | 3.8663e-05 | 3.8663e-05 | 3.8663e-05 | 0.0 | 0.00 Modify | 0.067532 | 0.067532 | 0.067532 | 0.0 | 0.59 Other | | 0.01456 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79357e+06 ave 2.79357e+06 max 2.79357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793572 Ave neighs/atom = 1396.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150227985317, Press = 44.2921433070106 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1506000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1506000 -64992.059 -64992.059 -65057.476 -65057.476 253.17344 253.17344 51932.607 51932.607 423.45917 423.45917 1507000 -64994.208 -64994.208 -65057.773 -65057.773 246.00046 246.00046 51935.408 51935.408 -282.28531 -282.28531 Loop time of 10.9988 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.919 timesteps/s, 181.838 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054927 | 0.054927 | 0.054927 | 0.0 | 0.50 Output | 3.5957e-05 | 3.5957e-05 | 3.5957e-05 | 0.0 | 0.00 Modify | 0.064546 | 0.064546 | 0.064546 | 0.0 | 0.59 Other | | 0.01425 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79313e+06 ave 2.79313e+06 max 2.79313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793130 Ave neighs/atom = 1396.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150205119223, Press = 42.1014139134691 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1507000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1507000 -64994.208 -64994.208 -65057.773 -65057.773 246.00046 246.00046 51935.408 51935.408 -282.28531 -282.28531 1508000 -64993.663 -64993.663 -65058.756 -65058.756 251.91644 251.91644 51945.705 51945.705 -3693.1492 -3693.1492 Loop time of 11.0129 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.803 timesteps/s, 181.606 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055291 | 0.055291 | 0.055291 | 0.0 | 0.50 Output | 5.1647e-05 | 5.1647e-05 | 5.1647e-05 | 0.0 | 0.00 Modify | 0.066571 | 0.066571 | 0.066571 | 0.0 | 0.60 Other | | 0.01449 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79292e+06 ave 2.79292e+06 max 2.79292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792920 Ave neighs/atom = 1396.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150378610159, Press = 44.4933055748735 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1508000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1508000 -64993.663 -64993.663 -65058.756 -65058.756 251.91644 251.91644 51945.705 51945.705 -3693.1492 -3693.1492 1509000 -64992.73 -64992.73 -65058.038 -65058.038 252.74792 252.74792 51992.071 51992.071 -18128.827 -18128.827 Loop time of 10.9885 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.005 timesteps/s, 182.009 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054642 | 0.054642 | 0.054642 | 0.0 | 0.50 Output | 3.6729e-05 | 3.6729e-05 | 3.6729e-05 | 0.0 | 0.00 Modify | 0.065249 | 0.065249 | 0.065249 | 0.0 | 0.59 Other | | 0.01354 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7924e+06 ave 2.7924e+06 max 2.7924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792398 Ave neighs/atom = 1396.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150328739015, Press = 42.9587113664852 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1509000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1509000 -64992.73 -64992.73 -65058.038 -65058.038 252.74792 252.74792 51992.071 51992.071 -18128.827 -18128.827 1510000 -64992.045 -64992.045 -65057.639 -65057.639 253.85463 253.85463 51946.686 51946.686 -3617.088 -3617.088 Loop time of 10.9916 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.978 timesteps/s, 181.957 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054737 | 0.054737 | 0.054737 | 0.0 | 0.50 Output | 3.6398e-05 | 3.6398e-05 | 3.6398e-05 | 0.0 | 0.00 Modify | 0.065367 | 0.065367 | 0.065367 | 0.0 | 0.59 Other | | 0.01456 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78985e+06 ave 2.78985e+06 max 2.78985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789850 Ave neighs/atom = 1394.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150211507026, Press = 40.801154666393 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1510000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1510000 -64992.045 -64992.045 -65057.639 -65057.639 253.85463 253.85463 51946.686 51946.686 -3617.088 -3617.088 1511000 -64993.617 -64993.617 -65056.01 -65056.01 241.46441 241.46441 51979.352 51979.352 -13808.894 -13808.894 Loop time of 10.9988 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.919 timesteps/s, 181.838 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054966 | 0.054966 | 0.054966 | 0.0 | 0.50 Output | 3.7811e-05 | 3.7811e-05 | 3.7811e-05 | 0.0 | 0.00 Modify | 0.065352 | 0.065352 | 0.065352 | 0.0 | 0.59 Other | | 0.01458 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792332 Ave neighs/atom = 1396.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14995731966, Press = 41.4556746314095 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1511000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1511000 -64993.617 -64993.617 -65056.01 -65056.01 241.46441 241.46441 51979.352 51979.352 -13808.894 -13808.894 1512000 -64990.569 -64990.569 -65054.399 -65054.399 247.02497 247.02497 51961.058 51961.058 -7692.0167 -7692.0167 Loop time of 10.9735 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.129 timesteps/s, 182.258 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054028 | 0.054028 | 0.054028 | 0.0 | 0.49 Output | 3.7219e-05 | 3.7219e-05 | 3.7219e-05 | 0.0 | 0.00 Modify | 0.06085 | 0.06085 | 0.06085 | 0.0 | 0.55 Other | | 0.01233 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79084e+06 ave 2.79084e+06 max 2.79084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790842 Ave neighs/atom = 1395.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149634960362, Press = 38.979362349089 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1512000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1512000 -64990.569 -64990.569 -65054.399 -65054.399 247.02497 247.02497 51961.058 51961.058 -7692.0167 -7692.0167 1513000 -64992.08 -64992.08 -65058.828 -65058.828 258.32196 258.32196 51947.142 51947.142 -4035.6741 -4035.6741 Loop time of 10.9657 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.193 timesteps/s, 182.387 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05359 | 0.05359 | 0.05359 | 0.0 | 0.49 Output | 3.7531e-05 | 3.7531e-05 | 3.7531e-05 | 0.0 | 0.00 Modify | 0.060581 | 0.060581 | 0.060581 | 0.0 | 0.55 Other | | 0.01222 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79126e+06 ave 2.79126e+06 max 2.79126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791264 Ave neighs/atom = 1395.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149810088174, Press = 39.3982366687769 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1513000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1513000 -64992.08 -64992.08 -65058.828 -65058.828 258.32196 258.32196 51947.142 51947.142 -4035.6741 -4035.6741 1514000 -64991.893 -64991.893 -65059.44 -65059.44 261.41437 261.41437 51922.705 51922.705 3448.1724 3448.1724 Loop time of 11.1152 on 1 procs for 1000 steps with 2000 atoms Performance: 7.773 ns/day, 3.088 hours/ns, 89.967 timesteps/s, 179.934 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.979 | 10.979 | 10.979 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055332 | 0.055332 | 0.055332 | 0.0 | 0.50 Output | 5.6536e-05 | 5.6536e-05 | 5.6536e-05 | 0.0 | 0.00 Modify | 0.066098 | 0.066098 | 0.066098 | 0.0 | 0.59 Other | | 0.01473 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792330 Ave neighs/atom = 1396.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149776163812, Press = 38.8773090411719 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1514000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1514000 -64991.893 -64991.893 -65059.44 -65059.44 261.41437 261.41437 51922.705 51922.705 3448.1724 3448.1724 1515000 -64993.563 -64993.563 -65058.365 -65058.365 250.79356 250.79356 51908.433 51908.433 7890.0984 7890.0984 Loop time of 11.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.804 timesteps/s, 181.608 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055295 | 0.055295 | 0.055295 | 0.0 | 0.50 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.066767 | 0.066767 | 0.066767 | 0.0 | 0.61 Other | | 0.01501 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79329e+06 ave 2.79329e+06 max 2.79329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793288 Ave neighs/atom = 1396.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149245670352, Press = 37.4123480762923 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1515000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1515000 -64993.563 -64993.563 -65058.365 -65058.365 250.79356 250.79356 51908.433 51908.433 7890.0984 7890.0984 1516000 -64991.708 -64991.708 -65055.358 -65055.358 246.33457 246.33457 51897.614 51897.614 11984.446 11984.446 Loop time of 11.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.315 timesteps/s, 180.631 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054641 | 0.054641 | 0.054641 | 0.0 | 0.49 Output | 3.6388e-05 | 3.6388e-05 | 3.6388e-05 | 0.0 | 0.00 Modify | 0.064765 | 0.064765 | 0.064765 | 0.0 | 0.58 Other | | 0.01415 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79405e+06 ave 2.79405e+06 max 2.79405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794052 Ave neighs/atom = 1397.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149218702651, Press = 39.2073814692002 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1516000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1516000 -64991.708 -64991.708 -65055.358 -65055.358 246.33457 246.33457 51897.614 51897.614 11984.446 11984.446 1517000 -64991.638 -64991.638 -65057.052 -65057.052 253.15746 253.15746 51883.141 51883.141 16123.782 16123.782 Loop time of 11.0093 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.833 timesteps/s, 181.665 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054869 | 0.054869 | 0.054869 | 0.0 | 0.50 Output | 4.0315e-05 | 4.0315e-05 | 4.0315e-05 | 0.0 | 0.00 Modify | 0.066002 | 0.066002 | 0.066002 | 0.0 | 0.60 Other | | 0.01457 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79474e+06 ave 2.79474e+06 max 2.79474e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794740 Ave neighs/atom = 1397.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149306838121, Press = 40.7620351795372 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1517000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1517000 -64991.638 -64991.638 -65057.052 -65057.052 253.15746 253.15746 51883.141 51883.141 16123.782 16123.782 1518000 -64992.418 -64992.418 -65056.232 -65056.232 246.96865 246.96865 51862.345 51862.345 22826.23 22826.23 Loop time of 10.9981 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.925 timesteps/s, 181.850 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054372 | 0.054372 | 0.054372 | 0.0 | 0.49 Output | 0.00010926 | 0.00010926 | 0.00010926 | 0.0 | 0.00 Modify | 0.064023 | 0.064023 | 0.064023 | 0.0 | 0.58 Other | | 0.01379 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7952e+06 ave 2.7952e+06 max 2.7952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795196 Ave neighs/atom = 1397.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149390703195, Press = 40.1156858807304 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1518000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1518000 -64992.418 -64992.418 -65056.232 -65056.232 246.96865 246.96865 51862.345 51862.345 22826.23 22826.23 1519000 -64990.402 -64990.402 -65058.174 -65058.174 262.28577 262.28577 51925.573 51925.573 2858.8007 2858.8007 Loop time of 10.9754 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.113 timesteps/s, 182.226 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053702 | 0.053702 | 0.053702 | 0.0 | 0.49 Output | 3.8542e-05 | 3.8542e-05 | 3.8542e-05 | 0.0 | 0.00 Modify | 0.060859 | 0.060859 | 0.060859 | 0.0 | 0.55 Other | | 0.0123 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79624e+06 ave 2.79624e+06 max 2.79624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796238 Ave neighs/atom = 1398.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149234983892, Press = 42.1570427853958 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1519000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1519000 -64990.402 -64990.402 -65058.174 -65058.174 262.28577 262.28577 51925.573 51925.573 2858.8007 2858.8007 1520000 -64993.452 -64993.452 -65057.469 -65057.469 247.75187 247.75187 51929.428 51929.428 1582.2679 1582.2679 Loop time of 11.1073 on 1 procs for 1000 steps with 2000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.031 timesteps/s, 180.062 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05494 | 0.05494 | 0.05494 | 0.0 | 0.49 Output | 3.5797e-05 | 3.5797e-05 | 3.5797e-05 | 0.0 | 0.00 Modify | 0.06451 | 0.06451 | 0.06451 | 0.0 | 0.58 Other | | 0.01394 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79327e+06 ave 2.79327e+06 max 2.79327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793272 Ave neighs/atom = 1396.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149156356318, Press = 44.8526563852665 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1520000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1520000 -64993.452 -64993.452 -65057.469 -65057.469 247.75187 247.75187 51929.428 51929.428 1582.2679 1582.2679 1521000 -64992.552 -64992.552 -65057.868 -65057.868 252.78045 252.78045 51937.582 51937.582 -1030.1984 -1030.1984 Loop time of 11.009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.835 timesteps/s, 181.670 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054488 | 0.054488 | 0.054488 | 0.0 | 0.49 Output | 3.6167e-05 | 3.6167e-05 | 3.6167e-05 | 0.0 | 0.00 Modify | 0.065393 | 0.065393 | 0.065393 | 0.0 | 0.59 Other | | 0.01414 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79312e+06 ave 2.79312e+06 max 2.79312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793122 Ave neighs/atom = 1396.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149237468254, Press = 44.3166151903045 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1521000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1521000 -64992.552 -64992.552 -65057.868 -65057.868 252.78045 252.78045 51937.582 51937.582 -1030.1984 -1030.1984 1522000 -64993.646 -64993.646 -65059.352 -65059.352 254.29117 254.29117 51935.53 51935.53 -471.98877 -471.98877 Loop time of 10.9697 on 1 procs for 1000 steps with 2000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.160 timesteps/s, 182.321 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053117 | 0.053117 | 0.053117 | 0.0 | 0.48 Output | 3.6589e-05 | 3.6589e-05 | 3.6589e-05 | 0.0 | 0.00 Modify | 0.060797 | 0.060797 | 0.060797 | 0.0 | 0.55 Other | | 0.01221 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79258e+06 ave 2.79258e+06 max 2.79258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792582 Ave neighs/atom = 1396.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149072312532, Press = 42.0135076558127 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1522000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1522000 -64993.646 -64993.646 -65059.352 -65059.352 254.29117 254.29117 51935.53 51935.53 -471.98877 -471.98877 1523000 -64988.36 -64988.36 -65054.086 -65054.086 254.36731 254.36731 51990.352 51990.352 -16968.801 -16968.801 Loop time of 11.0201 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.743 timesteps/s, 181.486 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054906 | 0.054906 | 0.054906 | 0.0 | 0.50 Output | 3.6578e-05 | 3.6578e-05 | 3.6578e-05 | 0.0 | 0.00 Modify | 0.065531 | 0.065531 | 0.065531 | 0.0 | 0.59 Other | | 0.01435 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7927e+06 ave 2.7927e+06 max 2.7927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792698 Ave neighs/atom = 1396.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149362569334, Press = 41.7877892567406 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1523000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1523000 -64988.36 -64988.36 -65054.086 -65054.086 254.36731 254.36731 51990.352 51990.352 -16968.801 -16968.801 1524000 -64993.563 -64993.563 -65058.015 -65058.015 249.43542 249.43542 51945.586 51945.586 -3542.5966 -3542.5966 Loop time of 11.0203 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.742 timesteps/s, 181.484 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055141 | 0.055141 | 0.055141 | 0.0 | 0.50 Output | 5.4161e-05 | 5.4161e-05 | 5.4161e-05 | 0.0 | 0.00 Modify | 0.066791 | 0.066791 | 0.066791 | 0.0 | 0.61 Other | | 0.015 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16518 ave 16518 max 16518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79002e+06 ave 2.79002e+06 max 2.79002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790024 Ave neighs/atom = 1395.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149385269371, Press = 42.1556955159183 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1524000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1524000 -64993.563 -64993.563 -65058.015 -65058.015 249.43542 249.43542 51945.586 51945.586 -3542.5966 -3542.5966 1525000 -64993.675 -64993.675 -65059.094 -65059.094 253.18089 253.18089 51954.427 51954.427 -6624.2944 -6624.2944 Loop time of 11.0983 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.104 timesteps/s, 180.207 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05586 | 0.05586 | 0.05586 | 0.0 | 0.50 Output | 5.0124e-05 | 5.0124e-05 | 5.0124e-05 | 0.0 | 0.00 Modify | 0.066567 | 0.066567 | 0.066567 | 0.0 | 0.60 Other | | 0.01508 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79199e+06 ave 2.79199e+06 max 2.79199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791988 Ave neighs/atom = 1395.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149276455627, Press = 43.9987339679862 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1525000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1525000 -64993.675 -64993.675 -65059.094 -65059.094 253.18089 253.18089 51954.427 51954.427 -6624.2944 -6624.2944 1526000 -64992.452 -64992.452 -65056.815 -65056.815 249.08962 249.08962 51964.163 51964.163 -9273.8596 -9273.8596 Loop time of 11.0364 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.609 timesteps/s, 181.218 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055128 | 0.055128 | 0.055128 | 0.0 | 0.50 Output | 5.4752e-05 | 5.4752e-05 | 5.4752e-05 | 0.0 | 0.00 Modify | 0.066903 | 0.066903 | 0.066903 | 0.0 | 0.61 Other | | 0.01485 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79183e+06 ave 2.79183e+06 max 2.79183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791830 Ave neighs/atom = 1395.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149358443996, Press = 42.4249127298557 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1526000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1526000 -64992.452 -64992.452 -65056.815 -65056.815 249.08962 249.08962 51964.163 51964.163 -9273.8596 -9273.8596 1527000 -64991.088 -64991.088 -65057.391 -65057.391 256.5996 256.5996 51984.854 51984.854 -15766.028 -15766.028 Loop time of 11.0222 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.726 timesteps/s, 181.452 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054796 | 0.054796 | 0.054796 | 0.0 | 0.50 Output | 3.753e-05 | 3.753e-05 | 3.753e-05 | 0.0 | 0.00 Modify | 0.066482 | 0.066482 | 0.066482 | 0.0 | 0.60 Other | | 0.01473 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7915e+06 ave 2.7915e+06 max 2.7915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791498 Ave neighs/atom = 1395.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149333582293, Press = 43.57494396586 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1527000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1527000 -64991.088 -64991.088 -65057.391 -65057.391 256.5996 256.5996 51984.854 51984.854 -15766.028 -15766.028 1528000 -64989.984 -64989.984 -65056.823 -65056.823 258.67448 258.67448 51948.574 51948.574 -4313.1289 -4313.1289 Loop time of 11.0121 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.809 timesteps/s, 181.619 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055219 | 0.055219 | 0.055219 | 0.0 | 0.50 Output | 7.444e-05 | 7.444e-05 | 7.444e-05 | 0.0 | 0.00 Modify | 0.067048 | 0.067048 | 0.067048 | 0.0 | 0.61 Other | | 0.01477 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79041e+06 ave 2.79041e+06 max 2.79041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790412 Ave neighs/atom = 1395.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149246035768, Press = 43.9536646651908 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1528000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1528000 -64989.984 -64989.984 -65056.823 -65056.823 258.67448 258.67448 51948.574 51948.574 -4313.1289 -4313.1289 1529000 -64993.037 -64993.037 -65056.898 -65056.898 247.14656 247.14656 51930.739 51930.739 1132.6725 1132.6725 Loop time of 11.0062 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.858 timesteps/s, 181.715 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054801 | 0.054801 | 0.054801 | 0.0 | 0.50 Output | 5.7117e-05 | 5.7117e-05 | 5.7117e-05 | 0.0 | 0.00 Modify | 0.06599 | 0.06599 | 0.06599 | 0.0 | 0.60 Other | | 0.01461 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791920 Ave neighs/atom = 1395.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148999755207, Press = 43.5101304101783 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1529000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1529000 -64993.037 -64993.037 -65056.898 -65056.898 247.14656 247.14656 51930.739 51930.739 1132.6725 1132.6725 1530000 -64991.723 -64991.723 -65058.192 -65058.192 257.24085 257.24085 51890.249 51890.249 13721.741 13721.741 Loop time of 11.0691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.805 ns/day, 3.075 hours/ns, 90.341 timesteps/s, 180.682 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057289 | 0.057289 | 0.057289 | 0.0 | 0.52 Output | 0.00011342 | 0.00011342 | 0.00011342 | 0.0 | 0.00 Modify | 0.068448 | 0.068448 | 0.068448 | 0.0 | 0.62 Other | | 0.01656 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79318e+06 ave 2.79318e+06 max 2.79318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793178 Ave neighs/atom = 1396.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148990332959, Press = 44.5102073528654 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1530000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1530000 -64991.723 -64991.723 -65058.192 -65058.192 257.24085 257.24085 51890.249 51890.249 13721.741 13721.741 1531000 -64994.824 -64994.824 -65059.226 -65059.226 249.24385 249.24385 51907.579 51907.579 7894.593 7894.593 Loop time of 11.0708 on 1 procs for 1000 steps with 2000 atoms Performance: 7.804 ns/day, 3.075 hours/ns, 90.328 timesteps/s, 180.656 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.923 | 10.923 | 10.923 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058935 | 0.058935 | 0.058935 | 0.0 | 0.53 Output | 0.00016597 | 0.00016597 | 0.00016597 | 0.0 | 0.00 Modify | 0.071792 | 0.071792 | 0.071792 | 0.0 | 0.65 Other | | 0.01734 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79476e+06 ave 2.79476e+06 max 2.79476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794760 Ave neighs/atom = 1397.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149117794616, Press = 43.207092861722 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1531000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1531000 -64994.824 -64994.824 -65059.226 -65059.226 249.24385 249.24385 51907.579 51907.579 7894.593 7894.593 1532000 -64990.18 -64990.18 -65056.56 -65056.56 256.89516 256.89516 51910.397 51910.397 7464.0397 7464.0397 Loop time of 11.087 on 1 procs for 1000 steps with 2000 atoms Performance: 7.793 ns/day, 3.080 hours/ns, 90.196 timesteps/s, 180.392 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05898 | 0.05898 | 0.05898 | 0.0 | 0.53 Output | 3.766e-05 | 3.766e-05 | 3.766e-05 | 0.0 | 0.00 Modify | 0.069326 | 0.069326 | 0.069326 | 0.0 | 0.63 Other | | 0.01751 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79433e+06 ave 2.79433e+06 max 2.79433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794328 Ave neighs/atom = 1397.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148885556268, Press = 43.915301655343 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1532000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1532000 -64990.18 -64990.18 -65056.56 -65056.56 256.89516 256.89516 51910.397 51910.397 7464.0397 7464.0397 1533000 -64990.741 -64990.741 -65058.605 -65058.605 262.63779 262.63779 51867.377 51867.377 20862.072 20862.072 Loop time of 11.2365 on 1 procs for 1000 steps with 2000 atoms Performance: 7.689 ns/day, 3.121 hours/ns, 88.996 timesteps/s, 177.991 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.09 | 11.09 | 11.09 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059302 | 0.059302 | 0.059302 | 0.0 | 0.53 Output | 3.6809e-05 | 3.6809e-05 | 3.6809e-05 | 0.0 | 0.00 Modify | 0.070096 | 0.070096 | 0.070096 | 0.0 | 0.62 Other | | 0.01753 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79405e+06 ave 2.79405e+06 max 2.79405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794052 Ave neighs/atom = 1397.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149032954498, Press = 44.9720287150476 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1533000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1533000 -64990.741 -64990.741 -65058.605 -65058.605 262.63779 262.63779 51867.377 51867.377 20862.072 20862.072 1534000 -64991.796 -64991.796 -65058.579 -65058.579 258.45902 258.45902 51911.174 51911.174 7428.1361 7428.1361 Loop time of 11.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 7.706 ns/day, 3.114 hours/ns, 89.195 timesteps/s, 178.390 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.064 | 11.064 | 11.064 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058999 | 0.058999 | 0.058999 | 0.0 | 0.53 Output | 3.7419e-05 | 3.7419e-05 | 3.7419e-05 | 0.0 | 0.00 Modify | 0.070662 | 0.070662 | 0.070662 | 0.0 | 0.63 Other | | 0.01763 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79587e+06 ave 2.79587e+06 max 2.79587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795872 Ave neighs/atom = 1397.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148905660077, Press = 45.1455394089911 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1534000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1534000 -64991.796 -64991.796 -65058.579 -65058.579 258.45902 258.45902 51911.174 51911.174 7428.1361 7428.1361 1535000 -64993.995 -64993.995 -65058.023 -65058.023 247.79669 247.79669 51867.536 51867.536 20637.316 20637.316 Loop time of 11.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 7.753 ns/day, 3.095 hours/ns, 89.739 timesteps/s, 179.477 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.005 | 11.005 | 11.005 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055435 | 0.055435 | 0.055435 | 0.0 | 0.50 Output | 5.7728e-05 | 5.7728e-05 | 5.7728e-05 | 0.0 | 0.00 Modify | 0.068256 | 0.068256 | 0.068256 | 0.0 | 0.61 Other | | 0.01519 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79388e+06 ave 2.79388e+06 max 2.79388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793878 Ave neighs/atom = 1396.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148924803754, Press = 45.0888229599591 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1535000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1535000 -64993.995 -64993.995 -65058.023 -65058.023 247.79669 247.79669 51867.536 51867.536 20637.316 20637.316 1536000 -64994.899 -64994.899 -65060.195 -65060.195 252.70398 252.70398 51920.022 51920.022 4317.1328 4317.1328 Loop time of 11.1656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.738 ns/day, 3.102 hours/ns, 89.561 timesteps/s, 179.122 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.024 | 11.024 | 11.024 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056236 | 0.056236 | 0.056236 | 0.0 | 0.50 Output | 3.9123e-05 | 3.9123e-05 | 3.9123e-05 | 0.0 | 0.00 Modify | 0.069303 | 0.069303 | 0.069303 | 0.0 | 0.62 Other | | 0.01571 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79586e+06 ave 2.79586e+06 max 2.79586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795856 Ave neighs/atom = 1397.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148740998205, Press = 45.7533881755308 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1536000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1536000 -64994.899 -64994.899 -65060.195 -65060.195 252.70398 252.70398 51920.022 51920.022 4317.1328 4317.1328 1537000 -64991.086 -64991.086 -65058.053 -65058.053 259.168 259.168 51936.209 51936.209 -588.92688 -588.92688 Loop time of 11.0845 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.216 timesteps/s, 180.432 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056034 | 0.056034 | 0.056034 | 0.0 | 0.51 Output | 3.7771e-05 | 3.7771e-05 | 3.7771e-05 | 0.0 | 0.00 Modify | 0.067933 | 0.067933 | 0.067933 | 0.0 | 0.61 Other | | 0.01544 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79342e+06 ave 2.79342e+06 max 2.79342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793416 Ave neighs/atom = 1396.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148741217012, Press = 46.8912280103038 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1537000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1537000 -64991.086 -64991.086 -65058.053 -65058.053 259.168 259.168 51936.209 51936.209 -588.92688 -588.92688 1538000 -64989.789 -64989.789 -65058.047 -65058.047 264.16594 264.16594 51988.471 51988.471 -16709.607 -16709.607 Loop time of 11.0807 on 1 procs for 1000 steps with 2000 atoms Performance: 7.797 ns/day, 3.078 hours/ns, 90.247 timesteps/s, 180.494 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059131 | 0.059131 | 0.059131 | 0.0 | 0.53 Output | 3.8482e-05 | 3.8482e-05 | 3.8482e-05 | 0.0 | 0.00 Modify | 0.069268 | 0.069268 | 0.069268 | 0.0 | 0.63 Other | | 0.01746 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7927e+06 ave 2.7927e+06 max 2.7927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792700 Ave neighs/atom = 1396.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148739056053, Press = 46.000006481596 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1538000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1538000 -64989.789 -64989.789 -65058.047 -65058.047 264.16594 264.16594 51988.471 51988.471 -16709.607 -16709.607 1539000 -64990.339 -64990.339 -65057.797 -65057.797 261.06867 261.06867 51982.75 51982.75 -14893.701 -14893.701 Loop time of 11.1407 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.761 timesteps/s, 179.521 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058503 | 0.058503 | 0.058503 | 0.0 | 0.53 Output | 4.1618e-05 | 4.1618e-05 | 4.1618e-05 | 0.0 | 0.00 Modify | 0.069212 | 0.069212 | 0.069212 | 0.0 | 0.62 Other | | 0.01737 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16519 ave 16519 max 16519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79029e+06 ave 2.79029e+06 max 2.79029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790286 Ave neighs/atom = 1395.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148952805643, Press = 46.0775713609067 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1539000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1539000 -64990.339 -64990.339 -65057.797 -65057.797 261.06867 261.06867 51982.75 51982.75 -14893.701 -14893.701 1540000 -64993.818 -64993.818 -65058.562 -65058.562 250.56402 250.56402 51968.904 51968.904 -11050.469 -11050.469 Loop time of 11.0719 on 1 procs for 1000 steps with 2000 atoms Performance: 7.804 ns/day, 3.076 hours/ns, 90.318 timesteps/s, 180.637 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058296 | 0.058296 | 0.058296 | 0.0 | 0.53 Output | 5.6666e-05 | 5.6666e-05 | 5.6666e-05 | 0.0 | 0.00 Modify | 0.07043 | 0.07043 | 0.07043 | 0.0 | 0.64 Other | | 0.01673 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79063e+06 ave 2.79063e+06 max 2.79063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790626 Ave neighs/atom = 1395.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148872219114, Press = 45.6466394212997 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1540000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1540000 -64993.818 -64993.818 -65058.562 -65058.562 250.56402 250.56402 51968.904 51968.904 -11050.469 -11050.469 1541000 -64991.895 -64991.895 -65056.506 -65056.506 250.04815 250.04815 51983.348 51983.348 -15197.48 -15197.48 Loop time of 11.101 on 1 procs for 1000 steps with 2000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.082 timesteps/s, 180.164 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.962 | 10.962 | 10.962 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055462 | 0.055462 | 0.055462 | 0.0 | 0.50 Output | 5.0635e-05 | 5.0635e-05 | 5.0635e-05 | 0.0 | 0.00 Modify | 0.068044 | 0.068044 | 0.068044 | 0.0 | 0.61 Other | | 0.01556 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.791e+06 ave 2.791e+06 max 2.791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790998 Ave neighs/atom = 1395.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148705120748, Press = 44.6712492258146 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1541000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1541000 -64991.895 -64991.895 -65056.506 -65056.506 250.04815 250.04815 51983.348 51983.348 -15197.48 -15197.48 1542000 -64993.109 -64993.109 -65058.509 -65058.509 253.10468 253.10468 51968.675 51968.675 -10790.677 -10790.677 Loop time of 11.1221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.768 ns/day, 3.089 hours/ns, 89.911 timesteps/s, 179.822 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055519 | 0.055519 | 0.055519 | 0.0 | 0.50 Output | 3.728e-05 | 3.728e-05 | 3.728e-05 | 0.0 | 0.00 Modify | 0.067999 | 0.067999 | 0.067999 | 0.0 | 0.61 Other | | 0.01511 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79045e+06 ave 2.79045e+06 max 2.79045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790454 Ave neighs/atom = 1395.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148873368786, Press = 42.0167515231671 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1542000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1542000 -64993.109 -64993.109 -65058.509 -65058.509 253.10468 253.10468 51968.675 51968.675 -10790.677 -10790.677 1543000 -64993.476 -64993.476 -65058.837 -65058.837 252.95436 252.95436 51988.129 51988.129 -17004.04 -17004.04 Loop time of 11.0469 on 1 procs for 1000 steps with 2000 atoms Performance: 7.821 ns/day, 3.069 hours/ns, 90.523 timesteps/s, 181.046 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053043 | 0.053043 | 0.053043 | 0.0 | 0.48 Output | 3.4946e-05 | 3.4946e-05 | 3.4946e-05 | 0.0 | 0.00 Modify | 0.061797 | 0.061797 | 0.061797 | 0.0 | 0.56 Other | | 0.0128 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79138e+06 ave 2.79138e+06 max 2.79138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791378 Ave neighs/atom = 1395.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148841249323, Press = 42.1666846547009 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1543000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1543000 -64993.476 -64993.476 -65058.837 -65058.837 252.95436 252.95436 51988.129 51988.129 -17004.04 -17004.04 1544000 -64994.642 -64994.642 -65057.499 -65057.499 243.26279 243.26279 51953.59 51953.59 -6025.6685 -6025.6685 Loop time of 11.1451 on 1 procs for 1000 steps with 2000 atoms Performance: 7.752 ns/day, 3.096 hours/ns, 89.726 timesteps/s, 179.452 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.007 | 11.007 | 11.007 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055315 | 0.055315 | 0.055315 | 0.0 | 0.50 Output | 3.8041e-05 | 3.8041e-05 | 3.8041e-05 | 0.0 | 0.00 Modify | 0.067599 | 0.067599 | 0.067599 | 0.0 | 0.61 Other | | 0.01516 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79024e+06 ave 2.79024e+06 max 2.79024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790240 Ave neighs/atom = 1395.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148828005885, Press = 42.223340460484 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1544000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1544000 -64994.642 -64994.642 -65057.499 -65057.499 243.26279 243.26279 51953.59 51953.59 -6025.6685 -6025.6685 1545000 -64990.659 -64990.659 -65056.823 -65056.823 256.05955 256.05955 51918.522 51918.522 5022.5709 5022.5709 Loop time of 11.1036 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.084 hours/ns, 90.061 timesteps/s, 180.122 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.968 | 10.968 | 10.968 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054683 | 0.054683 | 0.054683 | 0.0 | 0.49 Output | 5.5494e-05 | 5.5494e-05 | 5.5494e-05 | 0.0 | 0.00 Modify | 0.066389 | 0.066389 | 0.066389 | 0.0 | 0.60 Other | | 0.01434 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79202e+06 ave 2.79202e+06 max 2.79202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792018 Ave neighs/atom = 1396.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149013860784, Press = 42.3241636942165 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1545000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1545000 -64990.659 -64990.659 -65056.823 -65056.823 256.05955 256.05955 51918.522 51918.522 5022.5709 5022.5709 1546000 -64991.359 -64991.359 -65057.803 -65057.803 257.14619 257.14619 51914.669 51914.669 5963.411 5963.411 Loop time of 11.3122 on 1 procs for 1000 steps with 2000 atoms Performance: 7.638 ns/day, 3.142 hours/ns, 88.400 timesteps/s, 176.800 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.172 | 11.172 | 11.172 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056784 | 0.056784 | 0.056784 | 0.0 | 0.50 Output | 0.00010735 | 0.00010735 | 0.00010735 | 0.0 | 0.00 Modify | 0.068122 | 0.068122 | 0.068122 | 0.0 | 0.60 Other | | 0.0147 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7937e+06 ave 2.7937e+06 max 2.7937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793704 Ave neighs/atom = 1396.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149299585918, Press = 42.0873706092015 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1546000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1546000 -64991.359 -64991.359 -65057.803 -65057.803 257.14619 257.14619 51914.669 51914.669 5963.411 5963.411 1547000 -64992.661 -64992.661 -65055.748 -65055.748 244.15259 244.15259 51895.428 51895.428 12710.922 12710.922 Loop time of 11.13 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.847 timesteps/s, 179.694 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.989 | 10.989 | 10.989 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056266 | 0.056266 | 0.056266 | 0.0 | 0.51 Output | 5.345e-05 | 5.345e-05 | 5.345e-05 | 0.0 | 0.00 Modify | 0.068835 | 0.068835 | 0.068835 | 0.0 | 0.62 Other | | 0.01555 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79382e+06 ave 2.79382e+06 max 2.79382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793824 Ave neighs/atom = 1396.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149266284653, Press = 43.3799441236152 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1547000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1547000 -64992.661 -64992.661 -65055.748 -65055.748 244.15259 244.15259 51895.428 51895.428 12710.922 12710.922 1548000 -64990.882 -64990.882 -65056.826 -65056.826 255.20933 255.20933 51851.333 51851.333 26427.488 26427.488 Loop time of 11.2919 on 1 procs for 1000 steps with 2000 atoms Performance: 7.652 ns/day, 3.137 hours/ns, 88.559 timesteps/s, 177.118 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.144 | 11.144 | 11.144 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058902 | 0.058902 | 0.058902 | 0.0 | 0.52 Output | 6.3018e-05 | 6.3018e-05 | 6.3018e-05 | 0.0 | 0.00 Modify | 0.071288 | 0.071288 | 0.071288 | 0.0 | 0.63 Other | | 0.01802 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79477e+06 ave 2.79477e+06 max 2.79477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794770 Ave neighs/atom = 1397.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149387016902, Press = 43.4688574199394 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1548000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1548000 -64990.882 -64990.882 -65056.826 -65056.826 255.20933 255.20933 51851.333 51851.333 26427.488 26427.488 1549000 -64989.381 -64989.381 -65054.23 -65054.23 250.97343 250.97343 51858.216 51858.216 24640.49 24640.49 Loop time of 11.4308 on 1 procs for 1000 steps with 2000 atoms Performance: 7.559 ns/day, 3.175 hours/ns, 87.483 timesteps/s, 174.966 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.279 | 11.279 | 11.279 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060305 | 0.060305 | 0.060305 | 0.0 | 0.53 Output | 0.00014857 | 0.00014857 | 0.00014857 | 0.0 | 0.00 Modify | 0.072827 | 0.072827 | 0.072827 | 0.0 | 0.64 Other | | 0.01867 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79701e+06 ave 2.79701e+06 max 2.79701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797012 Ave neighs/atom = 1398.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14943052738, Press = 42.8374388023187 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1549000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1549000 -64989.381 -64989.381 -65054.23 -65054.23 250.97343 250.97343 51858.216 51858.216 24640.49 24640.49 1550000 -64992.571 -64992.571 -65057.388 -65057.388 250.85029 250.85029 51895.9 51895.9 12060.945 12060.945 Loop time of 11.0935 on 1 procs for 1000 steps with 2000 atoms Performance: 7.788 ns/day, 3.082 hours/ns, 90.143 timesteps/s, 180.286 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058952 | 0.058952 | 0.058952 | 0.0 | 0.53 Output | 3.8312e-05 | 3.8312e-05 | 3.8312e-05 | 0.0 | 0.00 Modify | 0.068936 | 0.068936 | 0.068936 | 0.0 | 0.62 Other | | 0.01728 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79666e+06 ave 2.79666e+06 max 2.79666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796660 Ave neighs/atom = 1398.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149474906989, Press = 43.247054712898 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1550000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1550000 -64992.571 -64992.571 -65057.388 -65057.388 250.85029 250.85029 51895.9 51895.9 12060.945 12060.945 1551000 -64989.92 -64989.92 -65056.094 -65056.094 256.10278 256.10278 51928.319 51928.319 2347.7017 2347.7017 Loop time of 11.0725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.314 timesteps/s, 180.627 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058106 | 0.058106 | 0.058106 | 0.0 | 0.52 Output | 3.8232e-05 | 3.8232e-05 | 3.8232e-05 | 0.0 | 0.00 Modify | 0.06835 | 0.06835 | 0.06835 | 0.0 | 0.62 Other | | 0.01669 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79494e+06 ave 2.79494e+06 max 2.79494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794944 Ave neighs/atom = 1397.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149310298265, Press = 45.3667290111368 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1551000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1551000 -64989.92 -64989.92 -65056.094 -65056.094 256.10278 256.10278 51928.319 51928.319 2347.7017 2347.7017 1552000 -64992.804 -64992.804 -65057.932 -65057.932 252.05225 252.05225 51937.914 51937.914 -1047.7396 -1047.7396 Loop time of 11.0701 on 1 procs for 1000 steps with 2000 atoms Performance: 7.805 ns/day, 3.075 hours/ns, 90.333 timesteps/s, 180.667 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058541 | 0.058541 | 0.058541 | 0.0 | 0.53 Output | 3.7441e-05 | 3.7441e-05 | 3.7441e-05 | 0.0 | 0.00 Modify | 0.068942 | 0.068942 | 0.068942 | 0.0 | 0.62 Other | | 0.01715 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79323e+06 ave 2.79323e+06 max 2.79323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793232 Ave neighs/atom = 1396.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149349884607, Press = 47.2543891615336 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1552000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1552000 -64992.804 -64992.804 -65057.932 -65057.932 252.05225 252.05225 51937.914 51937.914 -1047.7396 -1047.7396 1553000 -64992.818 -64992.818 -65057.472 -65057.472 250.21849 250.21849 51964.768 51964.768 -9384.7819 -9384.7819 Loop time of 11.2374 on 1 procs for 1000 steps with 2000 atoms Performance: 7.689 ns/day, 3.121 hours/ns, 88.989 timesteps/s, 177.977 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.091 | 11.091 | 11.091 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059049 | 0.059049 | 0.059049 | 0.0 | 0.53 Output | 3.718e-05 | 3.718e-05 | 3.718e-05 | 0.0 | 0.00 Modify | 0.069443 | 0.069443 | 0.069443 | 0.0 | 0.62 Other | | 0.01742 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792796 Ave neighs/atom = 1396.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14923702241, Press = 48.9902004417085 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1553000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1553000 -64992.818 -64992.818 -65057.472 -65057.472 250.21849 250.21849 51964.768 51964.768 -9384.7819 -9384.7819 1554000 -64993.04 -64993.04 -65058.329 -65058.329 252.67867 252.67867 51991.956 51991.956 -18037.831 -18037.831 Loop time of 11.2582 on 1 procs for 1000 steps with 2000 atoms Performance: 7.674 ns/day, 3.127 hours/ns, 88.824 timesteps/s, 177.648 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.111 | 11.111 | 11.111 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059364 | 0.059364 | 0.059364 | 0.0 | 0.53 Output | 3.9063e-05 | 3.9063e-05 | 3.9063e-05 | 0.0 | 0.00 Modify | 0.070262 | 0.070262 | 0.070262 | 0.0 | 0.62 Other | | 0.01764 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16521 ave 16521 max 16521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79122e+06 ave 2.79122e+06 max 2.79122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791224 Ave neighs/atom = 1395.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149199727613, Press = 48.1698060747144 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1554000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1554000 -64993.04 -64993.04 -65058.329 -65058.329 252.67867 252.67867 51991.956 51991.956 -18037.831 -18037.831 1555000 -64992.258 -64992.258 -65057.942 -65057.942 254.20136 254.20136 51953.242 51953.242 -5832.6487 -5832.6487 Loop time of 11.0534 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.470 timesteps/s, 180.940 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058075 | 0.058075 | 0.058075 | 0.0 | 0.53 Output | 0.00011308 | 0.00011308 | 0.00011308 | 0.0 | 0.00 Modify | 0.068615 | 0.068615 | 0.068615 | 0.0 | 0.62 Other | | 0.01735 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79013e+06 ave 2.79013e+06 max 2.79013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790134 Ave neighs/atom = 1395.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149483922146, Press = 46.9927173884963 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1555000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1555000 -64992.258 -64992.258 -65057.942 -65057.942 254.20136 254.20136 51953.242 51953.242 -5832.6487 -5832.6487 1556000 -64994.97 -64994.97 -65059.236 -65059.236 248.71643 248.71643 51965.214 51965.214 -9828.9705 -9828.9705 Loop time of 11.1043 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.085 hours/ns, 90.055 timesteps/s, 180.111 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059098 | 0.059098 | 0.059098 | 0.0 | 0.53 Output | 3.6057e-05 | 3.6057e-05 | 3.6057e-05 | 0.0 | 0.00 Modify | 0.068837 | 0.068837 | 0.068837 | 0.0 | 0.62 Other | | 0.01756 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79201e+06 ave 2.79201e+06 max 2.79201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792006 Ave neighs/atom = 1396.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149457681011, Press = 48.815504353337 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1556000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1556000 -64994.97 -64994.97 -65059.236 -65059.236 248.71643 248.71643 51965.214 51965.214 -9828.9705 -9828.9705 1557000 -64989.624 -64989.624 -65057.026 -65057.026 260.8515 260.8515 51963.648 51963.648 -8993.7374 -8993.7374 Loop time of 11.0634 on 1 procs for 1000 steps with 2000 atoms Performance: 7.810 ns/day, 3.073 hours/ns, 90.388 timesteps/s, 180.777 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058425 | 0.058425 | 0.058425 | 0.0 | 0.53 Output | 5.4802e-05 | 5.4802e-05 | 5.4802e-05 | 0.0 | 0.00 Modify | 0.068662 | 0.068662 | 0.068662 | 0.0 | 0.62 Other | | 0.01721 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16521 ave 16521 max 16521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7911e+06 ave 2.7911e+06 max 2.7911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791096 Ave neighs/atom = 1395.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149478164921, Press = 47.5969555369555 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1557000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1557000 -64989.624 -64989.624 -65057.026 -65057.026 260.8515 260.8515 51963.648 51963.648 -8993.7374 -8993.7374 1558000 -64993.343 -64993.343 -65058.985 -65058.985 254.04136 254.04136 51936.421 51936.421 -541.42271 -541.42271 Loop time of 11.1623 on 1 procs for 1000 steps with 2000 atoms Performance: 7.740 ns/day, 3.101 hours/ns, 89.587 timesteps/s, 179.174 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059084 | 0.059084 | 0.059084 | 0.0 | 0.53 Output | 3.758e-05 | 3.758e-05 | 3.758e-05 | 0.0 | 0.00 Modify | 0.069183 | 0.069183 | 0.069183 | 0.0 | 0.62 Other | | 0.01744 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79138e+06 ave 2.79138e+06 max 2.79138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791376 Ave neighs/atom = 1395.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149547571092, Press = 45.74750918757 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1558000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1558000 -64993.343 -64993.343 -65058.985 -65058.985 254.04136 254.04136 51936.421 51936.421 -541.42271 -541.42271 1559000 -64991.096 -64991.096 -65056.699 -65056.699 253.88918 253.88918 51917.875 51917.875 5284.0251 5284.0251 Loop time of 11.0742 on 1 procs for 1000 steps with 2000 atoms Performance: 7.802 ns/day, 3.076 hours/ns, 90.300 timesteps/s, 180.599 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059724 | 0.059724 | 0.059724 | 0.0 | 0.54 Output | 3.701e-05 | 3.701e-05 | 3.701e-05 | 0.0 | 0.00 Modify | 0.068951 | 0.068951 | 0.068951 | 0.0 | 0.62 Other | | 0.01759 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79279e+06 ave 2.79279e+06 max 2.79279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792794 Ave neighs/atom = 1396.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149375858558, Press = 43.9086580084893 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1559000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1559000 -64991.096 -64991.096 -65056.699 -65056.699 253.88918 253.88918 51917.875 51917.875 5284.0251 5284.0251 1560000 -64995.055 -64995.055 -65059.918 -65059.918 251.02561 251.02561 51924.6 51924.6 2795.206 2795.206 Loop time of 11.1508 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.097 hours/ns, 89.680 timesteps/s, 179.359 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.005 | 11.005 | 11.005 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058836 | 0.058836 | 0.058836 | 0.0 | 0.53 Output | 3.8162e-05 | 3.8162e-05 | 3.8162e-05 | 0.0 | 0.00 Modify | 0.069762 | 0.069762 | 0.069762 | 0.0 | 0.63 Other | | 0.0175 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79361e+06 ave 2.79361e+06 max 2.79361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793610 Ave neighs/atom = 1396.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14908849493, Press = 42.4069893613822 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1560000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1560000 -64995.055 -64995.055 -65059.918 -65059.918 251.02561 251.02561 51924.6 51924.6 2795.206 2795.206 1561000 -64991.601 -64991.601 -65056.313 -65056.313 250.4395 250.4395 51879.829 51879.829 17382.607 17382.607 Loop time of 11.232 on 1 procs for 1000 steps with 2000 atoms Performance: 7.692 ns/day, 3.120 hours/ns, 89.032 timesteps/s, 178.063 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.084 | 11.084 | 11.084 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059428 | 0.059428 | 0.059428 | 0.0 | 0.53 Output | 6.2196e-05 | 6.2196e-05 | 6.2196e-05 | 0.0 | 0.00 Modify | 0.071102 | 0.071102 | 0.071102 | 0.0 | 0.63 Other | | 0.01783 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79324e+06 ave 2.79324e+06 max 2.79324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793242 Ave neighs/atom = 1396.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149093454501, Press = 41.4473254691122 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1561000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1561000 -64991.601 -64991.601 -65056.313 -65056.313 250.4395 250.4395 51879.829 51879.829 17382.607 17382.607 1562000 -64991.519 -64991.519 -65056.618 -65056.618 251.93899 251.93899 51908.879 51908.879 7963.6405 7963.6405 Loop time of 11.3091 on 1 procs for 1000 steps with 2000 atoms Performance: 7.640 ns/day, 3.141 hours/ns, 88.425 timesteps/s, 176.849 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058602 | 0.058602 | 0.058602 | 0.0 | 0.52 Output | 3.6909e-05 | 3.6909e-05 | 3.6909e-05 | 0.0 | 0.00 Modify | 0.070937 | 0.070937 | 0.070937 | 0.0 | 0.63 Other | | 0.01723 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79542e+06 ave 2.79542e+06 max 2.79542e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795422 Ave neighs/atom = 1397.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149126093108, Press = 43.9496714487213 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1562000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1562000 -64991.519 -64991.519 -65056.618 -65056.618 251.93899 251.93899 51908.879 51908.879 7963.6405 7963.6405 1563000 -64993.32 -64993.32 -65059.097 -65059.097 254.5648 254.5648 51898.806 51898.806 11167.931 11167.931 Loop time of 11.23 on 1 procs for 1000 steps with 2000 atoms Performance: 7.694 ns/day, 3.119 hours/ns, 89.047 timesteps/s, 178.094 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059079 | 0.059079 | 0.059079 | 0.0 | 0.53 Output | 3.7511e-05 | 3.7511e-05 | 3.7511e-05 | 0.0 | 0.00 Modify | 0.070641 | 0.070641 | 0.070641 | 0.0 | 0.63 Other | | 0.01785 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79411e+06 ave 2.79411e+06 max 2.79411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794114 Ave neighs/atom = 1397.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148993922368, Press = 42.4224205084996 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1563000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1563000 -64993.32 -64993.32 -65059.097 -65059.097 254.5648 254.5648 51898.806 51898.806 11167.931 11167.931 1564000 -64993.613 -64993.613 -65058.343 -65058.343 250.51467 250.51467 51908.157 51908.157 8039.1259 8039.1259 Loop time of 11.0302 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.661 timesteps/s, 181.321 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056687 | 0.056687 | 0.056687 | 0.0 | 0.51 Output | 3.722e-05 | 3.722e-05 | 3.722e-05 | 0.0 | 0.00 Modify | 0.067446 | 0.067446 | 0.067446 | 0.0 | 0.61 Other | | 0.01631 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79431e+06 ave 2.79431e+06 max 2.79431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794306 Ave neighs/atom = 1397.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148997423591, Press = 43.2314997720242 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1564000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1564000 -64993.613 -64993.613 -65058.343 -65058.343 250.51467 250.51467 51908.157 51908.157 8039.1259 8039.1259 1565000 -64992.131 -64992.131 -65057.26 -65057.26 252.05559 252.05559 51927.775 51927.775 2306.3975 2306.3975 Loop time of 11.02 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.744 timesteps/s, 181.488 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056195 | 0.056195 | 0.056195 | 0.0 | 0.51 Output | 3.738e-05 | 3.738e-05 | 3.738e-05 | 0.0 | 0.00 Modify | 0.066664 | 0.066664 | 0.066664 | 0.0 | 0.60 Other | | 0.01579 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.794e+06 ave 2.794e+06 max 2.794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793996 Ave neighs/atom = 1396.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149026778151, Press = 44.2991773491985 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1565000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1565000 -64992.131 -64992.131 -65057.26 -65057.26 252.05559 252.05559 51927.775 51927.775 2306.3975 2306.3975 1566000 -64991.371 -64991.371 -65059.088 -65059.088 262.07263 262.07263 51939.758 51939.758 -1949.3329 -1949.3329 Loop time of 11.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.217 timesteps/s, 180.434 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0568 | 0.0568 | 0.0568 | 0.0 | 0.51 Output | 5.5915e-05 | 5.5915e-05 | 5.5915e-05 | 0.0 | 0.00 Modify | 0.068287 | 0.068287 | 0.068287 | 0.0 | 0.62 Other | | 0.01608 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79333e+06 ave 2.79333e+06 max 2.79333e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793334 Ave neighs/atom = 1396.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148885048491, Press = 44.088833162424 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1566000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1566000 -64991.371 -64991.371 -65059.088 -65059.088 262.07263 262.07263 51939.758 51939.758 -1949.3329 -1949.3329 1567000 -64992.042 -64992.042 -65058.839 -65058.839 258.50897 258.50897 51951.121 51951.121 -5418.1841 -5418.1841 Loop time of 11.7815 on 1 procs for 1000 steps with 2000 atoms Performance: 7.334 ns/day, 3.273 hours/ns, 84.879 timesteps/s, 169.758 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061491 | 0.061491 | 0.061491 | 0.0 | 0.52 Output | 5.4692e-05 | 5.4692e-05 | 5.4692e-05 | 0.0 | 0.00 Modify | 0.071523 | 0.071523 | 0.071523 | 0.0 | 0.61 Other | | 0.0167 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79243e+06 ave 2.79243e+06 max 2.79243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792430 Ave neighs/atom = 1396.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149052870561, Press = 42.9685477326985 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1567000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1567000 -64992.042 -64992.042 -65058.839 -65058.839 258.50897 258.50897 51951.121 51951.121 -5418.1841 -5418.1841 1568000 -64992.914 -64992.914 -65059.655 -65059.655 258.29749 258.29749 51983.446 51983.446 -15570.317 -15570.317 Loop time of 11.0482 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.513 timesteps/s, 181.026 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.915 | 10.915 | 10.915 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055206 | 0.055206 | 0.055206 | 0.0 | 0.50 Output | 4.3181e-05 | 4.3181e-05 | 4.3181e-05 | 0.0 | 0.00 Modify | 0.064463 | 0.064463 | 0.064463 | 0.0 | 0.58 Other | | 0.01385 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79228e+06 ave 2.79228e+06 max 2.79228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792276 Ave neighs/atom = 1396.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149211086777, Press = 41.4414721060649 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1568000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1568000 -64992.914 -64992.914 -65059.655 -65059.655 258.29749 258.29749 51983.446 51983.446 -15570.317 -15570.317 1569000 -64992.527 -64992.527 -65057.705 -65057.705 252.24357 252.24357 51975.628 51975.628 -12991.544 -12991.544 Loop time of 11.2287 on 1 procs for 1000 steps with 2000 atoms Performance: 7.695 ns/day, 3.119 hours/ns, 89.058 timesteps/s, 178.115 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059404 | 0.059404 | 0.059404 | 0.0 | 0.53 Output | 3.8191e-05 | 3.8191e-05 | 3.8191e-05 | 0.0 | 0.00 Modify | 0.069491 | 0.069491 | 0.069491 | 0.0 | 0.62 Other | | 0.0173 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79035e+06 ave 2.79035e+06 max 2.79035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790348 Ave neighs/atom = 1395.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148727677464, Press = 39.2719427655109 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1569000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1569000 -64992.527 -64992.527 -65057.705 -65057.705 252.24357 252.24357 51975.628 51975.628 -12991.544 -12991.544 1570000 -64990.547 -64990.547 -65056.859 -65056.859 256.6326 256.6326 51980.486 51980.486 -14323.005 -14323.005 Loop time of 11.1019 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.075 timesteps/s, 180.150 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058556 | 0.058556 | 0.058556 | 0.0 | 0.53 Output | 3.8312e-05 | 3.8312e-05 | 3.8312e-05 | 0.0 | 0.00 Modify | 0.069186 | 0.069186 | 0.069186 | 0.0 | 0.62 Other | | 0.01746 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79082e+06 ave 2.79082e+06 max 2.79082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790824 Ave neighs/atom = 1395.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148449062884, Press = 37.4681015816319 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1570000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1570000 -64990.547 -64990.547 -65056.859 -65056.859 256.6326 256.6326 51980.486 51980.486 -14323.005 -14323.005 1571000 -64991.15 -64991.15 -65058.129 -65058.129 259.21554 259.21554 51964.363 51964.363 -9446.5752 -9446.5752 Loop time of 11.3627 on 1 procs for 1000 steps with 2000 atoms Performance: 7.604 ns/day, 3.156 hours/ns, 88.007 timesteps/s, 176.015 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.213 | 11.213 | 11.213 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059847 | 0.059847 | 0.059847 | 0.0 | 0.53 Output | 3.5387e-05 | 3.5387e-05 | 3.5387e-05 | 0.0 | 0.00 Modify | 0.071717 | 0.071717 | 0.071717 | 0.0 | 0.63 Other | | 0.01808 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79048e+06 ave 2.79048e+06 max 2.79048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790480 Ave neighs/atom = 1395.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148445048098, Press = 38.8890026048458 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1571000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1571000 -64991.15 -64991.15 -65058.129 -65058.129 259.21554 259.21554 51964.363 51964.363 -9446.5752 -9446.5752 1572000 -64992.692 -64992.692 -65058.808 -65058.808 255.87666 255.87666 51967.736 51967.736 -10433.017 -10433.017 Loop time of 11.1936 on 1 procs for 1000 steps with 2000 atoms Performance: 7.719 ns/day, 3.109 hours/ns, 89.336 timesteps/s, 178.673 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.049 | 11.049 | 11.049 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058595 | 0.058595 | 0.058595 | 0.0 | 0.52 Output | 3.6408e-05 | 3.6408e-05 | 3.6408e-05 | 0.0 | 0.00 Modify | 0.068934 | 0.068934 | 0.068934 | 0.0 | 0.62 Other | | 0.01708 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79151e+06 ave 2.79151e+06 max 2.79151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791510 Ave neighs/atom = 1395.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148772686977, Press = 37.4822590346659 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1572000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1572000 -64992.692 -64992.692 -65058.808 -65058.808 255.87666 255.87666 51967.736 51967.736 -10433.017 -10433.017 1573000 -64992.31 -64992.31 -65058.187 -65058.187 254.95118 254.95118 51941.144 51941.144 -2186.6839 -2186.6839 Loop time of 11.1244 on 1 procs for 1000 steps with 2000 atoms Performance: 7.767 ns/day, 3.090 hours/ns, 89.892 timesteps/s, 179.784 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059535 | 0.059535 | 0.059535 | 0.0 | 0.54 Output | 5.856e-05 | 5.856e-05 | 5.856e-05 | 0.0 | 0.00 Modify | 0.0706 | 0.0706 | 0.0706 | 0.0 | 0.63 Other | | 0.01749 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79149e+06 ave 2.79149e+06 max 2.79149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791488 Ave neighs/atom = 1395.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148875335277, Press = 35.8793462684837 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1573000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1573000 -64992.31 -64992.31 -65058.187 -65058.187 254.95118 254.95118 51941.144 51941.144 -2186.6839 -2186.6839 1574000 -64994.099 -64994.099 -65058.808 -65058.808 250.42758 250.42758 51922.925 51922.925 3428.3191 3428.3191 Loop time of 11.9207 on 1 procs for 1000 steps with 2000 atoms Performance: 7.248 ns/day, 3.311 hours/ns, 83.888 timesteps/s, 167.775 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.767 | 11.767 | 11.767 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062864 | 0.062864 | 0.062864 | 0.0 | 0.53 Output | 3.8442e-05 | 3.8442e-05 | 3.8442e-05 | 0.0 | 0.00 Modify | 0.072855 | 0.072855 | 0.072855 | 0.0 | 0.61 Other | | 0.0175 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7924e+06 ave 2.7924e+06 max 2.7924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792402 Ave neighs/atom = 1396.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148866456041, Press = 36.8044285013024 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1574000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1574000 -64994.099 -64994.099 -65058.808 -65058.808 250.42758 250.42758 51922.925 51922.925 3428.3191 3428.3191 1575000 -64990.704 -64990.704 -65058.495 -65058.495 262.36126 262.36126 51891.867 51891.867 13357.311 13357.311 Loop time of 10.9666 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.186 timesteps/s, 182.371 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053489 | 0.053489 | 0.053489 | 0.0 | 0.49 Output | 5.0515e-05 | 5.0515e-05 | 5.0515e-05 | 0.0 | 0.00 Modify | 0.060743 | 0.060743 | 0.060743 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79318e+06 ave 2.79318e+06 max 2.79318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793180 Ave neighs/atom = 1396.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148702944727, Press = 38.0955523468297 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1575000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1575000 -64990.704 -64990.704 -65058.495 -65058.495 262.36126 262.36126 51891.867 51891.867 13357.311 13357.311 1576000 -64990.77 -64990.77 -65056.57 -65056.57 254.65372 254.65372 51859.109 51859.109 23907.917 23907.917 Loop time of 10.9865 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.020 timesteps/s, 182.041 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053631 | 0.053631 | 0.053631 | 0.0 | 0.49 Output | 2.9545e-05 | 2.9545e-05 | 2.9545e-05 | 0.0 | 0.00 Modify | 0.060773 | 0.060773 | 0.060773 | 0.0 | 0.55 Other | | 0.01171 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79476e+06 ave 2.79476e+06 max 2.79476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794758 Ave neighs/atom = 1397.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148491173684, Press = 37.8533761700843 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1576000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1576000 -64990.77 -64990.77 -65056.57 -65056.57 254.65372 254.65372 51859.109 51859.109 23907.917 23907.917 1577000 -64990.314 -64990.314 -65056.268 -65056.268 255.24936 255.24936 51872.666 51872.666 19569.225 19569.225 Loop time of 10.9744 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.121 timesteps/s, 182.243 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053683 | 0.053683 | 0.053683 | 0.0 | 0.49 Output | 3.0257e-05 | 3.0257e-05 | 3.0257e-05 | 0.0 | 0.00 Modify | 0.060673 | 0.060673 | 0.060673 | 0.0 | 0.55 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79626e+06 ave 2.79626e+06 max 2.79626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796262 Ave neighs/atom = 1398.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148621225998, Press = 37.7754521132864 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1577000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1577000 -64990.314 -64990.314 -65056.268 -65056.268 255.24936 255.24936 51872.666 51872.666 19569.225 19569.225 1578000 -64994.197 -64994.197 -65058.474 -65058.474 248.75976 248.75976 51911.219 51911.219 7090.9738 7090.9738 Loop time of 10.9928 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.054 hours/ns, 90.968 timesteps/s, 181.937 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053757 | 0.053757 | 0.053757 | 0.0 | 0.49 Output | 0.00012259 | 0.00012259 | 0.00012259 | 0.0 | 0.00 Modify | 0.060748 | 0.060748 | 0.060748 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79583e+06 ave 2.79583e+06 max 2.79583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795826 Ave neighs/atom = 1397.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14826284387, Press = 38.1086227358977 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1578000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1578000 -64994.197 -64994.197 -65058.474 -65058.474 248.75976 248.75976 51911.219 51911.219 7090.9738 7090.9738 1579000 -64993.955 -64993.955 -65057.659 -65057.659 246.54104 246.54104 51918.347 51918.347 4960.5601 4960.5601 Loop time of 10.9672 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.181 timesteps/s, 182.361 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053451 | 0.053451 | 0.053451 | 0.0 | 0.49 Output | 2.9785e-05 | 2.9785e-05 | 2.9785e-05 | 0.0 | 0.00 Modify | 0.061069 | 0.061069 | 0.061069 | 0.0 | 0.56 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79403e+06 ave 2.79403e+06 max 2.79403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794030 Ave neighs/atom = 1397.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148277854562, Press = 37.0459453534488 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1579000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1579000 -64993.955 -64993.955 -65057.659 -65057.659 246.54104 246.54104 51918.347 51918.347 4960.5601 4960.5601 1580000 -64989.87 -64989.87 -65058.579 -65058.579 265.91083 265.91083 51909.055 51909.055 7914.8337 7914.8337 Loop time of 10.9746 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.120 timesteps/s, 182.239 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053838 | 0.053838 | 0.053838 | 0.0 | 0.49 Output | 5.0124e-05 | 5.0124e-05 | 5.0124e-05 | 0.0 | 0.00 Modify | 0.060578 | 0.060578 | 0.060578 | 0.0 | 0.55 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79352e+06 ave 2.79352e+06 max 2.79352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793520 Ave neighs/atom = 1396.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148373029152, Press = 37.5589159601318 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1580000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1580000 -64989.87 -64989.87 -65058.579 -65058.579 265.91083 265.91083 51909.055 51909.055 7914.8337 7914.8337 1581000 -64989.521 -64989.521 -65055.938 -65055.938 257.03933 257.03933 51927.287 51927.287 2493.3316 2493.3316 Loop time of 10.9781 on 1 procs for 1000 steps with 2000 atoms Performance: 7.870 ns/day, 3.049 hours/ns, 91.091 timesteps/s, 182.181 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053699 | 0.053699 | 0.053699 | 0.0 | 0.49 Output | 3.0607e-05 | 3.0607e-05 | 3.0607e-05 | 0.0 | 0.00 Modify | 0.061111 | 0.061111 | 0.061111 | 0.0 | 0.56 Other | | 0.01176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79414e+06 ave 2.79414e+06 max 2.79414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794138 Ave neighs/atom = 1397.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148651841536, Press = 39.1136440695431 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1581000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1581000 -64989.521 -64989.521 -65055.938 -65055.938 257.03933 257.03933 51927.287 51927.287 2493.3316 2493.3316 1582000 -64990.975 -64990.975 -65057.064 -65057.064 255.77479 255.77479 51939.047 51939.047 -1172.933 -1172.933 Loop time of 10.9523 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.305 timesteps/s, 182.611 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053023 | 0.053023 | 0.053023 | 0.0 | 0.48 Output | 2.9035e-05 | 2.9035e-05 | 2.9035e-05 | 0.0 | 0.00 Modify | 0.060329 | 0.060329 | 0.060329 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79309e+06 ave 2.79309e+06 max 2.79309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793086 Ave neighs/atom = 1396.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148581993671, Press = 40.3625952459278 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1582000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1582000 -64990.975 -64990.975 -65057.064 -65057.064 255.77479 255.77479 51939.047 51939.047 -1172.933 -1172.933 1583000 -64990.619 -64990.619 -65055.308 -65055.308 250.35029 250.35029 51946.99 51946.99 -3596.192 -3596.192 Loop time of 10.9691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.877 ns/day, 3.047 hours/ns, 91.165 timesteps/s, 182.331 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053082 | 0.053082 | 0.053082 | 0.0 | 0.48 Output | 3.0978e-05 | 3.0978e-05 | 3.0978e-05 | 0.0 | 0.00 Modify | 0.060356 | 0.060356 | 0.060356 | 0.0 | 0.55 Other | | 0.01136 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79251e+06 ave 2.79251e+06 max 2.79251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792514 Ave neighs/atom = 1396.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148544106672, Press = 43.0325727057797 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1583000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1583000 -64990.619 -64990.619 -65055.308 -65055.308 250.35029 250.35029 51946.99 51946.99 -3596.192 -3596.192 1584000 -64993.967 -64993.967 -65059.145 -65059.145 252.24698 252.24698 51961.798 51961.798 -8741.2639 -8741.2639 Loop time of 10.957 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.266 timesteps/s, 182.532 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053087 | 0.053087 | 0.053087 | 0.0 | 0.48 Output | 2.9044e-05 | 2.9044e-05 | 2.9044e-05 | 0.0 | 0.00 Modify | 0.060302 | 0.060302 | 0.060302 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79209e+06 ave 2.79209e+06 max 2.79209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792094 Ave neighs/atom = 1396.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148555047975, Press = 43.5280039845661 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1584000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1584000 -64993.967 -64993.967 -65059.145 -65059.145 252.24698 252.24698 51961.798 51961.798 -8741.2639 -8741.2639 1585000 -64995.238 -64995.238 -65059.62 -65059.62 249.16531 249.16531 51964.002 51964.002 -9581.9192 -9581.9192 Loop time of 10.95 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.324 timesteps/s, 182.648 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052959 | 0.052959 | 0.052959 | 0.0 | 0.48 Output | 2.8353e-05 | 2.8353e-05 | 2.8353e-05 | 0.0 | 0.00 Modify | 0.06032 | 0.06032 | 0.06032 | 0.0 | 0.55 Other | | 0.01143 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79137e+06 ave 2.79137e+06 max 2.79137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791370 Ave neighs/atom = 1395.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148697841303, Press = 41.1855523549951 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1585000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1585000 -64995.238 -64995.238 -65059.62 -65059.62 249.16531 249.16531 51964.002 51964.002 -9581.9192 -9581.9192 1586000 -64989.686 -64989.686 -65056.887 -65056.887 260.07649 260.07649 51973.052 51973.052 -11964.449 -11964.449 Loop time of 10.9551 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.281 timesteps/s, 182.563 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053327 | 0.053327 | 0.053327 | 0.0 | 0.49 Output | 4.4474e-05 | 4.4474e-05 | 4.4474e-05 | 0.0 | 0.00 Modify | 0.060307 | 0.060307 | 0.060307 | 0.0 | 0.55 Other | | 0.01137 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79137e+06 ave 2.79137e+06 max 2.79137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791370 Ave neighs/atom = 1395.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148606055303, Press = 39.1324399047466 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1586000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1586000 -64989.686 -64989.686 -65056.887 -65056.887 260.07649 260.07649 51973.052 51973.052 -11964.449 -11964.449 1587000 -64994.26 -64994.26 -65058.35 -65058.35 248.03213 248.03213 51968.384 51968.384 -10863.458 -10863.458 Loop time of 10.9513 on 1 procs for 1000 steps with 2000 atoms Performance: 7.889 ns/day, 3.042 hours/ns, 91.313 timesteps/s, 182.626 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052869 | 0.052869 | 0.052869 | 0.0 | 0.48 Output | 2.9426e-05 | 2.9426e-05 | 2.9426e-05 | 0.0 | 0.00 Modify | 0.06034 | 0.06034 | 0.06034 | 0.0 | 0.55 Other | | 0.01138 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16514 ave 16514 max 16514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79095e+06 ave 2.79095e+06 max 2.79095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790948 Ave neighs/atom = 1395.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148845880659, Press = 36.3558118741526 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1587000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1587000 -64994.26 -64994.26 -65058.35 -65058.35 248.03213 248.03213 51968.384 51968.384 -10863.458 -10863.458 1588000 -64990.218 -64990.218 -65055.941 -65055.941 254.35468 254.35468 51937.879 51937.879 -884.56106 -884.56106 Loop time of 10.9574 on 1 procs for 1000 steps with 2000 atoms Performance: 7.885 ns/day, 3.044 hours/ns, 91.262 timesteps/s, 182.525 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052817 | 0.052817 | 0.052817 | 0.0 | 0.48 Output | 3.6378e-05 | 3.6378e-05 | 3.6378e-05 | 0.0 | 0.00 Modify | 0.060395 | 0.060395 | 0.060395 | 0.0 | 0.55 Other | | 0.01138 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79126e+06 ave 2.79126e+06 max 2.79126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791264 Ave neighs/atom = 1395.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148702855917, Press = 35.4905996224836 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1588000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1588000 -64990.218 -64990.218 -65055.941 -65055.941 254.35468 254.35468 51937.879 51937.879 -884.56106 -884.56106 1589000 -64988.024 -64988.024 -65055.138 -65055.138 259.73767 259.73767 51933.876 51933.876 716.56011 716.56011 Loop time of 10.9586 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.253 timesteps/s, 182.505 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053401 | 0.053401 | 0.053401 | 0.0 | 0.49 Output | 3.0317e-05 | 3.0317e-05 | 3.0317e-05 | 0.0 | 0.00 Modify | 0.060238 | 0.060238 | 0.060238 | 0.0 | 0.55 Other | | 0.0114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792454 Ave neighs/atom = 1396.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148938213535, Press = 37.3753431130723 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1589000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1589000 -64988.024 -64988.024 -65055.138 -65055.138 259.73767 259.73767 51933.876 51933.876 716.56011 716.56011 1590000 -64992.74 -64992.74 -65057.209 -65057.209 249.50321 249.50321 51894.289 51894.289 12581.694 12581.694 Loop time of 10.9746 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.049 hours/ns, 91.119 timesteps/s, 182.239 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053498 | 0.053498 | 0.053498 | 0.0 | 0.49 Output | 3.0428e-05 | 3.0428e-05 | 3.0428e-05 | 0.0 | 0.00 Modify | 0.060268 | 0.060268 | 0.060268 | 0.0 | 0.55 Other | | 0.01141 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79296e+06 ave 2.79296e+06 max 2.79296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792960 Ave neighs/atom = 1396.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149180210016, Press = 38.2022978289285 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1590000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1590000 -64992.74 -64992.74 -65057.209 -65057.209 249.50321 249.50321 51894.289 51894.289 12581.694 12581.694 1591000 -64990.751 -64990.751 -65057.282 -65057.282 257.48324 257.48324 51881.794 51881.794 16649.021 16649.021 Loop time of 11.0756 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.077 hours/ns, 90.288 timesteps/s, 180.577 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056154 | 0.056154 | 0.056154 | 0.0 | 0.51 Output | 2.8183e-05 | 2.8183e-05 | 2.8183e-05 | 0.0 | 0.00 Modify | 0.060921 | 0.060921 | 0.060921 | 0.0 | 0.55 Other | | 0.01205 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79494e+06 ave 2.79494e+06 max 2.79494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794936 Ave neighs/atom = 1397.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149316218028, Press = 41.0223294994559 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1591000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1591000 -64990.751 -64990.751 -65057.282 -65057.282 257.48324 257.48324 51881.794 51881.794 16649.021 16649.021 1592000 -64992.289 -64992.289 -65056.969 -65056.969 250.31817 250.31817 51880.919 51880.919 16674.849 16674.849 Loop time of 10.9911 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.983 timesteps/s, 181.966 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053713 | 0.053713 | 0.053713 | 0.0 | 0.49 Output | 3.1318e-05 | 3.1318e-05 | 3.1318e-05 | 0.0 | 0.00 Modify | 0.060575 | 0.060575 | 0.060575 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79536e+06 ave 2.79536e+06 max 2.79536e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795356 Ave neighs/atom = 1397.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149356578448, Press = 43.5222901166791 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1592000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1592000 -64992.289 -64992.289 -65056.969 -65056.969 250.31817 250.31817 51880.919 51880.919 16674.849 16674.849 1593000 -64993.307 -64993.307 -65057.364 -65057.364 247.9104 247.9104 51891.407 51891.407 13558.332 13558.332 Loop time of 10.9652 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.197 timesteps/s, 182.395 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053034 | 0.053034 | 0.053034 | 0.0 | 0.48 Output | 3.5447e-05 | 3.5447e-05 | 3.5447e-05 | 0.0 | 0.00 Modify | 0.060444 | 0.060444 | 0.060444 | 0.0 | 0.55 Other | | 0.01149 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79563e+06 ave 2.79563e+06 max 2.79563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795634 Ave neighs/atom = 1397.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149253836399, Press = 43.0762925569375 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1593000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1593000 -64993.307 -64993.307 -65057.364 -65057.364 247.9104 247.9104 51891.407 51891.407 13558.332 13558.332 1594000 -64990.598 -64990.598 -65057.062 -65057.062 257.22317 257.22317 51909.255 51909.255 8176.7995 8176.7995 Loop time of 10.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.288 timesteps/s, 182.577 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053131 | 0.053131 | 0.053131 | 0.0 | 0.49 Output | 3.0147e-05 | 3.0147e-05 | 3.0147e-05 | 0.0 | 0.00 Modify | 0.060302 | 0.060302 | 0.060302 | 0.0 | 0.55 Other | | 0.01141 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79509e+06 ave 2.79509e+06 max 2.79509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795092 Ave neighs/atom = 1397.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149286030689, Press = 44.9765220617181 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1594000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1594000 -64990.598 -64990.598 -65057.062 -65057.062 257.22317 257.22317 51909.255 51909.255 8176.7995 8176.7995 1595000 -64990.34 -64990.34 -65056.314 -65056.314 255.32682 255.32682 51919.941 51919.941 4954.4387 4954.4387 Loop time of 10.9622 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.223 timesteps/s, 182.445 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053128 | 0.053128 | 0.053128 | 0.0 | 0.48 Output | 3.9303e-05 | 3.9303e-05 | 3.9303e-05 | 0.0 | 0.00 Modify | 0.060318 | 0.060318 | 0.060318 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79394e+06 ave 2.79394e+06 max 2.79394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793936 Ave neighs/atom = 1396.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149431857965, Press = 46.0748021023974 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1595000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1595000 -64990.34 -64990.34 -65056.314 -65056.314 255.32682 255.32682 51919.941 51919.941 4954.4387 4954.4387 1596000 -64991.585 -64991.585 -65056.656 -65056.656 251.83195 251.83195 51936.041 51936.041 -350.83169 -350.83169 Loop time of 10.959 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.249 timesteps/s, 182.498 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053002 | 0.053002 | 0.053002 | 0.0 | 0.48 Output | 3.9684e-05 | 3.9684e-05 | 3.9684e-05 | 0.0 | 0.00 Modify | 0.06031 | 0.06031 | 0.06031 | 0.0 | 0.55 Other | | 0.01142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79354e+06 ave 2.79354e+06 max 2.79354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793540 Ave neighs/atom = 1396.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149214737768, Press = 45.0060316208734 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1596000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1596000 -64991.585 -64991.585 -65056.656 -65056.656 251.83195 251.83195 51936.041 51936.041 -350.83169 -350.83169 1597000 -64994.51 -64994.51 -65058.516 -65058.516 247.70902 247.70902 51952.493 51952.493 -5650.4414 -5650.4414 Loop time of 11.0766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.800 ns/day, 3.077 hours/ns, 90.281 timesteps/s, 180.561 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.947 | 10.947 | 10.947 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054401 | 0.054401 | 0.054401 | 0.0 | 0.49 Output | 3.7149e-05 | 3.7149e-05 | 3.7149e-05 | 0.0 | 0.00 Modify | 0.06259 | 0.06259 | 0.06259 | 0.0 | 0.57 Other | | 0.0125 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79265e+06 ave 2.79265e+06 max 2.79265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792652 Ave neighs/atom = 1396.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149172546371, Press = 46.0110216245229 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1597000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1597000 -64994.51 -64994.51 -65058.516 -65058.516 247.70902 247.70902 51952.493 51952.493 -5650.4414 -5650.4414 1598000 -64990.513 -64990.513 -65056.26 -65056.26 254.44737 254.44737 51974.041 51974.041 -12291.716 -12291.716 Loop time of 10.9584 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.254 timesteps/s, 182.508 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052746 | 0.052746 | 0.052746 | 0.0 | 0.48 Output | 3.7159e-05 | 3.7159e-05 | 3.7159e-05 | 0.0 | 0.00 Modify | 0.060339 | 0.060339 | 0.060339 | 0.0 | 0.55 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79195e+06 ave 2.79195e+06 max 2.79195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791954 Ave neighs/atom = 1395.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149330317042, Press = 44.0524517557381 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1598000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1598000 -64990.513 -64990.513 -65056.26 -65056.26 254.44737 254.44737 51974.041 51974.041 -12291.716 -12291.716 1599000 -64988.608 -64988.608 -65056.552 -65056.552 262.9521 262.9521 52012.953 52012.953 -24408.322 -24408.322 Loop time of 10.974 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.125 timesteps/s, 182.249 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053101 | 0.053101 | 0.053101 | 0.0 | 0.48 Output | 3.2561e-05 | 3.2561e-05 | 3.2561e-05 | 0.0 | 0.00 Modify | 0.060548 | 0.060548 | 0.060548 | 0.0 | 0.55 Other | | 0.01178 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79087e+06 ave 2.79087e+06 max 2.79087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790874 Ave neighs/atom = 1395.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149504813047, Press = 43.3125840568858 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1599000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1599000 -64988.608 -64988.608 -65056.552 -65056.552 262.9521 262.9521 52012.953 52012.953 -24408.322 -24408.322 1600000 -64993.221 -64993.221 -65057.148 -65057.148 247.40642 247.40642 52019.91 52019.91 -26662.837 -26662.837 Loop time of 10.9755 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.112 timesteps/s, 182.224 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053568 | 0.053568 | 0.053568 | 0.0 | 0.49 Output | 4.3252e-05 | 4.3252e-05 | 4.3252e-05 | 0.0 | 0.00 Modify | 0.060999 | 0.060999 | 0.060999 | 0.0 | 0.56 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78891e+06 ave 2.78891e+06 max 2.78891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2788914 Ave neighs/atom = 1394.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149615025263, Press = 43.2708615967143 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1600000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1600000 -64993.221 -64993.221 -65057.148 -65057.148 247.40642 247.40642 52019.91 52019.91 -26662.837 -26662.837 1601000 -64992.603 -64992.603 -65056.798 -65056.798 248.44418 248.44418 51966.961 51966.961 -10114.776 -10114.776 Loop time of 10.9798 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.077 timesteps/s, 182.153 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053454 | 0.053454 | 0.053454 | 0.0 | 0.49 Output | 3.6348e-05 | 3.6348e-05 | 3.6348e-05 | 0.0 | 0.00 Modify | 0.060753 | 0.060753 | 0.060753 | 0.0 | 0.55 Other | | 0.01194 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7892e+06 ave 2.7892e+06 max 2.7892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789204 Ave neighs/atom = 1394.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149769671157, Press = 43.6961783728609 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1601000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1601000 -64992.603 -64992.603 -65056.798 -65056.798 248.44418 248.44418 51966.961 51966.961 -10114.776 -10114.776 1602000 -64992.819 -64992.819 -65058.646 -65058.646 254.7592 254.7592 51949.498 51949.498 -4839.7754 -4839.7754 Loop time of 11.3354 on 1 procs for 1000 steps with 2000 atoms Performance: 7.622 ns/day, 3.149 hours/ns, 88.219 timesteps/s, 176.438 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056844 | 0.056844 | 0.056844 | 0.0 | 0.50 Output | 5.1055e-05 | 5.1055e-05 | 5.1055e-05 | 0.0 | 0.00 Modify | 0.067263 | 0.067263 | 0.067263 | 0.0 | 0.59 Other | | 0.01426 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79122e+06 ave 2.79122e+06 max 2.79122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791216 Ave neighs/atom = 1395.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150212894396, Press = 44.624268129237 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1602000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1602000 -64992.819 -64992.819 -65058.646 -65058.646 254.7592 254.7592 51949.498 51949.498 -4839.7754 -4839.7754 1603000 -64992.934 -64992.934 -65057.654 -65057.654 250.47344 250.47344 51937.357 51937.357 -1016.3043 -1016.3043 Loop time of 10.9891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 91.000 timesteps/s, 181.999 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055035 | 0.055035 | 0.055035 | 0.0 | 0.50 Output | 0.00010665 | 0.00010665 | 0.00010665 | 0.0 | 0.00 Modify | 0.06409 | 0.06409 | 0.06409 | 0.0 | 0.58 Other | | 0.01359 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79216e+06 ave 2.79216e+06 max 2.79216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792158 Ave neighs/atom = 1396.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150203651425, Press = 45.1535758410305 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1603000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1603000 -64992.934 -64992.934 -65057.654 -65057.654 250.47344 250.47344 51937.357 51937.357 -1016.3043 -1016.3043 1604000 -64992.214 -64992.214 -65059.023 -65059.023 258.55901 258.55901 51923.905 51923.905 3197.8476 3197.8476 Loop time of 10.9829 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.051 timesteps/s, 182.102 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053613 | 0.053613 | 0.053613 | 0.0 | 0.49 Output | 3.5646e-05 | 3.5646e-05 | 3.5646e-05 | 0.0 | 0.00 Modify | 0.06293 | 0.06293 | 0.06293 | 0.0 | 0.57 Other | | 0.01237 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79272e+06 ave 2.79272e+06 max 2.79272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792724 Ave neighs/atom = 1396.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150161467388, Press = 44.8393593857217 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1604000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1604000 -64992.214 -64992.214 -65059.023 -65059.023 258.55901 258.55901 51923.905 51923.905 3197.8476 3197.8476 1605000 -64990.666 -64990.666 -65056.24 -65056.24 253.7785 253.7785 51907.622 51907.622 8756.2814 8756.2814 Loop time of 11.0792 on 1 procs for 1000 steps with 2000 atoms Performance: 7.798 ns/day, 3.078 hours/ns, 90.259 timesteps/s, 180.518 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.952 | 10.952 | 10.952 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053509 | 0.053509 | 0.053509 | 0.0 | 0.48 Output | 3.7059e-05 | 3.7059e-05 | 3.7059e-05 | 0.0 | 0.00 Modify | 0.061661 | 0.061661 | 0.061661 | 0.0 | 0.56 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79325e+06 ave 2.79325e+06 max 2.79325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793254 Ave neighs/atom = 1396.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150308893268, Press = 45.9096426925631 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1605000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1605000 -64990.666 -64990.666 -65056.24 -65056.24 253.7785 253.7785 51907.622 51907.622 8756.2814 8756.2814 1606000 -64991.283 -64991.283 -65055.534 -65055.534 248.65972 248.65972 51898.604 51898.604 11683.026 11683.026 Loop time of 10.9794 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.079 timesteps/s, 182.159 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053407 | 0.053407 | 0.053407 | 0.0 | 0.49 Output | 3.3513e-05 | 3.3513e-05 | 3.3513e-05 | 0.0 | 0.00 Modify | 0.062207 | 0.062207 | 0.062207 | 0.0 | 0.57 Other | | 0.01221 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79429e+06 ave 2.79429e+06 max 2.79429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794290 Ave neighs/atom = 1397.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149902502157, Press = 46.8817783921105 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1606000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1606000 -64991.283 -64991.283 -65055.534 -65055.534 248.65972 248.65972 51898.604 51898.604 11683.026 11683.026 1607000 -64991.301 -64991.301 -65058.466 -65058.466 259.93338 259.93338 51865.792 51865.792 21359.143 21359.143 Loop time of 11.0137 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.796 timesteps/s, 181.592 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054611 | 0.054611 | 0.054611 | 0.0 | 0.50 Output | 5.2608e-05 | 5.2608e-05 | 5.2608e-05 | 0.0 | 0.00 Modify | 0.065118 | 0.065118 | 0.065118 | 0.0 | 0.59 Other | | 0.01375 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7944e+06 ave 2.7944e+06 max 2.7944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794404 Ave neighs/atom = 1397.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150209498295, Press = 47.4984758919039 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1607000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1607000 -64991.301 -64991.301 -65058.466 -65058.466 259.93338 259.93338 51865.792 51865.792 21359.143 21359.143 1608000 -64990.876 -64990.876 -65056.17 -65056.17 252.69369 252.69369 51869.201 51869.201 20892.901 20892.901 Loop time of 11.0207 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.739 timesteps/s, 181.477 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055179 | 0.055179 | 0.055179 | 0.0 | 0.50 Output | 3.6809e-05 | 3.6809e-05 | 3.6809e-05 | 0.0 | 0.00 Modify | 0.065632 | 0.065632 | 0.065632 | 0.0 | 0.60 Other | | 0.01362 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79617e+06 ave 2.79617e+06 max 2.79617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796168 Ave neighs/atom = 1398.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150204389993, Press = 46.8809398369434 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1608000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1608000 -64990.876 -64990.876 -65056.17 -65056.17 252.69369 252.69369 51869.201 51869.201 20892.901 20892.901 1609000 -64990.94 -64990.94 -65056.553 -65056.553 253.92971 253.92971 51893.211 51893.211 12945.369 12945.369 Loop time of 11.0062 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.858 timesteps/s, 181.716 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054265 | 0.054265 | 0.054265 | 0.0 | 0.49 Output | 3.2782e-05 | 3.2782e-05 | 3.2782e-05 | 0.0 | 0.00 Modify | 0.064555 | 0.064555 | 0.064555 | 0.0 | 0.59 Other | | 0.0134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79609e+06 ave 2.79609e+06 max 2.79609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796086 Ave neighs/atom = 1398.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150409649368, Press = 47.5132067994771 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1609000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1609000 -64990.94 -64990.94 -65056.553 -65056.553 253.92971 253.92971 51893.211 51893.211 12945.369 12945.369 1610000 -64993.557 -64993.557 -65059.103 -65059.103 253.66972 253.66972 51915.546 51915.546 5503.5593 5503.5593 Loop time of 10.9817 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.061 timesteps/s, 182.121 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053332 | 0.053332 | 0.053332 | 0.0 | 0.49 Output | 3.3763e-05 | 3.3763e-05 | 3.3763e-05 | 0.0 | 0.00 Modify | 0.061427 | 0.061427 | 0.061427 | 0.0 | 0.56 Other | | 0.01215 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7948e+06 ave 2.7948e+06 max 2.7948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794796 Ave neighs/atom = 1397.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15046731804, Press = 47.9658262752603 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1610000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1610000 -64993.557 -64993.557 -65059.103 -65059.103 253.66972 253.66972 51915.546 51915.546 5503.5593 5503.5593 1611000 -64990.837 -64990.837 -65056.308 -65056.308 253.37862 253.37862 51935.387 51935.387 388.54462 388.54462 Loop time of 10.9899 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.992 timesteps/s, 181.985 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053965 | 0.053965 | 0.053965 | 0.0 | 0.49 Output | 3.1289e-05 | 3.1289e-05 | 3.1289e-05 | 0.0 | 0.00 Modify | 0.062962 | 0.062962 | 0.062962 | 0.0 | 0.57 Other | | 0.01294 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79352e+06 ave 2.79352e+06 max 2.79352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793524 Ave neighs/atom = 1396.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150468067997, Press = 48.564974803495 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1611000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1611000 -64990.837 -64990.837 -65056.308 -65056.308 253.37862 253.37862 51935.387 51935.387 388.54462 388.54462 1612000 -64991.529 -64991.529 -65056.319 -65056.319 250.74229 250.74229 51949.513 51949.513 -4789.551 -4789.551 Loop time of 10.9616 on 1 procs for 1000 steps with 2000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.228 timesteps/s, 182.455 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052774 | 0.052774 | 0.052774 | 0.0 | 0.48 Output | 3.0507e-05 | 3.0507e-05 | 3.0507e-05 | 0.0 | 0.00 Modify | 0.060268 | 0.060268 | 0.060268 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79275e+06 ave 2.79275e+06 max 2.79275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792754 Ave neighs/atom = 1396.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15039522826, Press = 47.754125616073 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1612000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1612000 -64991.529 -64991.529 -65056.319 -65056.319 250.74229 250.74229 51949.513 51949.513 -4789.551 -4789.551 1613000 -64990.54 -64990.54 -65058.229 -65058.229 261.96471 261.96471 51959.393 51959.393 -7883.2384 -7883.2384 Loop time of 10.9755 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.112 timesteps/s, 182.224 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053486 | 0.053486 | 0.053486 | 0.0 | 0.49 Output | 3.0417e-05 | 3.0417e-05 | 3.0417e-05 | 0.0 | 0.00 Modify | 0.060638 | 0.060638 | 0.060638 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79218e+06 ave 2.79218e+06 max 2.79218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792178 Ave neighs/atom = 1396.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15038150815, Press = 47.1284507668518 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1613000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1613000 -64990.54 -64990.54 -65058.229 -65058.229 261.96471 261.96471 51959.393 51959.393 -7883.2384 -7883.2384 1614000 -64990.364 -64990.364 -65054.998 -65054.998 250.1407 250.1407 51948.882 51948.882 -4157.857 -4157.857 Loop time of 10.9992 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.916 timesteps/s, 181.831 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05298 | 0.05298 | 0.05298 | 0.0 | 0.48 Output | 3.6348e-05 | 3.6348e-05 | 3.6348e-05 | 0.0 | 0.00 Modify | 0.061084 | 0.061084 | 0.061084 | 0.0 | 0.56 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79151e+06 ave 2.79151e+06 max 2.79151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791508 Ave neighs/atom = 1395.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150434609087, Press = 47.9112359944603 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1614000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1614000 -64990.364 -64990.364 -65054.998 -65054.998 250.1407 250.1407 51948.882 51948.882 -4157.857 -4157.857 1615000 -64991.939 -64991.939 -65056.346 -65056.346 249.26105 249.26105 51955.651 51955.651 -6516.8511 -6516.8511 Loop time of 11.0488 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.508 timesteps/s, 181.015 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054822 | 0.054822 | 0.054822 | 0.0 | 0.50 Output | 3.7079e-05 | 3.7079e-05 | 3.7079e-05 | 0.0 | 0.00 Modify | 0.065741 | 0.065741 | 0.065741 | 0.0 | 0.60 Other | | 0.01378 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79185e+06 ave 2.79185e+06 max 2.79185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791848 Ave neighs/atom = 1395.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150627903366, Press = 49.2760617315351 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1615000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1615000 -64991.939 -64991.939 -65056.346 -65056.346 249.26105 249.26105 51955.651 51955.651 -6516.8511 -6516.8511 1616000 -64992.648 -64992.648 -65057.426 -65057.426 250.69559 250.69559 51961.684 51961.684 -8587.3191 -8587.3191 Loop time of 11.022 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.727 timesteps/s, 181.455 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054183 | 0.054183 | 0.054183 | 0.0 | 0.49 Output | 3.7249e-05 | 3.7249e-05 | 3.7249e-05 | 0.0 | 0.00 Modify | 0.065171 | 0.065171 | 0.065171 | 0.0 | 0.59 Other | | 0.01369 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79181e+06 ave 2.79181e+06 max 2.79181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791814 Ave neighs/atom = 1395.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150469942357, Press = 48.3866323332006 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1616000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1616000 -64992.648 -64992.648 -65057.426 -65057.426 250.69559 250.69559 51961.684 51961.684 -8587.3191 -8587.3191 1617000 -64989.657 -64989.657 -65055.627 -65055.627 255.30904 255.30904 51956.721 51956.721 -6852.0055 -6852.0055 Loop time of 11.0965 on 1 procs for 1000 steps with 2000 atoms Performance: 7.786 ns/day, 3.082 hours/ns, 90.119 timesteps/s, 180.237 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055162 | 0.055162 | 0.055162 | 0.0 | 0.50 Output | 0.00010316 | 0.00010316 | 0.00010316 | 0.0 | 0.00 Modify | 0.066464 | 0.066464 | 0.066464 | 0.0 | 0.60 Other | | 0.01441 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7914e+06 ave 2.7914e+06 max 2.7914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791398 Ave neighs/atom = 1395.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150154424152, Press = 47.8690426618648 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1617000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1617000 -64989.657 -64989.657 -65055.627 -65055.627 255.30904 255.30904 51956.721 51956.721 -6852.0055 -6852.0055 1618000 -64993.441 -64993.441 -65058.721 -65058.721 252.64193 252.64193 51944.777 51944.777 -3353.0945 -3353.0945 Loop time of 11.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 7.754 ns/day, 3.095 hours/ns, 89.747 timesteps/s, 179.494 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.999 | 10.999 | 10.999 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057287 | 0.057287 | 0.057287 | 0.0 | 0.51 Output | 5.347e-05 | 5.347e-05 | 5.347e-05 | 0.0 | 0.00 Modify | 0.069559 | 0.069559 | 0.069559 | 0.0 | 0.62 Other | | 0.01663 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79163e+06 ave 2.79163e+06 max 2.79163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791628 Ave neighs/atom = 1395.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150117907218, Press = 48.1318950824587 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1618000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1618000 -64993.441 -64993.441 -65058.721 -65058.721 252.64193 252.64193 51944.777 51944.777 -3353.0945 -3353.0945 1619000 -64993.125 -64993.125 -65058.61 -65058.61 253.43499 253.43499 51929.064 51929.064 1587.5561 1587.5561 Loop time of 11.0623 on 1 procs for 1000 steps with 2000 atoms Performance: 7.810 ns/day, 3.073 hours/ns, 90.397 timesteps/s, 180.793 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057135 | 0.057135 | 0.057135 | 0.0 | 0.52 Output | 3.9034e-05 | 3.9034e-05 | 3.9034e-05 | 0.0 | 0.00 Modify | 0.069386 | 0.069386 | 0.069386 | 0.0 | 0.63 Other | | 0.01672 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79261e+06 ave 2.79261e+06 max 2.79261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792608 Ave neighs/atom = 1396.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150263315457, Press = 47.9172221532175 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1619000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1619000 -64993.125 -64993.125 -65058.61 -65058.61 253.43499 253.43499 51929.064 51929.064 1587.5561 1587.5561 1620000 -64991.781 -64991.781 -65057.215 -65057.215 253.23643 253.23643 51923.844 51923.844 3408.213 3408.213 Loop time of 11.0331 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.636 timesteps/s, 181.272 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056785 | 0.056785 | 0.056785 | 0.0 | 0.51 Output | 4.1718e-05 | 4.1718e-05 | 4.1718e-05 | 0.0 | 0.00 Modify | 0.067975 | 0.067975 | 0.067975 | 0.0 | 0.62 Other | | 0.01616 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79316e+06 ave 2.79316e+06 max 2.79316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793164 Ave neighs/atom = 1396.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15010792433, Press = 50.5105822522963 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1620000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1620000 -64991.781 -64991.781 -65057.215 -65057.215 253.23643 253.23643 51923.844 51923.844 3408.213 3408.213 1621000 -64992.048 -64992.048 -65057.719 -65057.719 254.15336 254.15336 51879.383 51879.383 17307.161 17307.161 Loop time of 11.0425 on 1 procs for 1000 steps with 2000 atoms Performance: 7.824 ns/day, 3.067 hours/ns, 90.559 timesteps/s, 181.118 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057072 | 0.057072 | 0.057072 | 0.0 | 0.52 Output | 3.9654e-05 | 3.9654e-05 | 3.9654e-05 | 0.0 | 0.00 Modify | 0.068399 | 0.068399 | 0.068399 | 0.0 | 0.62 Other | | 0.01649 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79323e+06 ave 2.79323e+06 max 2.79323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793230 Ave neighs/atom = 1396.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149728145186, Press = 52.3142276082688 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1621000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1621000 -64992.048 -64992.048 -65057.719 -65057.719 254.15336 254.15336 51879.383 51879.383 17307.161 17307.161 1622000 -64989.909 -64989.909 -65056.501 -65056.501 257.71795 257.71795 51867.339 51867.339 21132.56 21132.56 Loop time of 11.0487 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.508 timesteps/s, 181.017 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.906 | 10.906 | 10.906 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057605 | 0.057605 | 0.057605 | 0.0 | 0.52 Output | 3.6809e-05 | 3.6809e-05 | 3.6809e-05 | 0.0 | 0.00 Modify | 0.068733 | 0.068733 | 0.068733 | 0.0 | 0.62 Other | | 0.01635 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79551e+06 ave 2.79551e+06 max 2.79551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795514 Ave neighs/atom = 1397.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150034088558, Press = 54.9275037138136 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1622000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1622000 -64989.909 -64989.909 -65056.501 -65056.501 257.71795 257.71795 51867.339 51867.339 21132.56 21132.56 1623000 -64994.403 -64994.403 -65056.053 -65056.053 238.59188 238.59188 51921.469 51921.469 4267.9446 4267.9446 Loop time of 11.0467 on 1 procs for 1000 steps with 2000 atoms Performance: 7.821 ns/day, 3.069 hours/ns, 90.524 timesteps/s, 181.049 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057754 | 0.057754 | 0.057754 | 0.0 | 0.52 Output | 5.9451e-05 | 5.9451e-05 | 5.9451e-05 | 0.0 | 0.00 Modify | 0.069437 | 0.069437 | 0.069437 | 0.0 | 0.63 Other | | 0.01654 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79611e+06 ave 2.79611e+06 max 2.79611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796108 Ave neighs/atom = 1398.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150069382209, Press = 56.5517584588201 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1623000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1623000 -64994.403 -64994.403 -65056.053 -65056.053 238.59188 238.59188 51921.469 51921.469 4267.9446 4267.9446 1624000 -64989.871 -64989.871 -65056.387 -65056.387 257.42069 257.42069 51932.518 51932.518 833.84525 833.84525 Loop time of 11.1489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.750 ns/day, 3.097 hours/ns, 89.695 timesteps/s, 179.390 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05771 | 0.05771 | 0.05771 | 0.0 | 0.52 Output | 3.6308e-05 | 3.6308e-05 | 3.6308e-05 | 0.0 | 0.00 Modify | 0.07033 | 0.07033 | 0.07033 | 0.0 | 0.63 Other | | 0.0168 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79356e+06 ave 2.79356e+06 max 2.79356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793562 Ave neighs/atom = 1396.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150126557938, Press = 54.3555123630224 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1624000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1624000 -64989.871 -64989.871 -65056.387 -65056.387 257.42069 257.42069 51932.518 51932.518 833.84525 833.84525 1625000 -64990.974 -64990.974 -65057.331 -65057.331 256.80503 256.80503 51928.163 51928.163 2140.0233 2140.0233 Loop time of 10.995 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.950 timesteps/s, 181.901 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055165 | 0.055165 | 0.055165 | 0.0 | 0.50 Output | 3.8271e-05 | 3.8271e-05 | 3.8271e-05 | 0.0 | 0.00 Modify | 0.06641 | 0.06641 | 0.06641 | 0.0 | 0.60 Other | | 0.01435 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79287e+06 ave 2.79287e+06 max 2.79287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792866 Ave neighs/atom = 1396.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15021865141, Press = 56.9608323663346 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1625000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1625000 -64990.974 -64990.974 -65057.331 -65057.331 256.80503 256.80503 51928.163 51928.163 2140.0233 2140.0233 1626000 -64992.399 -64992.399 -65057.803 -65057.803 253.11906 253.11906 51936.405 51936.405 -703.7783 -703.7783 Loop time of 10.9907 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.986 timesteps/s, 181.973 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054122 | 0.054122 | 0.054122 | 0.0 | 0.49 Output | 3.6718e-05 | 3.6718e-05 | 3.6718e-05 | 0.0 | 0.00 Modify | 0.064247 | 0.064247 | 0.064247 | 0.0 | 0.58 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7932e+06 ave 2.7932e+06 max 2.7932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793202 Ave neighs/atom = 1396.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150430574709, Press = 57.3103966782622 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1626000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1626000 -64992.399 -64992.399 -65057.803 -65057.803 253.11906 253.11906 51936.405 51936.405 -703.7783 -703.7783 1627000 -64991.623 -64991.623 -65057.042 -65057.042 253.1796 253.1796 51977.749 51977.749 -13117.621 -13117.621 Loop time of 10.9879 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.009 timesteps/s, 182.018 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054474 | 0.054474 | 0.054474 | 0.0 | 0.50 Output | 3.8813e-05 | 3.8813e-05 | 3.8813e-05 | 0.0 | 0.00 Modify | 0.064784 | 0.064784 | 0.064784 | 0.0 | 0.59 Other | | 0.01354 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79262e+06 ave 2.79262e+06 max 2.79262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792620 Ave neighs/atom = 1396.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150287369357, Press = 55.2653024231405 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1627000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1627000 -64991.623 -64991.623 -65057.042 -65057.042 253.1796 253.1796 51977.749 51977.749 -13117.621 -13117.621 1628000 -64993.839 -64993.839 -65057.155 -65057.155 245.04122 245.04122 51989.358 51989.358 -17114.166 -17114.166 Loop time of 11.0455 on 1 procs for 1000 steps with 2000 atoms Performance: 7.822 ns/day, 3.068 hours/ns, 90.535 timesteps/s, 181.070 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053984 | 0.053984 | 0.053984 | 0.0 | 0.49 Output | 3.7139e-05 | 3.7139e-05 | 3.7139e-05 | 0.0 | 0.00 Modify | 0.06488 | 0.06488 | 0.06488 | 0.0 | 0.59 Other | | 0.01341 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79077e+06 ave 2.79077e+06 max 2.79077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790766 Ave neighs/atom = 1395.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150358460979, Press = 55.8378545015407 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1628000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1628000 -64993.839 -64993.839 -65057.155 -65057.155 245.04122 245.04122 51989.358 51989.358 -17114.166 -17114.166 1629000 -64992.06 -64992.06 -65057.848 -65057.848 254.60469 254.60469 51971.434 51971.434 -11597.276 -11597.276 Loop time of 10.9948 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.952 timesteps/s, 181.905 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054137 | 0.054137 | 0.054137 | 0.0 | 0.49 Output | 5.6766e-05 | 5.6766e-05 | 5.6766e-05 | 0.0 | 0.00 Modify | 0.064624 | 0.064624 | 0.064624 | 0.0 | 0.59 Other | | 0.01349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79025e+06 ave 2.79025e+06 max 2.79025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790246 Ave neighs/atom = 1395.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150243173387, Press = 56.0081539016452 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1629000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1629000 -64992.06 -64992.06 -65057.848 -65057.848 254.60469 254.60469 51971.434 51971.434 -11597.276 -11597.276 1630000 -64996.237 -64996.237 -65060.179 -65060.179 247.46069 247.46069 51955.203 51955.203 -6958.7837 -6958.7837 Loop time of 10.9985 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.921 timesteps/s, 181.842 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05459 | 0.05459 | 0.05459 | 0.0 | 0.50 Output | 3.6137e-05 | 3.6137e-05 | 3.6137e-05 | 0.0 | 0.00 Modify | 0.064855 | 0.064855 | 0.064855 | 0.0 | 0.59 Other | | 0.01364 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79079e+06 ave 2.79079e+06 max 2.79079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790790 Ave neighs/atom = 1395.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150371609543, Press = 54.7971830662232 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1630000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1630000 -64996.237 -64996.237 -65060.179 -65060.179 247.46069 247.46069 51955.203 51955.203 -6958.7837 -6958.7837 1631000 -64992.341 -64992.341 -65056.504 -65056.504 248.31648 248.31648 51996.244 51996.244 -19128.086 -19128.086 Loop time of 11.0076 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.847 timesteps/s, 181.693 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053964 | 0.053964 | 0.053964 | 0.0 | 0.49 Output | 5.2608e-05 | 5.2608e-05 | 5.2608e-05 | 0.0 | 0.00 Modify | 0.065051 | 0.065051 | 0.065051 | 0.0 | 0.59 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79167e+06 ave 2.79167e+06 max 2.79167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791668 Ave neighs/atom = 1395.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150393428782, Press = 54.1185899960731 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1631000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1631000 -64992.341 -64992.341 -65056.504 -65056.504 248.31648 248.31648 51996.244 51996.244 -19128.086 -19128.086 1632000 -64992.473 -64992.473 -65056.427 -65056.427 247.51004 247.51004 51992.059 51992.059 -17928.465 -17928.465 Loop time of 11.0631 on 1 procs for 1000 steps with 2000 atoms Performance: 7.810 ns/day, 3.073 hours/ns, 90.390 timesteps/s, 180.781 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054974 | 0.054974 | 0.054974 | 0.0 | 0.50 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.067072 | 0.067072 | 0.067072 | 0.0 | 0.61 Other | | 0.01414 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16514 ave 16514 max 16514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78987e+06 ave 2.78987e+06 max 2.78987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789868 Ave neighs/atom = 1394.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150147411518, Press = 54.2925432061892 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1632000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1632000 -64992.473 -64992.473 -65056.427 -65056.427 247.51004 247.51004 51992.059 51992.059 -17928.465 -17928.465 1633000 -64992.855 -64992.855 -65057.306 -65057.306 249.43093 249.43093 51946.253 51946.253 -3513.4772 -3513.4772 Loop time of 11.1216 on 1 procs for 1000 steps with 2000 atoms Performance: 7.769 ns/day, 3.089 hours/ns, 89.915 timesteps/s, 179.831 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.984 | 10.984 | 10.984 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055425 | 0.055425 | 0.055425 | 0.0 | 0.50 Output | 3.7641e-05 | 3.7641e-05 | 3.7641e-05 | 0.0 | 0.00 Modify | 0.067496 | 0.067496 | 0.067496 | 0.0 | 0.61 Other | | 0.01429 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78994e+06 ave 2.78994e+06 max 2.78994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789938 Ave neighs/atom = 1394.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150053408045, Press = 53.6061471859023 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1633000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1633000 -64992.855 -64992.855 -65057.306 -65057.306 249.43093 249.43093 51946.253 51946.253 -3513.4772 -3513.4772 1634000 -64991.046 -64991.046 -65055.415 -65055.415 249.11551 249.11551 51933.167 51933.167 774.97586 774.97586 Loop time of 10.9979 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.927 timesteps/s, 181.853 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052971 | 0.052971 | 0.052971 | 0.0 | 0.48 Output | 0.00011741 | 0.00011741 | 0.00011741 | 0.0 | 0.00 Modify | 0.060614 | 0.060614 | 0.060614 | 0.0 | 0.55 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79196e+06 ave 2.79196e+06 max 2.79196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791958 Ave neighs/atom = 1395.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15018952243, Press = 53.0287347179569 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1634000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1634000 -64991.046 -64991.046 -65055.415 -65055.415 249.11551 249.11551 51933.167 51933.167 774.97586 774.97586 1635000 -64992.323 -64992.323 -65056.889 -65056.889 249.87788 249.87788 51890.138 51890.138 13922.959 13922.959 Loop time of 11.0103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.058 hours/ns, 90.824 timesteps/s, 181.648 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053997 | 0.053997 | 0.053997 | 0.0 | 0.49 Output | 3.9794e-05 | 3.9794e-05 | 3.9794e-05 | 0.0 | 0.00 Modify | 0.064163 | 0.064163 | 0.064163 | 0.0 | 0.58 Other | | 0.01321 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79264e+06 ave 2.79264e+06 max 2.79264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792642 Ave neighs/atom = 1396.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15032113932, Press = 53.0404324588004 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1635000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1635000 -64992.323 -64992.323 -65056.889 -65056.889 249.87788 249.87788 51890.138 51890.138 13922.959 13922.959 1636000 -64990.742 -64990.742 -65057.454 -65057.454 258.18417 258.18417 51908.541 51908.541 8025.2989 8025.2989 Loop time of 11.0957 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.125 timesteps/s, 180.250 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055024 | 0.055024 | 0.055024 | 0.0 | 0.50 Output | 0.00017365 | 0.00017365 | 0.00017365 | 0.0 | 0.00 Modify | 0.066405 | 0.066405 | 0.066405 | 0.0 | 0.60 Other | | 0.01376 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79499e+06 ave 2.79499e+06 max 2.79499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794988 Ave neighs/atom = 1397.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150120935604, Press = 52.0445510711952 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1636000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1636000 -64990.742 -64990.742 -65057.454 -65057.454 258.18417 258.18417 51908.541 51908.541 8025.2989 8025.2989 1637000 -64990.694 -64990.694 -65058.365 -65058.365 261.89128 261.89128 51887.193 51887.193 14783.262 14783.262 Loop time of 11.0941 on 1 procs for 1000 steps with 2000 atoms Performance: 7.788 ns/day, 3.082 hours/ns, 90.138 timesteps/s, 180.276 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054316 | 0.054316 | 0.054316 | 0.0 | 0.49 Output | 3.6839e-05 | 3.6839e-05 | 3.6839e-05 | 0.0 | 0.00 Modify | 0.066554 | 0.066554 | 0.066554 | 0.0 | 0.60 Other | | 0.0143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.794e+06 ave 2.794e+06 max 2.794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794004 Ave neighs/atom = 1397.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150310848993, Press = 54.0249269773109 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1637000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1637000 -64990.694 -64990.694 -65058.365 -65058.365 261.89128 261.89128 51887.193 51887.193 14783.262 14783.262 1638000 -64994.402 -64994.402 -65059.051 -65059.051 250.1989 250.1989 51914.037 51914.037 6147.9184 6147.9184 Loop time of 11.0373 on 1 procs for 1000 steps with 2000 atoms Performance: 7.828 ns/day, 3.066 hours/ns, 90.602 timesteps/s, 181.203 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054405 | 0.054405 | 0.054405 | 0.0 | 0.49 Output | 0.00011367 | 0.00011367 | 0.00011367 | 0.0 | 0.00 Modify | 0.065571 | 0.065571 | 0.065571 | 0.0 | 0.59 Other | | 0.01352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79523e+06 ave 2.79523e+06 max 2.79523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795234 Ave neighs/atom = 1397.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150014321877, Press = 55.3974206302917 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1638000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1638000 -64994.402 -64994.402 -65059.051 -65059.051 250.1989 250.1989 51914.037 51914.037 6147.9184 6147.9184 1639000 -64990.881 -64990.881 -65057.74 -65057.74 258.75105 258.75105 51920.5 51920.5 4407.9249 4407.9249 Loop time of 11.0206 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.739 timesteps/s, 181.478 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054154 | 0.054154 | 0.054154 | 0.0 | 0.49 Output | 4.6457e-05 | 4.6457e-05 | 4.6457e-05 | 0.0 | 0.00 Modify | 0.065932 | 0.065932 | 0.065932 | 0.0 | 0.60 Other | | 0.01384 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79376e+06 ave 2.79376e+06 max 2.79376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793758 Ave neighs/atom = 1396.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150303058338, Press = 54.3155631098153 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1639000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1639000 -64990.881 -64990.881 -65057.74 -65057.74 258.75105 258.75105 51920.5 51920.5 4407.9249 4407.9249 1640000 -64992.847 -64992.847 -65056.856 -65056.856 247.72273 247.72273 51908.986 51908.986 8143.1787 8143.1787 Loop time of 11.0488 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.508 timesteps/s, 181.015 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055135 | 0.055135 | 0.055135 | 0.0 | 0.50 Output | 6.929e-05 | 6.929e-05 | 6.929e-05 | 0.0 | 0.00 Modify | 0.066063 | 0.066063 | 0.066063 | 0.0 | 0.60 Other | | 0.01381 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79353e+06 ave 2.79353e+06 max 2.79353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793534 Ave neighs/atom = 1396.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149825624089, Press = 52.8051379228368 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1640000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1640000 -64992.847 -64992.847 -65056.856 -65056.856 247.72273 247.72273 51908.986 51908.986 8143.1787 8143.1787 1641000 -64992.052 -64992.052 -65056.976 -65056.976 251.26143 251.26143 51925.055 51925.055 3154.2666 3154.2666 Loop time of 11.0438 on 1 procs for 1000 steps with 2000 atoms Performance: 7.823 ns/day, 3.068 hours/ns, 90.549 timesteps/s, 181.097 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054498 | 0.054498 | 0.054498 | 0.0 | 0.49 Output | 3.8332e-05 | 3.8332e-05 | 3.8332e-05 | 0.0 | 0.00 Modify | 0.065824 | 0.065824 | 0.065824 | 0.0 | 0.60 Other | | 0.01399 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79404e+06 ave 2.79404e+06 max 2.79404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794036 Ave neighs/atom = 1397.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149482303194, Press = 53.1151580701659 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1641000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1641000 -64992.052 -64992.052 -65056.976 -65056.976 251.26143 251.26143 51925.055 51925.055 3154.2666 3154.2666 1642000 -64993.917 -64993.917 -65058.252 -65058.252 248.98176 248.98176 51947.416 51947.416 -4292.3033 -4292.3033 Loop time of 11.0991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.097 timesteps/s, 180.194 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.966 | 10.966 | 10.966 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054799 | 0.054799 | 0.054799 | 0.0 | 0.49 Output | 3.7911e-05 | 3.7911e-05 | 3.7911e-05 | 0.0 | 0.00 Modify | 0.065111 | 0.065111 | 0.065111 | 0.0 | 0.59 Other | | 0.01349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7934e+06 ave 2.7934e+06 max 2.7934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793398 Ave neighs/atom = 1396.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149267554309, Press = 53.9024241495056 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1642000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1642000 -64993.917 -64993.917 -65058.252 -65058.252 248.98176 248.98176 51947.416 51947.416 -4292.3033 -4292.3033 1643000 -64991.623 -64991.623 -65058.955 -65058.955 260.5832 260.5832 51939.565 51939.565 -1848.0839 -1848.0839 Loop time of 11.0422 on 1 procs for 1000 steps with 2000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.561 timesteps/s, 181.123 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054623 | 0.054623 | 0.054623 | 0.0 | 0.49 Output | 3.6449e-05 | 3.6449e-05 | 3.6449e-05 | 0.0 | 0.00 Modify | 0.065417 | 0.065417 | 0.065417 | 0.0 | 0.59 Other | | 0.01351 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79229e+06 ave 2.79229e+06 max 2.79229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792290 Ave neighs/atom = 1396.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149232909059, Press = 55.1016007086062 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1643000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1643000 -64991.623 -64991.623 -65058.955 -65058.955 260.5832 260.5832 51939.565 51939.565 -1848.0839 -1848.0839 1644000 -64993.541 -64993.541 -65057.78 -65057.78 248.61075 248.61075 51953.383 51953.383 -5857.1353 -5857.1353 Loop time of 11.0454 on 1 procs for 1000 steps with 2000 atoms Performance: 7.822 ns/day, 3.068 hours/ns, 90.535 timesteps/s, 181.071 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.911 | 10.911 | 10.911 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054718 | 0.054718 | 0.054718 | 0.0 | 0.50 Output | 7.3006e-05 | 7.3006e-05 | 7.3006e-05 | 0.0 | 0.00 Modify | 0.065762 | 0.065762 | 0.065762 | 0.0 | 0.60 Other | | 0.01353 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79263e+06 ave 2.79263e+06 max 2.79263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792628 Ave neighs/atom = 1396.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149550177107, Press = 57.4788696510141 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1644000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1644000 -64993.541 -64993.541 -65057.78 -65057.78 248.61075 248.61075 51953.383 51953.383 -5857.1353 -5857.1353 1645000 -64990.298 -64990.298 -65055.335 -65055.335 251.70164 251.70164 51989.671 51989.671 -17124.214 -17124.214 Loop time of 11.0388 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.589 timesteps/s, 181.179 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.905 | 10.905 | 10.905 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05423 | 0.05423 | 0.05423 | 0.0 | 0.49 Output | 3.6839e-05 | 3.6839e-05 | 3.6839e-05 | 0.0 | 0.00 Modify | 0.065934 | 0.065934 | 0.065934 | 0.0 | 0.60 Other | | 0.01341 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79193e+06 ave 2.79193e+06 max 2.79193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791932 Ave neighs/atom = 1395.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149518189709, Press = 58.8760594272193 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1645000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1645000 -64990.298 -64990.298 -65055.335 -65055.335 251.70164 251.70164 51989.671 51989.671 -17124.214 -17124.214 1646000 -64991.989 -64991.989 -65057.792 -65057.792 254.66274 254.66274 51976.984 51976.984 -13338.477 -13338.477 Loop time of 11.0363 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.610 timesteps/s, 181.220 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054628 | 0.054628 | 0.054628 | 0.0 | 0.49 Output | 3.192e-05 | 3.192e-05 | 3.192e-05 | 0.0 | 0.00 Modify | 0.065584 | 0.065584 | 0.065584 | 0.0 | 0.59 Other | | 0.0137 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16521 ave 16521 max 16521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79024e+06 ave 2.79024e+06 max 2.79024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790244 Ave neighs/atom = 1395.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149533095295, Press = 58.2987487119374 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1646000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1646000 -64991.989 -64991.989 -65057.792 -65057.792 254.66274 254.66274 51976.984 51976.984 -13338.477 -13338.477 1647000 -64990.403 -64990.403 -65056.685 -65056.685 256.51669 256.51669 51956.79 51956.79 -6787.3396 -6787.3396 Loop time of 11.0305 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.658 timesteps/s, 181.316 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054184 | 0.054184 | 0.054184 | 0.0 | 0.49 Output | 3.6809e-05 | 3.6809e-05 | 3.6809e-05 | 0.0 | 0.00 Modify | 0.065551 | 0.065551 | 0.065551 | 0.0 | 0.59 Other | | 0.01356 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79079e+06 ave 2.79079e+06 max 2.79079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790786 Ave neighs/atom = 1395.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149435518267, Press = 57.3307862756079 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1647000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1647000 -64990.403 -64990.403 -65056.685 -65056.685 256.51669 256.51669 51956.79 51956.79 -6787.3396 -6787.3396 1648000 -64986.494 -64986.494 -65055.29 -65055.29 266.24932 266.24932 51944.004 51944.004 -2464.2696 -2464.2696 Loop time of 10.9884 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.005 timesteps/s, 182.010 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054213 | 0.054213 | 0.054213 | 0.0 | 0.49 Output | 3.7921e-05 | 3.7921e-05 | 3.7921e-05 | 0.0 | 0.00 Modify | 0.064664 | 0.064664 | 0.064664 | 0.0 | 0.59 Other | | 0.0135 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79189e+06 ave 2.79189e+06 max 2.79189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791894 Ave neighs/atom = 1395.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149472623077, Press = 57.3685198360492 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1648000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1648000 -64986.494 -64986.494 -65055.29 -65055.29 266.24932 266.24932 51944.004 51944.004 -2464.2696 -2464.2696 1649000 -64990.883 -64990.883 -65057.277 -65057.277 256.95348 256.95348 51935.426 51935.426 -7.3271248 -7.3271248 Loop time of 10.9953 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.948 timesteps/s, 181.896 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05452 | 0.05452 | 0.05452 | 0.0 | 0.50 Output | 3.7119e-05 | 3.7119e-05 | 3.7119e-05 | 0.0 | 0.00 Modify | 0.064682 | 0.064682 | 0.064682 | 0.0 | 0.59 Other | | 0.01359 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79239e+06 ave 2.79239e+06 max 2.79239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792386 Ave neighs/atom = 1396.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149639650552, Press = 59.6279253961824 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1649000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1649000 -64990.883 -64990.883 -65057.277 -65057.277 256.95348 256.95348 51935.426 51935.426 -7.3271248 -7.3271248 1650000 -64991.567 -64991.567 -65057.955 -65057.955 256.92732 256.92732 51908.119 51908.119 8231.1449 8231.1449 Loop time of 11.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.844 timesteps/s, 181.688 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054656 | 0.054656 | 0.054656 | 0.0 | 0.50 Output | 5.1116e-05 | 5.1116e-05 | 5.1116e-05 | 0.0 | 0.00 Modify | 0.065233 | 0.065233 | 0.065233 | 0.0 | 0.59 Other | | 0.01378 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79287e+06 ave 2.79287e+06 max 2.79287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792872 Ave neighs/atom = 1396.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149732031397, Press = 61.265652764764 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1650000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1650000 -64991.567 -64991.567 -65057.955 -65057.955 256.92732 256.92732 51908.119 51908.119 8231.1449 8231.1449 1651000 -64993.432 -64993.432 -65058.291 -65058.291 251.01072 251.01072 51907.454 51907.454 8342.3927 8342.3927 Loop time of 11.2116 on 1 procs for 1000 steps with 2000 atoms Performance: 7.706 ns/day, 3.114 hours/ns, 89.194 timesteps/s, 178.387 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.075 | 11.075 | 11.075 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056104 | 0.056104 | 0.056104 | 0.0 | 0.50 Output | 3.6118e-05 | 3.6118e-05 | 3.6118e-05 | 0.0 | 0.00 Modify | 0.066288 | 0.066288 | 0.066288 | 0.0 | 0.59 Other | | 0.014 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7941e+06 ave 2.7941e+06 max 2.7941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794102 Ave neighs/atom = 1397.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149851564371, Press = 60.1626660056081 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1651000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1651000 -64993.432 -64993.432 -65058.291 -65058.291 251.01072 251.01072 51907.454 51907.454 8342.3927 8342.3927 1652000 -64989.882 -64989.882 -65057.865 -65057.865 263.10246 263.10246 51887.775 51887.775 14761.489 14761.489 Loop time of 10.9754 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.113 timesteps/s, 182.226 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053201 | 0.053201 | 0.053201 | 0.0 | 0.48 Output | 2.9966e-05 | 2.9966e-05 | 2.9966e-05 | 0.0 | 0.00 Modify | 0.060803 | 0.060803 | 0.060803 | 0.0 | 0.55 Other | | 0.01199 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79412e+06 ave 2.79412e+06 max 2.79412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794120 Ave neighs/atom = 1397.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149936604922, Press = 62.2586234579245 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1652000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1652000 -64989.882 -64989.882 -65057.865 -65057.865 263.10246 263.10246 51887.775 51887.775 14761.489 14761.489 1653000 -64989.907 -64989.907 -65055.855 -65055.855 255.22625 255.22625 51878.34 51878.34 17852.274 17852.274 Loop time of 10.9952 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.949 timesteps/s, 181.897 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0534 | 0.0534 | 0.0534 | 0.0 | 0.49 Output | 4.3432e-05 | 4.3432e-05 | 4.3432e-05 | 0.0 | 0.00 Modify | 0.060942 | 0.060942 | 0.060942 | 0.0 | 0.55 Other | | 0.01229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79535e+06 ave 2.79535e+06 max 2.79535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795346 Ave neighs/atom = 1397.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150158357585, Press = 62.8532070871584 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1653000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1653000 -64989.907 -64989.907 -65055.855 -65055.855 255.22625 255.22625 51878.34 51878.34 17852.274 17852.274 1654000 -64992.757 -64992.757 -65056.601 -65056.601 247.08466 247.08466 51860.271 51860.271 23606.676 23606.676 Loop time of 10.9767 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.102 timesteps/s, 182.204 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053623 | 0.053623 | 0.053623 | 0.0 | 0.49 Output | 3.0567e-05 | 3.0567e-05 | 3.0567e-05 | 0.0 | 0.00 Modify | 0.060794 | 0.060794 | 0.060794 | 0.0 | 0.55 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79558e+06 ave 2.79558e+06 max 2.79558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795580 Ave neighs/atom = 1397.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15041540671, Press = 62.731767427975 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1654000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1654000 -64992.757 -64992.757 -65056.601 -65056.601 247.08466 247.08466 51860.271 51860.271 23606.676 23606.676 1655000 -64990.118 -64990.118 -65056.837 -65056.837 258.20863 258.20863 51921.441 51921.441 4254.0748 4254.0748 Loop time of 10.9722 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.139 timesteps/s, 182.278 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.847 | 10.847 | 10.847 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053182 | 0.053182 | 0.053182 | 0.0 | 0.48 Output | 3.1379e-05 | 3.1379e-05 | 3.1379e-05 | 0.0 | 0.00 Modify | 0.060519 | 0.060519 | 0.060519 | 0.0 | 0.55 Other | | 0.01182 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16577 ave 16577 max 16577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79651e+06 ave 2.79651e+06 max 2.79651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796514 Ave neighs/atom = 1398.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150695923089, Press = 63.7682413872568 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1655000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1655000 -64990.118 -64990.118 -65056.837 -65056.837 258.20863 258.20863 51921.441 51921.441 4254.0748 4254.0748 1656000 -64992.381 -64992.381 -65056.441 -65056.441 247.91894 247.91894 51929.91 51929.91 1911.7297 1911.7297 Loop time of 10.9585 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.253 timesteps/s, 182.506 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053319 | 0.053319 | 0.053319 | 0.0 | 0.49 Output | 3.0126e-05 | 3.0126e-05 | 3.0126e-05 | 0.0 | 0.00 Modify | 0.060647 | 0.060647 | 0.060647 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79353e+06 ave 2.79353e+06 max 2.79353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793534 Ave neighs/atom = 1396.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150583350118, Press = 62.3438890364882 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1656000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1656000 -64992.381 -64992.381 -65056.441 -65056.441 247.91894 247.91894 51929.91 51929.91 1911.7297 1911.7297 1657000 -64992.795 -64992.795 -65057.146 -65057.146 249.04538 249.04538 51944.597 51944.597 -3025.5525 -3025.5525 Loop time of 10.9763 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.105 timesteps/s, 182.211 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053385 | 0.053385 | 0.053385 | 0.0 | 0.49 Output | 2.8363e-05 | 2.8363e-05 | 2.8363e-05 | 0.0 | 0.00 Modify | 0.060434 | 0.060434 | 0.060434 | 0.0 | 0.55 Other | | 0.01173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79292e+06 ave 2.79292e+06 max 2.79292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792916 Ave neighs/atom = 1396.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150234220518, Press = 59.8367870483828 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1657000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1657000 -64992.795 -64992.795 -65057.146 -65057.146 249.04538 249.04538 51944.597 51944.597 -3025.5525 -3025.5525 1658000 -64989.6 -64989.6 -65058.141 -65058.141 265.26118 265.26118 51959.314 51959.314 -7634.9915 -7634.9915 Loop time of 10.9929 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.054 hours/ns, 90.968 timesteps/s, 181.936 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053669 | 0.053669 | 0.053669 | 0.0 | 0.49 Output | 4.0687e-05 | 4.0687e-05 | 4.0687e-05 | 0.0 | 0.00 Modify | 0.060814 | 0.060814 | 0.060814 | 0.0 | 0.55 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79257e+06 ave 2.79257e+06 max 2.79257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792566 Ave neighs/atom = 1396.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150040558754, Press = 58.6003354351627 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1658000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1658000 -64989.6 -64989.6 -65058.141 -65058.141 265.26118 265.26118 51959.314 51959.314 -7634.9915 -7634.9915 1659000 -64992.473 -64992.473 -65057.21 -65057.21 250.54081 250.54081 51992.446 51992.446 -17956.475 -17956.475 Loop time of 10.9631 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.215 timesteps/s, 182.430 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052896 | 0.052896 | 0.052896 | 0.0 | 0.48 Output | 3.0207e-05 | 3.0207e-05 | 3.0207e-05 | 0.0 | 0.00 Modify | 0.060512 | 0.060512 | 0.060512 | 0.0 | 0.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79169e+06 ave 2.79169e+06 max 2.79169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791690 Ave neighs/atom = 1395.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149763321763, Press = 57.8337344326633 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1659000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1659000 -64992.473 -64992.473 -65057.21 -65057.21 250.54081 250.54081 51992.446 51992.446 -17956.475 -17956.475 1660000 -64993.016 -64993.016 -65058.115 -65058.115 251.94185 251.94185 51944.511 51944.511 -3156.3671 -3156.3671 Loop time of 10.9715 on 1 procs for 1000 steps with 2000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.145 timesteps/s, 182.291 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053009 | 0.053009 | 0.053009 | 0.0 | 0.48 Output | 4.3982e-05 | 4.3982e-05 | 4.3982e-05 | 0.0 | 0.00 Modify | 0.060641 | 0.060641 | 0.060641 | 0.0 | 0.55 Other | | 0.01179 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79012e+06 ave 2.79012e+06 max 2.79012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790124 Ave neighs/atom = 1395.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149786904048, Press = 57.9906881706814 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1660000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1660000 -64993.016 -64993.016 -65058.115 -65058.115 251.94185 251.94185 51944.511 51944.511 -3156.3671 -3156.3671 1661000 -64989.643 -64989.643 -65055.666 -65055.666 255.51391 255.51391 51952.652 51952.652 -5344.6407 -5344.6407 Loop time of 10.9978 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.927 timesteps/s, 181.855 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05302 | 0.05302 | 0.05302 | 0.0 | 0.48 Output | 3.8893e-05 | 3.8893e-05 | 3.8893e-05 | 0.0 | 0.00 Modify | 0.060533 | 0.060533 | 0.060533 | 0.0 | 0.55 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79236e+06 ave 2.79236e+06 max 2.79236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792362 Ave neighs/atom = 1396.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149631006013, Press = 58.6994630633457 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1661000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1661000 -64989.643 -64989.643 -65055.666 -65055.666 255.51391 255.51391 51952.652 51952.652 -5344.6407 -5344.6407 1662000 -64992.399 -64992.399 -65057.507 -65057.507 251.97517 251.97517 51950.906 51950.906 -5192.9633 -5192.9633 Loop time of 10.9664 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.188 timesteps/s, 182.376 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053098 | 0.053098 | 0.053098 | 0.0 | 0.48 Output | 3.207e-05 | 3.207e-05 | 3.207e-05 | 0.0 | 0.00 Modify | 0.060635 | 0.060635 | 0.060635 | 0.0 | 0.55 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7919e+06 ave 2.7919e+06 max 2.7919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791902 Ave neighs/atom = 1395.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149721750457, Press = 60.5591239073986 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1662000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1662000 -64992.399 -64992.399 -65057.507 -65057.507 251.97517 251.97517 51950.906 51950.906 -5192.9633 -5192.9633 1663000 -64991.754 -64991.754 -65056.17 -65056.17 249.29725 249.29725 51948.606 51948.606 -4111.8566 -4111.8566 Loop time of 10.9511 on 1 procs for 1000 steps with 2000 atoms Performance: 7.890 ns/day, 3.042 hours/ns, 91.315 timesteps/s, 182.631 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053297 | 0.053297 | 0.053297 | 0.0 | 0.49 Output | 3.0296e-05 | 3.0296e-05 | 3.0296e-05 | 0.0 | 0.00 Modify | 0.060418 | 0.060418 | 0.060418 | 0.0 | 0.55 Other | | 0.01184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7918e+06 ave 2.7918e+06 max 2.7918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791800 Ave neighs/atom = 1395.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149594626431, Press = 61.3469837234433 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1663000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1663000 -64991.754 -64991.754 -65056.17 -65056.17 249.29725 249.29725 51948.606 51948.606 -4111.8566 -4111.8566 1664000 -64990.679 -64990.679 -65056.356 -65056.356 254.17686 254.17686 51929.241 51929.241 1908.9692 1908.9692 Loop time of 10.9588 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.251 timesteps/s, 182.502 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053099 | 0.053099 | 0.053099 | 0.0 | 0.48 Output | 3.3633e-05 | 3.3633e-05 | 3.3633e-05 | 0.0 | 0.00 Modify | 0.060468 | 0.060468 | 0.060468 | 0.0 | 0.55 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792458 Ave neighs/atom = 1396.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149344195627, Press = 59.9049865982489 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1664000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1664000 -64990.679 -64990.679 -65056.356 -65056.356 254.17686 254.17686 51929.241 51929.241 1908.9692 1908.9692 1665000 -64990.317 -64990.317 -65058.007 -65058.007 261.96751 261.96751 51919.745 51919.745 4433.4399 4433.4399 Loop time of 10.9647 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.202 timesteps/s, 182.403 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.84 | 10.84 | 10.84 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05298 | 0.05298 | 0.05298 | 0.0 | 0.48 Output | 3.3923e-05 | 3.3923e-05 | 3.3923e-05 | 0.0 | 0.00 Modify | 0.06032 | 0.06032 | 0.06032 | 0.0 | 0.55 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79302e+06 ave 2.79302e+06 max 2.79302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793020 Ave neighs/atom = 1396.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149415049362, Press = 58.0731012891651 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1665000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1665000 -64990.317 -64990.317 -65058.007 -65058.007 261.96751 261.96751 51919.745 51919.745 4433.4399 4433.4399 1666000 -64992.748 -64992.748 -65056.691 -65056.691 247.46427 247.46427 51925.482 51925.482 2823.7859 2823.7859 Loop time of 10.9816 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.061 timesteps/s, 182.123 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053226 | 0.053226 | 0.053226 | 0.0 | 0.48 Output | 3.1128e-05 | 3.1128e-05 | 3.1128e-05 | 0.0 | 0.00 Modify | 0.060725 | 0.060725 | 0.060725 | 0.0 | 0.55 Other | | 0.01161 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79355e+06 ave 2.79355e+06 max 2.79355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793554 Ave neighs/atom = 1396.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149577362384, Press = 57.1284496189511 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1666000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1666000 -64992.748 -64992.748 -65056.691 -65056.691 247.46427 247.46427 51925.482 51925.482 2823.7859 2823.7859 1667000 -64991.994 -64991.994 -65058.193 -65058.193 256.19687 256.19687 51903.381 51903.381 9599.5213 9599.5213 Loop time of 10.9739 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.125 timesteps/s, 182.251 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052894 | 0.052894 | 0.052894 | 0.0 | 0.48 Output | 3.0286e-05 | 3.0286e-05 | 3.0286e-05 | 0.0 | 0.00 Modify | 0.060584 | 0.060584 | 0.060584 | 0.0 | 0.55 Other | | 0.01178 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79317e+06 ave 2.79317e+06 max 2.79317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793168 Ave neighs/atom = 1396.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149551348834, Press = 55.2115038242476 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1667000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1667000 -64991.994 -64991.994 -65058.193 -65058.193 256.19687 256.19687 51903.381 51903.381 9599.5213 9599.5213 1668000 -64990.159 -64990.159 -65058.045 -65058.045 262.72719 262.72719 51888.183 51888.183 14417.722 14417.722 Loop time of 10.9755 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.112 timesteps/s, 182.225 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053046 | 0.053046 | 0.053046 | 0.0 | 0.48 Output | 3.1468e-05 | 3.1468e-05 | 3.1468e-05 | 0.0 | 0.00 Modify | 0.060489 | 0.060489 | 0.060489 | 0.0 | 0.55 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79427e+06 ave 2.79427e+06 max 2.79427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794274 Ave neighs/atom = 1397.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149453927822, Press = 57.0765872479285 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1668000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1668000 -64990.159 -64990.159 -65058.045 -65058.045 262.72719 262.72719 51888.183 51888.183 14417.722 14417.722 1669000 -64995.245 -64995.245 -65060.24 -65060.24 251.53963 251.53963 51919.633 51919.633 4118.1996 4118.1996 Loop time of 10.976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.108 timesteps/s, 182.216 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052873 | 0.052873 | 0.052873 | 0.0 | 0.48 Output | 2.9214e-05 | 2.9214e-05 | 2.9214e-05 | 0.0 | 0.00 Modify | 0.060278 | 0.060278 | 0.060278 | 0.0 | 0.55 Other | | 0.01155 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79513e+06 ave 2.79513e+06 max 2.79513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795132 Ave neighs/atom = 1397.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149270692309, Press = 59.1858863475372 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1669000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1669000 -64995.245 -64995.245 -65060.24 -65060.24 251.53963 251.53963 51919.633 51919.633 4118.1996 4118.1996 1670000 -64992.704 -64992.704 -65057.975 -65057.975 252.60447 252.60447 51926.746 51926.746 2546.1303 2546.1303 Loop time of 10.9732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.131 timesteps/s, 182.262 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053042 | 0.053042 | 0.053042 | 0.0 | 0.48 Output | 3.0326e-05 | 3.0326e-05 | 3.0326e-05 | 0.0 | 0.00 Modify | 0.06045 | 0.06045 | 0.06045 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79357e+06 ave 2.79357e+06 max 2.79357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793566 Ave neighs/atom = 1396.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149532541389, Press = 61.1679977226336 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1670000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1670000 -64992.704 -64992.704 -65057.975 -65057.975 252.60447 252.60447 51926.746 51926.746 2546.1303 2546.1303 1671000 -64993.082 -64993.082 -65058.759 -65058.759 254.17884 254.17884 51940.604 51940.604 -2279.1833 -2279.1833 Loop time of 10.9745 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.120 timesteps/s, 182.240 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053093 | 0.053093 | 0.053093 | 0.0 | 0.48 Output | 3.6378e-05 | 3.6378e-05 | 3.6378e-05 | 0.0 | 0.00 Modify | 0.060717 | 0.060717 | 0.060717 | 0.0 | 0.55 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79322e+06 ave 2.79322e+06 max 2.79322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793218 Ave neighs/atom = 1396.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149721271613, Press = 62.8587349919255 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1671000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1671000 -64993.082 -64993.082 -65058.759 -65058.759 254.17884 254.17884 51940.604 51940.604 -2279.1833 -2279.1833 1672000 -64991.597 -64991.597 -65057.126 -65057.126 253.60289 253.60289 51938.145 51938.145 -911.98167 -911.98167 Loop time of 10.9631 on 1 procs for 1000 steps with 2000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.215 timesteps/s, 182.430 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053029 | 0.053029 | 0.053029 | 0.0 | 0.48 Output | 0.00013462 | 0.00013462 | 0.00013462 | 0.0 | 0.00 Modify | 0.060531 | 0.060531 | 0.060531 | 0.0 | 0.55 Other | | 0.01172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79251e+06 ave 2.79251e+06 max 2.79251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792506 Ave neighs/atom = 1396.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149781282369, Press = 63.3286688257446 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1672000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1672000 -64991.597 -64991.597 -65057.126 -65057.126 253.60289 253.60289 51938.145 51938.145 -911.98167 -911.98167 1673000 -64990.577 -64990.577 -65058.028 -65058.028 261.04108 261.04108 51979.532 51979.532 -14135.637 -14135.637 Loop time of 11.3434 on 1 procs for 1000 steps with 2000 atoms Performance: 7.617 ns/day, 3.151 hours/ns, 88.157 timesteps/s, 176.314 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058291 | 0.058291 | 0.058291 | 0.0 | 0.51 Output | 3.7451e-05 | 3.7451e-05 | 3.7451e-05 | 0.0 | 0.00 Modify | 0.0681 | 0.0681 | 0.0681 | 0.0 | 0.60 Other | | 0.01537 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79277e+06 ave 2.79277e+06 max 2.79277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792768 Ave neighs/atom = 1396.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1495907366, Press = 64.5107339708355 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1673000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1673000 -64990.577 -64990.577 -65058.028 -65058.028 261.04108 261.04108 51979.532 51979.532 -14135.637 -14135.637 1674000 -64994.58 -64994.58 -65058.394 -65058.394 246.9675 246.9675 51942.169 51942.169 -2370.628 -2370.628 Loop time of 11.0184 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.758 timesteps/s, 181.515 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055792 | 0.055792 | 0.055792 | 0.0 | 0.51 Output | 4.1588e-05 | 4.1588e-05 | 4.1588e-05 | 0.0 | 0.00 Modify | 0.067224 | 0.067224 | 0.067224 | 0.0 | 0.61 Other | | 0.01536 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79075e+06 ave 2.79075e+06 max 2.79075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790750 Ave neighs/atom = 1395.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149550762534, Press = 64.8716835355735 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1674000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1674000 -64994.58 -64994.58 -65058.394 -65058.394 246.9675 246.9675 51942.169 51942.169 -2370.628 -2370.628 1675000 -64996.077 -64996.077 -65059.742 -65059.742 246.38642 246.38642 51967.893 51967.893 -10691.906 -10691.906 Loop time of 10.9982 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.924 timesteps/s, 181.849 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05439 | 0.05439 | 0.05439 | 0.0 | 0.49 Output | 3.3613e-05 | 3.3613e-05 | 3.3613e-05 | 0.0 | 0.00 Modify | 0.064709 | 0.064709 | 0.064709 | 0.0 | 0.59 Other | | 0.01353 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7925e+06 ave 2.7925e+06 max 2.7925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792504 Ave neighs/atom = 1396.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149675024607, Press = 66.6366771632758 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1675000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1675000 -64996.077 -64996.077 -65059.742 -65059.742 246.38642 246.38642 51967.893 51967.893 -10691.906 -10691.906 1676000 -64991.454 -64991.454 -65056.05 -65056.05 249.99194 249.99194 51953.897 51953.897 -5870.0255 -5870.0255 Loop time of 10.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.980 timesteps/s, 181.960 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054424 | 0.054424 | 0.054424 | 0.0 | 0.50 Output | 3.718e-05 | 3.718e-05 | 3.718e-05 | 0.0 | 0.00 Modify | 0.064641 | 0.064641 | 0.064641 | 0.0 | 0.59 Other | | 0.01347 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79126e+06 ave 2.79126e+06 max 2.79126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791260 Ave neighs/atom = 1395.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149700765313, Press = 66.6783537475355 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1676000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1676000 -64991.454 -64991.454 -65056.05 -65056.05 249.99194 249.99194 51953.897 51953.897 -5870.0255 -5870.0255 1677000 -64990.828 -64990.828 -65057.348 -65057.348 257.44209 257.44209 51944.307 51944.307 -2768.2287 -2768.2287 Loop time of 10.9931 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.966 timesteps/s, 181.932 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054339 | 0.054339 | 0.054339 | 0.0 | 0.49 Output | 3.7931e-05 | 3.7931e-05 | 3.7931e-05 | 0.0 | 0.00 Modify | 0.064456 | 0.064456 | 0.064456 | 0.0 | 0.59 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791944 Ave neighs/atom = 1395.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149480051334, Press = 66.8201338929959 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1677000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1677000 -64990.828 -64990.828 -65057.348 -65057.348 257.44209 257.44209 51944.307 51944.307 -2768.2287 -2768.2287 1678000 -64992.137 -64992.137 -65058.279 -65058.279 255.97628 255.97628 51922.343 51922.343 3843.1238 3843.1238 Loop time of 11.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.866 timesteps/s, 181.732 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05415 | 0.05415 | 0.05415 | 0.0 | 0.49 Output | 5.2539e-05 | 5.2539e-05 | 5.2539e-05 | 0.0 | 0.00 Modify | 0.064773 | 0.064773 | 0.064773 | 0.0 | 0.59 Other | | 0.01344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79231e+06 ave 2.79231e+06 max 2.79231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792312 Ave neighs/atom = 1396.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149611716174, Press = 65.6682837956774 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1678000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1678000 -64992.137 -64992.137 -65058.279 -65058.279 255.97628 255.97628 51922.343 51922.343 3843.1238 3843.1238 1679000 -64991.719 -64991.719 -65057.963 -65057.963 256.37072 256.37072 51906.517 51906.517 8713.1362 8713.1362 Loop time of 10.9969 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.055 hours/ns, 90.935 timesteps/s, 181.870 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05415 | 0.05415 | 0.05415 | 0.0 | 0.49 Output | 3.1539e-05 | 3.1539e-05 | 3.1539e-05 | 0.0 | 0.00 Modify | 0.064787 | 0.064787 | 0.064787 | 0.0 | 0.59 Other | | 0.01338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79336e+06 ave 2.79336e+06 max 2.79336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793362 Ave neighs/atom = 1396.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149831999225, Press = 65.5515146680315 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1679000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1679000 -64991.719 -64991.719 -65057.963 -65057.963 256.37072 256.37072 51906.517 51906.517 8713.1362 8713.1362 1680000 -64988.753 -64988.753 -65055.699 -65055.699 259.08782 259.08782 51897.2 51897.2 12291.648 12291.648 Loop time of 11.0089 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.836 timesteps/s, 181.672 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054383 | 0.054383 | 0.054383 | 0.0 | 0.49 Output | 3.4595e-05 | 3.4595e-05 | 3.4595e-05 | 0.0 | 0.00 Modify | 0.065046 | 0.065046 | 0.065046 | 0.0 | 0.59 Other | | 0.01351 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79412e+06 ave 2.79412e+06 max 2.79412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794122 Ave neighs/atom = 1397.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149832932636, Press = 66.4461326005666 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1680000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1680000 -64988.753 -64988.753 -65055.699 -65055.699 259.08782 259.08782 51897.2 51897.2 12291.648 12291.648 1681000 -64992.116 -64992.116 -65056.444 -65056.444 248.95729 248.95729 51880.902 51880.902 17093.794 17093.794 Loop time of 11.0066 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.854 timesteps/s, 181.709 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054625 | 0.054625 | 0.054625 | 0.0 | 0.50 Output | 3.4254e-05 | 3.4254e-05 | 3.4254e-05 | 0.0 | 0.00 Modify | 0.064932 | 0.064932 | 0.064932 | 0.0 | 0.59 Other | | 0.01356 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79469e+06 ave 2.79469e+06 max 2.79469e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794688 Ave neighs/atom = 1397.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149648549614, Press = 68.4999001426538 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1681000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1681000 -64992.116 -64992.116 -65056.444 -65056.444 248.95729 248.95729 51880.902 51880.902 17093.794 17093.794 1682000 -64990.943 -64990.943 -65056.507 -65056.507 253.7408 253.7408 51858.6 51858.6 24121.404 24121.404 Loop time of 11.0068 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.853 timesteps/s, 181.707 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054669 | 0.054669 | 0.054669 | 0.0 | 0.50 Output | 3.3923e-05 | 3.3923e-05 | 3.3923e-05 | 0.0 | 0.00 Modify | 0.064441 | 0.064441 | 0.064441 | 0.0 | 0.59 Other | | 0.01351 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79532e+06 ave 2.79532e+06 max 2.79532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795320 Ave neighs/atom = 1397.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149558233519, Press = 69.0528348145503 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1682000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1682000 -64990.943 -64990.943 -65056.507 -65056.507 253.7408 253.7408 51858.6 51858.6 24121.404 24121.404 1683000 -64993.919 -64993.919 -65059.344 -65059.344 253.20203 253.20203 51876.716 51876.716 17928.175 17928.175 Loop time of 11.0115 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.814 timesteps/s, 181.628 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054378 | 0.054378 | 0.054378 | 0.0 | 0.49 Output | 5.1066e-05 | 5.1066e-05 | 5.1066e-05 | 0.0 | 0.00 Modify | 0.065 | 0.065 | 0.065 | 0.0 | 0.59 Other | | 0.01347 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79644e+06 ave 2.79644e+06 max 2.79644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796440 Ave neighs/atom = 1398.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149252322566, Press = 68.525319178809 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1683000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1683000 -64993.919 -64993.919 -65059.344 -65059.344 253.20203 253.20203 51876.716 51876.716 17928.175 17928.175 1684000 -64992.37 -64992.37 -65057.546 -65057.546 252.23573 252.23573 51915.96 51915.96 6172.8394 6172.8394 Loop time of 11.0047 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.870 timesteps/s, 181.740 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054618 | 0.054618 | 0.054618 | 0.0 | 0.50 Output | 3.8502e-05 | 3.8502e-05 | 3.8502e-05 | 0.0 | 0.00 Modify | 0.0647 | 0.0647 | 0.0647 | 0.0 | 0.59 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79554e+06 ave 2.79554e+06 max 2.79554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795542 Ave neighs/atom = 1397.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149030715292, Press = 68.7347227931675 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1684000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1684000 -64992.37 -64992.37 -65057.546 -65057.546 252.23573 252.23573 51915.96 51915.96 6172.8394 6172.8394 1685000 -64994.005 -64994.005 -65059.037 -65059.037 251.68202 251.68202 51932.674 51932.674 492.73422 492.73422 Loop time of 11.35 on 1 procs for 1000 steps with 2000 atoms Performance: 7.612 ns/day, 3.153 hours/ns, 88.106 timesteps/s, 176.212 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.213 | 11.213 | 11.213 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056483 | 0.056483 | 0.056483 | 0.0 | 0.50 Output | 3.6809e-05 | 3.6809e-05 | 3.6809e-05 | 0.0 | 0.00 Modify | 0.067061 | 0.067061 | 0.067061 | 0.0 | 0.59 Other | | 0.01384 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79375e+06 ave 2.79375e+06 max 2.79375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793754 Ave neighs/atom = 1396.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149162760673, Press = 66.8622171031073 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1685000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1685000 -64994.005 -64994.005 -65059.037 -65059.037 251.68202 251.68202 51932.674 51932.674 492.73422 492.73422 1686000 -64994.437 -64994.437 -65058.689 -65058.689 248.6594 248.6594 51956.478 51956.478 -7026.6093 -7026.6093 Loop time of 11.0069 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.852 timesteps/s, 181.704 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054611 | 0.054611 | 0.054611 | 0.0 | 0.50 Output | 2.9815e-05 | 2.9815e-05 | 2.9815e-05 | 0.0 | 0.00 Modify | 0.064884 | 0.064884 | 0.064884 | 0.0 | 0.59 Other | | 0.01368 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.793e+06 ave 2.793e+06 max 2.793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793000 Ave neighs/atom = 1396.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149540402251, Press = 65.3382533505634 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1686000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1686000 -64994.437 -64994.437 -65058.689 -65058.689 248.6594 248.6594 51956.478 51956.478 -7026.6093 -7026.6093 1687000 -64994.039 -64994.039 -65057.32 -65057.32 244.9033 244.9033 51954.539 51954.539 -6259.5198 -6259.5198 Loop time of 10.9936 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.962 timesteps/s, 181.924 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054156 | 0.054156 | 0.054156 | 0.0 | 0.49 Output | 3.1809e-05 | 3.1809e-05 | 3.1809e-05 | 0.0 | 0.00 Modify | 0.064809 | 0.064809 | 0.064809 | 0.0 | 0.59 Other | | 0.01375 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16518 ave 16518 max 16518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791918 Ave neighs/atom = 1395.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149512207175, Press = 65.5658613678926 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1687000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1687000 -64994.039 -64994.039 -65057.32 -65057.32 244.9033 244.9033 51954.539 51954.539 -6259.5198 -6259.5198 1688000 -64991.783 -64991.783 -65056.208 -65056.208 249.32996 249.32996 52013.927 52013.927 -24642.163 -24642.163 Loop time of 11.0049 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.868 timesteps/s, 181.737 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054815 | 0.054815 | 0.054815 | 0.0 | 0.50 Output | 4.7037e-05 | 4.7037e-05 | 4.7037e-05 | 0.0 | 0.00 Modify | 0.065214 | 0.065214 | 0.065214 | 0.0 | 0.59 Other | | 0.01377 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7916e+06 ave 2.7916e+06 max 2.7916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791604 Ave neighs/atom = 1395.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149455884268, Press = 63.2873909383666 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1688000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1688000 -64991.783 -64991.783 -65056.208 -65056.208 249.32996 249.32996 52013.927 52013.927 -24642.163 -24642.163 1689000 -64995.09 -64995.09 -65058.251 -65058.251 244.44134 244.44134 52011.291 52011.291 -23966.921 -23966.921 Loop time of 11.0014 on 1 procs for 1000 steps with 2000 atoms Performance: 7.854 ns/day, 3.056 hours/ns, 90.897 timesteps/s, 181.795 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054263 | 0.054263 | 0.054263 | 0.0 | 0.49 Output | 3.232e-05 | 3.232e-05 | 3.232e-05 | 0.0 | 0.00 Modify | 0.065485 | 0.065485 | 0.065485 | 0.0 | 0.60 Other | | 0.01377 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7891e+06 ave 2.7891e+06 max 2.7891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789102 Ave neighs/atom = 1394.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14955920579, Press = 63.2059708006796 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1689000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1689000 -64995.09 -64995.09 -65058.251 -65058.251 244.44134 244.44134 52011.291 52011.291 -23966.921 -23966.921 1690000 -64989.672 -64989.672 -65056.498 -65056.498 258.62227 258.62227 51973.181 51973.181 -11845.143 -11845.143 Loop time of 10.9986 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.921 timesteps/s, 181.841 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0545 | 0.0545 | 0.0545 | 0.0 | 0.50 Output | 3.175e-05 | 3.175e-05 | 3.175e-05 | 0.0 | 0.00 Modify | 0.06498 | 0.06498 | 0.06498 | 0.0 | 0.59 Other | | 0.01363 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78921e+06 ave 2.78921e+06 max 2.78921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789210 Ave neighs/atom = 1394.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149391860518, Press = 62.194988878606 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1690000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1690000 -64989.672 -64989.672 -65056.498 -65056.498 258.62227 258.62227 51973.181 51973.181 -11845.143 -11845.143 1691000 -64992.38 -64992.38 -65056.809 -65056.809 249.34776 249.34776 51951.15 51951.15 -5036.7461 -5036.7461 Loop time of 11.0078 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.845 timesteps/s, 181.689 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054319 | 0.054319 | 0.054319 | 0.0 | 0.49 Output | 4.1057e-05 | 4.1057e-05 | 4.1057e-05 | 0.0 | 0.00 Modify | 0.06494 | 0.06494 | 0.06494 | 0.0 | 0.59 Other | | 0.01357 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79109e+06 ave 2.79109e+06 max 2.79109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791092 Ave neighs/atom = 1395.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149582094511, Press = 61.5631965080727 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1691000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1691000 -64992.38 -64992.38 -65056.809 -65056.809 249.34776 249.34776 51951.15 51951.15 -5036.7461 -5036.7461 1692000 -64993.123 -64993.123 -65058.03 -65058.03 251.19642 251.19642 51944.07 51944.07 -3164.1745 -3164.1745 Loop time of 11.0129 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.803 timesteps/s, 181.606 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054098 | 0.054098 | 0.054098 | 0.0 | 0.49 Output | 4.3512e-05 | 4.3512e-05 | 4.3512e-05 | 0.0 | 0.00 Modify | 0.065316 | 0.065316 | 0.065316 | 0.0 | 0.59 Other | | 0.01377 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79231e+06 ave 2.79231e+06 max 2.79231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792306 Ave neighs/atom = 1396.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14980022803, Press = 62.1429569979424 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1692000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1692000 -64993.123 -64993.123 -65058.03 -65058.03 251.19642 251.19642 51944.07 51944.07 -3164.1745 -3164.1745 1693000 -64992.415 -64992.415 -65057.28 -65057.28 251.03256 251.03256 51919.182 51919.182 4851.4351 4851.4351 Loop time of 11.0262 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.693 timesteps/s, 181.386 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055117 | 0.055117 | 0.055117 | 0.0 | 0.50 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.065736 | 0.065736 | 0.065736 | 0.0 | 0.60 Other | | 0.01417 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79207e+06 ave 2.79207e+06 max 2.79207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792072 Ave neighs/atom = 1396.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149793626992, Press = 60.805649912786 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1693000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1693000 -64992.415 -64992.415 -65057.28 -65057.28 251.03256 251.03256 51919.182 51919.182 4851.4351 4851.4351 1694000 -64991.062 -64991.062 -65056.61 -65056.61 253.67937 253.67937 51889.435 51889.435 14450.953 14450.953 Loop time of 11.0168 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.770 timesteps/s, 181.540 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054687 | 0.054687 | 0.054687 | 0.0 | 0.50 Output | 3.233e-05 | 3.233e-05 | 3.233e-05 | 0.0 | 0.00 Modify | 0.065373 | 0.065373 | 0.065373 | 0.0 | 0.59 Other | | 0.01365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79349e+06 ave 2.79349e+06 max 2.79349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793494 Ave neighs/atom = 1396.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149850075791, Press = 60.1253367945691 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1694000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1694000 -64991.062 -64991.062 -65056.61 -65056.61 253.67937 253.67937 51889.435 51889.435 14450.953 14450.953 1695000 -64987.884 -64987.884 -65056.81 -65056.81 266.75026 266.75026 51894.27 51894.27 12832.781 12832.781 Loop time of 11.0101 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.058 hours/ns, 90.825 timesteps/s, 181.651 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054504 | 0.054504 | 0.054504 | 0.0 | 0.50 Output | 3.702e-05 | 3.702e-05 | 3.702e-05 | 0.0 | 0.00 Modify | 0.064955 | 0.064955 | 0.064955 | 0.0 | 0.59 Other | | 0.01352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16566 ave 16566 max 16566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79494e+06 ave 2.79494e+06 max 2.79494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794936 Ave neighs/atom = 1397.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149908831874, Press = 60.3625234792322 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1695000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1695000 -64987.884 -64987.884 -65056.81 -65056.81 266.75026 266.75026 51894.27 51894.27 12832.781 12832.781 1696000 -64990.646 -64990.646 -65056.158 -65056.158 253.53832 253.53832 51898.751 51898.751 11518.89 11518.89 Loop time of 11.0029 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.056 hours/ns, 90.885 timesteps/s, 181.770 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054509 | 0.054509 | 0.054509 | 0.0 | 0.50 Output | 0.00010476 | 0.00010476 | 0.00010476 | 0.0 | 0.00 Modify | 0.064462 | 0.064462 | 0.064462 | 0.0 | 0.59 Other | | 0.01374 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79475e+06 ave 2.79475e+06 max 2.79475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794754 Ave neighs/atom = 1397.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149897880109, Press = 62.1439915383235 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1696000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1696000 -64990.646 -64990.646 -65056.158 -65056.158 253.53832 253.53832 51898.751 51898.751 11518.89 11518.89 1697000 -64992.437 -64992.437 -65058.277 -65058.277 254.80777 254.80777 51831.291 51831.291 32459.306 32459.306 Loop time of 11.0036 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.879 timesteps/s, 181.759 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054663 | 0.054663 | 0.054663 | 0.0 | 0.50 Output | 4.2009e-05 | 4.2009e-05 | 4.2009e-05 | 0.0 | 0.00 Modify | 0.065281 | 0.065281 | 0.065281 | 0.0 | 0.59 Other | | 0.01362 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79483e+06 ave 2.79483e+06 max 2.79483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794832 Ave neighs/atom = 1397.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.150048058376, Press = 62.0461789981677 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1697000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1697000 -64992.437 -64992.437 -65058.277 -65058.277 254.80777 254.80777 51831.291 51831.291 32459.306 32459.306 1698000 -64991.947 -64991.947 -65057.034 -65057.034 251.89337 251.89337 51894.864 51894.864 12483.904 12483.904 Loop time of 11.02 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.744 timesteps/s, 181.489 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054528 | 0.054528 | 0.054528 | 0.0 | 0.49 Output | 3.208e-05 | 3.208e-05 | 3.208e-05 | 0.0 | 0.00 Modify | 0.065045 | 0.065045 | 0.065045 | 0.0 | 0.59 Other | | 0.01353 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79782e+06 ave 2.79782e+06 max 2.79782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797822 Ave neighs/atom = 1398.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149683495715, Press = 62.7767019285717 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1698000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1698000 -64991.947 -64991.947 -65057.034 -65057.034 251.89337 251.89337 51894.864 51894.864 12483.904 12483.904 1699000 -64990.601 -64990.601 -65057.152 -65057.152 257.55573 257.55573 51917.354 51917.354 5347.9158 5347.9158 Loop time of 11.0103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.058 hours/ns, 90.824 timesteps/s, 181.648 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054286 | 0.054286 | 0.054286 | 0.0 | 0.49 Output | 4.9302e-05 | 4.9302e-05 | 4.9302e-05 | 0.0 | 0.00 Modify | 0.065079 | 0.065079 | 0.065079 | 0.0 | 0.59 Other | | 0.01374 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79469e+06 ave 2.79469e+06 max 2.79469e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794688 Ave neighs/atom = 1397.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14944965632, Press = 64.669002331534 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1699000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1699000 -64990.601 -64990.601 -65057.152 -65057.152 257.55573 257.55573 51917.354 51917.354 5347.9158 5347.9158 1700000 -64994.733 -64994.733 -65057.21 -65057.21 241.79265 241.79265 51936.113 51936.113 -307.18259 -307.18259 Loop time of 11.024 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.711 timesteps/s, 181.423 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054407 | 0.054407 | 0.054407 | 0.0 | 0.49 Output | 3.8452e-05 | 3.8452e-05 | 3.8452e-05 | 0.0 | 0.00 Modify | 0.065517 | 0.065517 | 0.065517 | 0.0 | 0.59 Other | | 0.01381 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79339e+06 ave 2.79339e+06 max 2.79339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793386 Ave neighs/atom = 1396.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149376065339, Press = 65.1231626696213 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1700000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1700000 -64994.733 -64994.733 -65057.21 -65057.21 241.79265 241.79265 51936.113 51936.113 -307.18259 -307.18259 1701000 -64992.225 -64992.225 -65059.109 -65059.109 258.84629 258.84629 51948.071 51948.071 -4413.9862 -4413.9862 Loop time of 11.0156 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.780 timesteps/s, 181.560 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054629 | 0.054629 | 0.054629 | 0.0 | 0.50 Output | 3.0858e-05 | 3.0858e-05 | 3.0858e-05 | 0.0 | 0.00 Modify | 0.064945 | 0.064945 | 0.064945 | 0.0 | 0.59 Other | | 0.01378 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79265e+06 ave 2.79265e+06 max 2.79265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792646 Ave neighs/atom = 1396.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149519758336, Press = 64.9133466274625 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1701000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1701000 -64992.225 -64992.225 -65059.109 -65059.109 258.84629 258.84629 51948.071 51948.071 -4413.9862 -4413.9862 1702000 -64988.729 -64988.729 -65054.603 -65054.603 254.93909 254.93909 51983.263 51983.263 -14562.968 -14562.968 Loop time of 11.0179 on 1 procs for 1000 steps with 2000 atoms Performance: 7.842 ns/day, 3.061 hours/ns, 90.762 timesteps/s, 181.523 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054219 | 0.054219 | 0.054219 | 0.0 | 0.49 Output | 3.4325e-05 | 3.4325e-05 | 3.4325e-05 | 0.0 | 0.00 Modify | 0.064845 | 0.064845 | 0.064845 | 0.0 | 0.59 Other | | 0.0136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79225e+06 ave 2.79225e+06 max 2.79225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792248 Ave neighs/atom = 1396.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149313141718, Press = 63.4711463910029 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1702000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1702000 -64988.729 -64988.729 -65054.603 -65054.603 254.93909 254.93909 51983.263 51983.263 -14562.968 -14562.968 1703000 -64992.367 -64992.367 -65058.471 -65058.471 255.83097 255.83097 51954.727 51954.727 -6611.5747 -6611.5747 Loop time of 11.0124 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.807 timesteps/s, 181.614 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054756 | 0.054756 | 0.054756 | 0.0 | 0.50 Output | 3.1699e-05 | 3.1699e-05 | 3.1699e-05 | 0.0 | 0.00 Modify | 0.06517 | 0.06517 | 0.06517 | 0.0 | 0.59 Other | | 0.01358 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16518 ave 16518 max 16518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79057e+06 ave 2.79057e+06 max 2.79057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790566 Ave neighs/atom = 1395.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149257510226, Press = 63.4214653820394 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1703000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1703000 -64992.367 -64992.367 -65058.471 -65058.471 255.83097 255.83097 51954.727 51954.727 -6611.5747 -6611.5747 1704000 -64988.757 -64988.757 -65056.256 -65056.256 261.2286 261.2286 51996.902 51996.902 -19334.672 -19334.672 Loop time of 11.029 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.670 timesteps/s, 181.340 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054018 | 0.054018 | 0.054018 | 0.0 | 0.49 Output | 3.0878e-05 | 3.0878e-05 | 3.0878e-05 | 0.0 | 0.00 Modify | 0.064945 | 0.064945 | 0.064945 | 0.0 | 0.59 Other | | 0.01366 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79203e+06 ave 2.79203e+06 max 2.79203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792028 Ave neighs/atom = 1396.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149448124274, Press = 62.5871139032637 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1704000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1704000 -64988.757 -64988.757 -65056.256 -65056.256 261.2286 261.2286 51996.902 51996.902 -19334.672 -19334.672 1705000 -64991.994 -64991.994 -65056.638 -65056.638 250.17761 250.17761 51985.942 51985.942 -16085.701 -16085.701 Loop time of 11.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.668 timesteps/s, 181.336 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054222 | 0.054222 | 0.054222 | 0.0 | 0.49 Output | 3.1469e-05 | 3.1469e-05 | 3.1469e-05 | 0.0 | 0.00 Modify | 0.064794 | 0.064794 | 0.064794 | 0.0 | 0.59 Other | | 0.01365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16523 ave 16523 max 16523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78986e+06 ave 2.78986e+06 max 2.78986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789858 Ave neighs/atom = 1394.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149435670934, Press = 59.5042496451154 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1705000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1705000 -64991.994 -64991.994 -65056.638 -65056.638 250.17761 250.17761 51985.942 51985.942 -16085.701 -16085.701 1706000 -64993.148 -64993.148 -65057.434 -65057.434 248.79408 248.79408 51944.648 51944.648 -2984.376 -2984.376 Loop time of 11.0035 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.880 timesteps/s, 181.761 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054312 | 0.054312 | 0.054312 | 0.0 | 0.49 Output | 3.0827e-05 | 3.0827e-05 | 3.0827e-05 | 0.0 | 0.00 Modify | 0.065195 | 0.065195 | 0.065195 | 0.0 | 0.59 Other | | 0.01384 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7901e+06 ave 2.7901e+06 max 2.7901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790100 Ave neighs/atom = 1395.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149351774906, Press = 59.3999170597186 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1706000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1706000 -64993.148 -64993.148 -65057.434 -65057.434 248.79408 248.79408 51944.648 51944.648 -2984.376 -2984.376 1707000 -64993.069 -64993.069 -65058.353 -65058.353 252.65455 252.65455 51932.095 51932.095 720.37696 720.37696 Loop time of 11.0194 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.749 timesteps/s, 181.498 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054506 | 0.054506 | 0.054506 | 0.0 | 0.49 Output | 3.0477e-05 | 3.0477e-05 | 3.0477e-05 | 0.0 | 0.00 Modify | 0.064914 | 0.064914 | 0.064914 | 0.0 | 0.59 Other | | 0.01371 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79217e+06 ave 2.79217e+06 max 2.79217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792172 Ave neighs/atom = 1396.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149387804823, Press = 60.4146563467817 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1707000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1707000 -64993.069 -64993.069 -65058.353 -65058.353 252.65455 252.65455 51932.095 51932.095 720.37696 720.37696 1708000 -64994.819 -64994.819 -65059.035 -65059.035 248.52091 248.52091 51920.093 51920.093 4127.7817 4127.7817 Loop time of 11.043 on 1 procs for 1000 steps with 2000 atoms Performance: 7.824 ns/day, 3.068 hours/ns, 90.555 timesteps/s, 181.110 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054416 | 0.054416 | 0.054416 | 0.0 | 0.49 Output | 3.9785e-05 | 3.9785e-05 | 3.9785e-05 | 0.0 | 0.00 Modify | 0.065438 | 0.065438 | 0.065438 | 0.0 | 0.59 Other | | 0.01387 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792798 Ave neighs/atom = 1396.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149160119682, Press = 60.2046836093764 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1708000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1708000 -64994.819 -64994.819 -65059.035 -65059.035 248.52091 248.52091 51920.093 51920.093 4127.7817 4127.7817 1709000 -64989.69 -64989.69 -65056.163 -65056.163 257.25775 257.25775 51893.206 51893.206 13228.086 13228.086 Loop time of 11.0227 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.722 timesteps/s, 181.444 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054677 | 0.054677 | 0.054677 | 0.0 | 0.50 Output | 3.2771e-05 | 3.2771e-05 | 3.2771e-05 | 0.0 | 0.00 Modify | 0.064691 | 0.064691 | 0.064691 | 0.0 | 0.59 Other | | 0.01352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16562 ave 16562 max 16562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79376e+06 ave 2.79376e+06 max 2.79376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793758 Ave neighs/atom = 1396.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149049217527, Press = 60.6621181408183 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1709000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1709000 -64989.69 -64989.69 -65056.163 -65056.163 257.25775 257.25775 51893.206 51893.206 13228.086 13228.086 1710000 -64992.16 -64992.16 -65057.831 -65057.831 254.15208 254.15208 51882.293 51882.293 16369.609 16369.609 Loop time of 11.0281 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.678 timesteps/s, 181.356 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054759 | 0.054759 | 0.054759 | 0.0 | 0.50 Output | 5.0123e-05 | 5.0123e-05 | 5.0123e-05 | 0.0 | 0.00 Modify | 0.064825 | 0.064825 | 0.064825 | 0.0 | 0.59 Other | | 0.01366 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79468e+06 ave 2.79468e+06 max 2.79468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794678 Ave neighs/atom = 1397.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148916414601, Press = 59.04499887032 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1710000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1710000 -64992.16 -64992.16 -65057.831 -65057.831 254.15208 254.15208 51882.293 51882.293 16369.609 16369.609 1711000 -64992.688 -64992.688 -65057.287 -65057.287 250.0041 250.0041 51908.974 51908.974 7964.7398 7964.7398 Loop time of 11.0301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.661 timesteps/s, 181.322 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054561 | 0.054561 | 0.054561 | 0.0 | 0.49 Output | 4.8631e-05 | 4.8631e-05 | 4.8631e-05 | 0.0 | 0.00 Modify | 0.064933 | 0.064933 | 0.064933 | 0.0 | 0.59 Other | | 0.0138 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79539e+06 ave 2.79539e+06 max 2.79539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795388 Ave neighs/atom = 1397.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148951724789, Press = 59.7044589031198 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1711000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1711000 -64992.688 -64992.688 -65057.287 -65057.287 250.0041 250.0041 51908.974 51908.974 7964.7398 7964.7398 1712000 -64990.154 -64990.154 -65056.351 -65056.351 256.18973 256.18973 51904.031 51904.031 9755.9406 9755.9406 Loop time of 11.0301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.661 timesteps/s, 181.323 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054899 | 0.054899 | 0.054899 | 0.0 | 0.50 Output | 3.1189e-05 | 3.1189e-05 | 3.1189e-05 | 0.0 | 0.00 Modify | 0.064496 | 0.064496 | 0.064496 | 0.0 | 0.58 Other | | 0.01362 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79389e+06 ave 2.79389e+06 max 2.79389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793888 Ave neighs/atom = 1396.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14927992812, Press = 60.7329365059322 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1712000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1712000 -64990.154 -64990.154 -65056.351 -65056.351 256.18973 256.18973 51904.031 51904.031 9755.9406 9755.9406 1713000 -64989.742 -64989.742 -65056.655 -65056.655 258.95982 258.95982 51880.745 51880.745 17039.034 17039.034 Loop time of 11.0032 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.056 hours/ns, 90.882 timesteps/s, 181.765 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054602 | 0.054602 | 0.054602 | 0.0 | 0.50 Output | 3.0788e-05 | 3.0788e-05 | 3.0788e-05 | 0.0 | 0.00 Modify | 0.064857 | 0.064857 | 0.064857 | 0.0 | 0.59 Other | | 0.01365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79428e+06 ave 2.79428e+06 max 2.79428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794276 Ave neighs/atom = 1397.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149450910465, Press = 59.8923804429017 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1713000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1713000 -64989.742 -64989.742 -65056.655 -65056.655 258.95982 258.95982 51880.745 51880.745 17039.034 17039.034 1714000 -64993.769 -64993.769 -65058.53 -65058.53 250.63232 250.63232 51925.309 51925.309 2519.3162 2519.3162 Loop time of 11.0278 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.680 timesteps/s, 181.360 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054606 | 0.054606 | 0.054606 | 0.0 | 0.50 Output | 3.2471e-05 | 3.2471e-05 | 3.2471e-05 | 0.0 | 0.00 Modify | 0.064241 | 0.064241 | 0.064241 | 0.0 | 0.58 Other | | 0.01352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79549e+06 ave 2.79549e+06 max 2.79549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795494 Ave neighs/atom = 1397.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149382106418, Press = 60.8640487587055 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1714000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1714000 -64993.769 -64993.769 -65058.53 -65058.53 250.63232 250.63232 51925.309 51925.309 2519.3162 2519.3162 1715000 -64994.329 -64994.329 -65058.653 -65058.653 248.94241 248.94241 51937.099 51937.099 -996.33754 -996.33754 Loop time of 11.044 on 1 procs for 1000 steps with 2000 atoms Performance: 7.823 ns/day, 3.068 hours/ns, 90.547 timesteps/s, 181.093 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.91 | 10.91 | 10.91 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054941 | 0.054941 | 0.054941 | 0.0 | 0.50 Output | 3.9634e-05 | 3.9634e-05 | 3.9634e-05 | 0.0 | 0.00 Modify | 0.065146 | 0.065146 | 0.065146 | 0.0 | 0.59 Other | | 0.0139 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79318e+06 ave 2.79318e+06 max 2.79318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793176 Ave neighs/atom = 1396.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1493100302, Press = 60.6736334760428 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1715000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1715000 -64994.329 -64994.329 -65058.653 -65058.653 248.94241 248.94241 51937.099 51937.099 -996.33754 -996.33754 1716000 -64992.388 -64992.388 -65056.655 -65056.655 248.71911 248.71911 51963.837 51963.837 -9065.3353 -9065.3353 Loop time of 10.9994 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.914 timesteps/s, 181.828 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054597 | 0.054597 | 0.054597 | 0.0 | 0.50 Output | 3.0477e-05 | 3.0477e-05 | 3.0477e-05 | 0.0 | 0.00 Modify | 0.064588 | 0.064588 | 0.064588 | 0.0 | 0.59 Other | | 0.01354 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79275e+06 ave 2.79275e+06 max 2.79275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792754 Ave neighs/atom = 1396.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14928225989, Press = 59.4030036020933 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1716000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1716000 -64992.388 -64992.388 -65056.655 -65056.655 248.71911 248.71911 51963.837 51963.837 -9065.3353 -9065.3353 1717000 -64994.248 -64994.248 -65058.172 -65058.172 247.39348 247.39348 51984.353 51984.353 -15805.002 -15805.002 Loop time of 11.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.671 timesteps/s, 181.343 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054753 | 0.054753 | 0.054753 | 0.0 | 0.50 Output | 3.1749e-05 | 3.1749e-05 | 3.1749e-05 | 0.0 | 0.00 Modify | 0.065775 | 0.065775 | 0.065775 | 0.0 | 0.60 Other | | 0.01386 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79144e+06 ave 2.79144e+06 max 2.79144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791442 Ave neighs/atom = 1395.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149382951431, Press = 56.7525871854697 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1717000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1717000 -64994.248 -64994.248 -65058.172 -65058.172 247.39348 247.39348 51984.353 51984.353 -15805.002 -15805.002 1718000 -64990.301 -64990.301 -65057.058 -65057.058 258.35589 258.35589 51983.672 51983.672 -15180.15 -15180.15 Loop time of 11.0243 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.708 timesteps/s, 181.417 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054397 | 0.054397 | 0.054397 | 0.0 | 0.49 Output | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 | 0.0 | 0.00 Modify | 0.065135 | 0.065135 | 0.065135 | 0.0 | 0.59 Other | | 0.01367 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79003e+06 ave 2.79003e+06 max 2.79003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790032 Ave neighs/atom = 1395.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149362228891, Press = 54.9294820558177 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1718000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1718000 -64990.301 -64990.301 -65057.058 -65057.058 258.35589 258.35589 51983.672 51983.672 -15180.15 -15180.15 1719000 -64990.262 -64990.262 -65055.446 -65055.446 252.27244 252.27244 51975.268 51975.268 -12120.171 -12120.171 Loop time of 11.0003 on 1 procs for 1000 steps with 2000 atoms Performance: 7.854 ns/day, 3.056 hours/ns, 90.907 timesteps/s, 181.813 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054709 | 0.054709 | 0.054709 | 0.0 | 0.50 Output | 3.2671e-05 | 3.2671e-05 | 3.2671e-05 | 0.0 | 0.00 Modify | 0.06508 | 0.06508 | 0.06508 | 0.0 | 0.59 Other | | 0.01366 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79053e+06 ave 2.79053e+06 max 2.79053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790528 Ave neighs/atom = 1395.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149260256329, Press = 52.2376015219627 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1719000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1719000 -64990.262 -64990.262 -65055.446 -65055.446 252.27244 252.27244 51975.268 51975.268 -12120.171 -12120.171 1720000 -64992.868 -64992.868 -65057.51 -65057.51 250.17205 250.17205 51937.621 51937.621 -1018.4769 -1018.4769 Loop time of 11.0465 on 1 procs for 1000 steps with 2000 atoms Performance: 7.821 ns/day, 3.068 hours/ns, 90.527 timesteps/s, 181.053 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05462 | 0.05462 | 0.05462 | 0.0 | 0.49 Output | 4.0606e-05 | 4.0606e-05 | 4.0606e-05 | 0.0 | 0.00 Modify | 0.065696 | 0.065696 | 0.065696 | 0.0 | 0.59 Other | | 0.01379 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79077e+06 ave 2.79077e+06 max 2.79077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790766 Ave neighs/atom = 1395.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149481126569, Press = 52.1967399156726 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1720000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1720000 -64992.868 -64992.868 -65057.51 -65057.51 250.17205 250.17205 51937.621 51937.621 -1018.4769 -1018.4769 1721000 -64991.125 -64991.125 -65056.506 -65056.506 253.03396 253.03396 51942.979 51942.979 -2584.481 -2584.481 Loop time of 11.0236 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.714 timesteps/s, 181.429 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054594 | 0.054594 | 0.054594 | 0.0 | 0.50 Output | 4.835e-05 | 4.835e-05 | 4.835e-05 | 0.0 | 0.00 Modify | 0.065681 | 0.065681 | 0.065681 | 0.0 | 0.60 Other | | 0.0141 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792448 Ave neighs/atom = 1396.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149154546336, Press = 50.5145468761177 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1721000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1721000 -64991.125 -64991.125 -65056.506 -65056.506 253.03396 253.03396 51942.979 51942.979 -2584.481 -2584.481 1722000 -64993.027 -64993.027 -65058.107 -65058.107 251.86525 251.86525 51930.937 51930.937 920.43078 920.43078 Loop time of 11.014 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.794 timesteps/s, 181.587 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054561 | 0.054561 | 0.054561 | 0.0 | 0.50 Output | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 | 0.0 | 0.00 Modify | 0.065113 | 0.065113 | 0.065113 | 0.0 | 0.59 Other | | 0.01381 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79258e+06 ave 2.79258e+06 max 2.79258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792576 Ave neighs/atom = 1396.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149096912063, Press = 49.0448358132461 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1722000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1722000 -64993.027 -64993.027 -65058.107 -65058.107 251.86525 251.86525 51930.937 51930.937 920.43078 920.43078 1723000 -64988.662 -64988.662 -65055.66 -65055.66 259.28985 259.28985 51926.181 51926.181 2868.6654 2868.6654 Loop time of 11.0356 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.065 hours/ns, 90.615 timesteps/s, 181.231 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05468 | 0.05468 | 0.05468 | 0.0 | 0.50 Output | 3.1039e-05 | 3.1039e-05 | 3.1039e-05 | 0.0 | 0.00 Modify | 0.065449 | 0.065449 | 0.065449 | 0.0 | 0.59 Other | | 0.01418 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79325e+06 ave 2.79325e+06 max 2.79325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793246 Ave neighs/atom = 1396.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1490034421, Press = 47.0259003413006 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1723000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1723000 -64988.662 -64988.662 -65055.66 -65055.66 259.28985 259.28985 51926.181 51926.181 2868.6654 2868.6654 1724000 -64995.704 -64995.704 -65060.752 -65060.752 251.74074 251.74074 51893.261 51893.261 12503.138 12503.138 Loop time of 11.0526 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.476 timesteps/s, 180.953 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.918 | 10.918 | 10.918 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054559 | 0.054559 | 0.054559 | 0.0 | 0.49 Output | 3.761e-05 | 3.761e-05 | 3.761e-05 | 0.0 | 0.00 Modify | 0.066402 | 0.066402 | 0.066402 | 0.0 | 0.60 Other | | 0.01391 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793324 Ave neighs/atom = 1396.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148959393722, Press = 46.9529906793231 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1724000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1724000 -64995.704 -64995.704 -65060.752 -65060.752 251.74074 251.74074 51893.261 51893.261 12503.138 12503.138 1725000 -64991.906 -64991.906 -65058.693 -65058.693 258.47218 258.47218 51896.515 51896.515 11782.577 11782.577 Loop time of 11.0515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.818 ns/day, 3.070 hours/ns, 90.485 timesteps/s, 180.970 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054969 | 0.054969 | 0.054969 | 0.0 | 0.50 Output | 3.0908e-05 | 3.0908e-05 | 3.0908e-05 | 0.0 | 0.00 Modify | 0.066026 | 0.066026 | 0.066026 | 0.0 | 0.60 Other | | 0.01388 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79477e+06 ave 2.79477e+06 max 2.79477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794768 Ave neighs/atom = 1397.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148981383761, Press = 49.6711617939886 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1725000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1725000 -64991.906 -64991.906 -65058.693 -65058.693 258.47218 258.47218 51896.515 51896.515 11782.577 11782.577 1726000 -64989.854 -64989.854 -65055.926 -65055.926 255.70415 255.70415 51911.749 51911.749 7583.6401 7583.6401 Loop time of 11.0291 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.670 timesteps/s, 181.339 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0546 | 0.0546 | 0.0546 | 0.0 | 0.50 Output | 2.8874e-05 | 2.8874e-05 | 2.8874e-05 | 0.0 | 0.00 Modify | 0.065154 | 0.065154 | 0.065154 | 0.0 | 0.59 Other | | 0.01383 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79468e+06 ave 2.79468e+06 max 2.79468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794680 Ave neighs/atom = 1397.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148946734518, Press = 48.6016637076831 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1726000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1726000 -64989.854 -64989.854 -65055.926 -65055.926 255.70415 255.70415 51911.749 51911.749 7583.6401 7583.6401 1727000 -64990.827 -64990.827 -65056.758 -65056.758 255.1598 255.1598 51911.986 51911.986 7088.8429 7088.8429 Loop time of 11.0419 on 1 procs for 1000 steps with 2000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.564 timesteps/s, 181.129 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054413 | 0.054413 | 0.054413 | 0.0 | 0.49 Output | 3.173e-05 | 3.173e-05 | 3.173e-05 | 0.0 | 0.00 Modify | 0.064899 | 0.064899 | 0.064899 | 0.0 | 0.59 Other | | 0.01379 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7938e+06 ave 2.7938e+06 max 2.7938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793798 Ave neighs/atom = 1396.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148645566986, Press = 48.2591918270457 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1727000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1727000 -64990.827 -64990.827 -65056.758 -65056.758 255.1598 255.1598 51911.986 51911.986 7088.8429 7088.8429 1728000 -64992.79 -64992.79 -65059.891 -65059.891 259.68579 259.68579 51921.862 51921.862 3586.3384 3586.3384 Loop time of 11.0426 on 1 procs for 1000 steps with 2000 atoms Performance: 7.824 ns/day, 3.067 hours/ns, 90.558 timesteps/s, 181.116 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054918 | 0.054918 | 0.054918 | 0.0 | 0.50 Output | 3.1749e-05 | 3.1749e-05 | 3.1749e-05 | 0.0 | 0.00 Modify | 0.065055 | 0.065055 | 0.065055 | 0.0 | 0.59 Other | | 0.01389 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79376e+06 ave 2.79376e+06 max 2.79376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793764 Ave neighs/atom = 1396.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148687625987, Press = 48.9742628080903 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1728000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1728000 -64992.79 -64992.79 -65059.891 -65059.891 259.68579 259.68579 51921.862 51921.862 3586.3384 3586.3384 1729000 -64993.716 -64993.716 -65058.829 -65058.829 251.99548 251.99548 51932.583 51932.583 241.89222 241.89222 Loop time of 11.0161 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.776 timesteps/s, 181.552 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054778 | 0.054778 | 0.054778 | 0.0 | 0.50 Output | 3.206e-05 | 3.206e-05 | 3.206e-05 | 0.0 | 0.00 Modify | 0.065225 | 0.065225 | 0.065225 | 0.0 | 0.59 Other | | 0.01372 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79358e+06 ave 2.79358e+06 max 2.79358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793582 Ave neighs/atom = 1396.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148875513412, Press = 51.0862949447458 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1729000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1729000 -64993.716 -64993.716 -65058.829 -65058.829 251.99548 251.99548 51932.583 51932.583 241.89222 241.89222 1730000 -64995.162 -64995.162 -65060.077 -65060.077 251.22985 251.22985 51935.122 51935.122 -725.82942 -725.82942 Loop time of 11.0111 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.059 hours/ns, 90.818 timesteps/s, 181.635 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054712 | 0.054712 | 0.054712 | 0.0 | 0.50 Output | 3.0788e-05 | 3.0788e-05 | 3.0788e-05 | 0.0 | 0.00 Modify | 0.065283 | 0.065283 | 0.065283 | 0.0 | 0.59 Other | | 0.01381 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79277e+06 ave 2.79277e+06 max 2.79277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792772 Ave neighs/atom = 1396.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148790017623, Press = 50.9711898749405 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1730000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1730000 -64995.162 -64995.162 -65060.077 -65060.077 251.22985 251.22985 51935.122 51935.122 -725.82942 -725.82942 1731000 -64991.694 -64991.694 -65055.995 -65055.995 248.85252 248.85252 51962.201 51962.201 -8239.6323 -8239.6323 Loop time of 11.0167 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.771 timesteps/s, 181.543 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054716 | 0.054716 | 0.054716 | 0.0 | 0.50 Output | 2.9806e-05 | 2.9806e-05 | 2.9806e-05 | 0.0 | 0.00 Modify | 0.06474 | 0.06474 | 0.06474 | 0.0 | 0.59 Other | | 0.01397 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79288e+06 ave 2.79288e+06 max 2.79288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792882 Ave neighs/atom = 1396.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148860010854, Press = 52.0035981118209 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1731000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1731000 -64991.694 -64991.694 -65055.995 -65055.995 248.85252 248.85252 51962.201 51962.201 -8239.6323 -8239.6323 1732000 -64989.612 -64989.612 -65056.705 -65056.705 259.65617 259.65617 51995.664 51995.664 -18978.051 -18978.051 Loop time of 11.0043 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.874 timesteps/s, 181.748 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054699 | 0.054699 | 0.054699 | 0.0 | 0.50 Output | 4.5485e-05 | 4.5485e-05 | 4.5485e-05 | 0.0 | 0.00 Modify | 0.065167 | 0.065167 | 0.065167 | 0.0 | 0.59 Other | | 0.0138 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79165e+06 ave 2.79165e+06 max 2.79165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791654 Ave neighs/atom = 1395.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14870959493, Press = 50.0156102116447 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1732000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1732000 -64989.612 -64989.612 -65056.705 -65056.705 259.65617 259.65617 51995.664 51995.664 -18978.051 -18978.051 1733000 -64994.621 -64994.621 -65058.443 -65058.443 246.99599 246.99599 51989.281 51989.281 -17134.893 -17134.893 Loop time of 10.9966 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.055 hours/ns, 90.937 timesteps/s, 181.875 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054302 | 0.054302 | 0.054302 | 0.0 | 0.49 Output | 3.1148e-05 | 3.1148e-05 | 3.1148e-05 | 0.0 | 0.00 Modify | 0.064948 | 0.064948 | 0.064948 | 0.0 | 0.59 Other | | 0.01378 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78977e+06 ave 2.78977e+06 max 2.78977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789768 Ave neighs/atom = 1394.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148591644293, Press = 47.3079137116113 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1733000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1733000 -64994.621 -64994.621 -65058.443 -65058.443 246.99599 246.99599 51989.281 51989.281 -17134.893 -17134.893 1734000 -64990.335 -64990.335 -65058.113 -65058.113 262.30841 262.30841 51985.171 51985.171 -16191.031 -16191.031 Loop time of 10.9953 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.948 timesteps/s, 181.895 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054431 | 0.054431 | 0.054431 | 0.0 | 0.50 Output | 3.0598e-05 | 3.0598e-05 | 3.0598e-05 | 0.0 | 0.00 Modify | 0.065006 | 0.065006 | 0.065006 | 0.0 | 0.59 Other | | 0.01377 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79028e+06 ave 2.79028e+06 max 2.79028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790278 Ave neighs/atom = 1395.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148598712462, Press = 48.1097593024369 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1734000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1734000 -64990.335 -64990.335 -65058.113 -65058.113 262.30841 262.30841 51985.171 51985.171 -16191.031 -16191.031 1735000 -64994.793 -64994.793 -65059.348 -65059.348 249.83367 249.83367 51953.185 51953.185 -5860.6837 -5860.6837 Loop time of 11.0005 on 1 procs for 1000 steps with 2000 atoms Performance: 7.854 ns/day, 3.056 hours/ns, 90.905 timesteps/s, 181.809 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054816 | 0.054816 | 0.054816 | 0.0 | 0.50 Output | 3.1599e-05 | 3.1599e-05 | 3.1599e-05 | 0.0 | 0.00 Modify | 0.064926 | 0.064926 | 0.064926 | 0.0 | 0.59 Other | | 0.01373 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79051e+06 ave 2.79051e+06 max 2.79051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790506 Ave neighs/atom = 1395.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148497912762, Press = 47.2647054742311 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1735000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1735000 -64994.793 -64994.793 -65059.348 -65059.348 249.83367 249.83367 51953.185 51953.185 -5860.6837 -5860.6837 1736000 -64991.231 -64991.231 -65057.333 -65057.333 255.82021 255.82021 51938.826 51938.826 -1458.6819 -1458.6819 Loop time of 10.9904 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.989 timesteps/s, 181.977 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054608 | 0.054608 | 0.054608 | 0.0 | 0.50 Output | 3.1489e-05 | 3.1489e-05 | 3.1489e-05 | 0.0 | 0.00 Modify | 0.065396 | 0.065396 | 0.065396 | 0.0 | 0.60 Other | | 0.01378 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79198e+06 ave 2.79198e+06 max 2.79198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791976 Ave neighs/atom = 1395.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148798564767, Press = 46.4994750549881 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1736000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1736000 -64991.231 -64991.231 -65057.333 -65057.333 255.82021 255.82021 51938.826 51938.826 -1458.6819 -1458.6819 1737000 -64993.972 -64993.972 -65059.462 -65059.462 253.45336 253.45336 51914.914 51914.914 5981.4575 5981.4575 Loop time of 11.0019 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.893 timesteps/s, 181.787 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05445 | 0.05445 | 0.05445 | 0.0 | 0.49 Output | 3.1359e-05 | 3.1359e-05 | 3.1359e-05 | 0.0 | 0.00 Modify | 0.064678 | 0.064678 | 0.064678 | 0.0 | 0.59 Other | | 0.01376 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79267e+06 ave 2.79267e+06 max 2.79267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792670 Ave neighs/atom = 1396.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148654212098, Press = 46.7980936670927 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1737000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1737000 -64993.972 -64993.972 -65059.462 -65059.462 253.45336 253.45336 51914.914 51914.914 5981.4575 5981.4575 1738000 -64994.913 -64994.913 -65059.932 -65059.932 251.63199 251.63199 51878.778 51878.778 17142 17142 Loop time of 11.0307 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.656 timesteps/s, 181.312 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054543 | 0.054543 | 0.054543 | 0.0 | 0.49 Output | 3.9293e-05 | 3.9293e-05 | 3.9293e-05 | 0.0 | 0.00 Modify | 0.064901 | 0.064901 | 0.064901 | 0.0 | 0.59 Other | | 0.01381 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79389e+06 ave 2.79389e+06 max 2.79389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793892 Ave neighs/atom = 1396.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148562197875, Press = 46.2528379737244 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1738000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1738000 -64994.913 -64994.913 -65059.932 -65059.932 251.63199 251.63199 51878.778 51878.778 17142 17142 1739000 -64993.979 -64993.979 -65059.751 -65059.751 254.54677 254.54677 51899.991 51899.991 10479.898 10479.898 Loop time of 11.0217 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.730 timesteps/s, 181.459 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054767 | 0.054767 | 0.054767 | 0.0 | 0.50 Output | 3.2019e-05 | 3.2019e-05 | 3.2019e-05 | 0.0 | 0.00 Modify | 0.064992 | 0.064992 | 0.064992 | 0.0 | 0.59 Other | | 0.01381 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79548e+06 ave 2.79548e+06 max 2.79548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795476 Ave neighs/atom = 1397.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148696130528, Press = 45.301797447282 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1739000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1739000 -64993.979 -64993.979 -65059.751 -65059.751 254.54677 254.54677 51899.991 51899.991 10479.898 10479.898 1740000 -64992.004 -64992.004 -65059.464 -65059.464 261.07381 261.07381 51887.556 51887.556 14632.612 14632.612 Loop time of 11.0126 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.805 timesteps/s, 181.611 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 0.49 Output | 3.2501e-05 | 3.2501e-05 | 3.2501e-05 | 0.0 | 0.00 Modify | 0.065082 | 0.065082 | 0.065082 | 0.0 | 0.59 Other | | 0.01391 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7945e+06 ave 2.7945e+06 max 2.7945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794498 Ave neighs/atom = 1397.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148636538254, Press = 47.184546046409 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1740000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1740000 -64992.004 -64992.004 -65059.464 -65059.464 261.07381 261.07381 51887.556 51887.556 14632.612 14632.612 1741000 -64993.147 -64993.147 -65058.287 -65058.287 252.09786 252.09786 51922.414 51922.414 3469.7706 3469.7706 Loop time of 11.0261 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.694 timesteps/s, 181.387 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0546 | 0.0546 | 0.0546 | 0.0 | 0.50 Output | 3.1199e-05 | 3.1199e-05 | 3.1199e-05 | 0.0 | 0.00 Modify | 0.065188 | 0.065188 | 0.065188 | 0.0 | 0.59 Other | | 0.01373 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79509e+06 ave 2.79509e+06 max 2.79509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795088 Ave neighs/atom = 1397.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148397432988, Press = 47.4303919464589 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1741000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1741000 -64993.147 -64993.147 -65058.287 -65058.287 252.09786 252.09786 51922.414 51922.414 3469.7706 3469.7706 1742000 -64992.495 -64992.495 -65057.166 -65057.166 250.28257 250.28257 51924.214 51924.214 3544.0077 3544.0077 Loop time of 11.025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.063 hours/ns, 90.703 timesteps/s, 181.406 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054514 | 0.054514 | 0.054514 | 0.0 | 0.49 Output | 3.1659e-05 | 3.1659e-05 | 3.1659e-05 | 0.0 | 0.00 Modify | 0.065483 | 0.065483 | 0.065483 | 0.0 | 0.59 Other | | 0.01389 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79363e+06 ave 2.79363e+06 max 2.79363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793626 Ave neighs/atom = 1396.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148765868921, Press = 48.0029270082049 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1742000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1742000 -64992.495 -64992.495 -65057.166 -65057.166 250.28257 250.28257 51924.214 51924.214 3544.0077 3544.0077 1743000 -64991.264 -64991.264 -65057.79 -65057.79 257.4613 257.4613 51930.965 51930.965 987.67951 987.67951 Loop time of 11.0174 on 1 procs for 1000 steps with 2000 atoms Performance: 7.842 ns/day, 3.060 hours/ns, 90.765 timesteps/s, 181.530 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054689 | 0.054689 | 0.054689 | 0.0 | 0.50 Output | 5.0214e-05 | 5.0214e-05 | 5.0214e-05 | 0.0 | 0.00 Modify | 0.065179 | 0.065179 | 0.065179 | 0.0 | 0.59 Other | | 0.01376 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79315e+06 ave 2.79315e+06 max 2.79315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793146 Ave neighs/atom = 1396.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149094267196, Press = 45.6018164453131 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1743000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1743000 -64991.264 -64991.264 -65057.79 -65057.79 257.4613 257.4613 51930.965 51930.965 987.67951 987.67951 1744000 -64991.66 -64991.66 -65057.206 -65057.206 253.66985 253.66985 51938.448 51938.448 -1159.9565 -1159.9565 Loop time of 11.0626 on 1 procs for 1000 steps with 2000 atoms Performance: 7.810 ns/day, 3.073 hours/ns, 90.395 timesteps/s, 180.789 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054609 | 0.054609 | 0.054609 | 0.0 | 0.49 Output | 3.185e-05 | 3.185e-05 | 3.185e-05 | 0.0 | 0.00 Modify | 0.065653 | 0.065653 | 0.065653 | 0.0 | 0.59 Other | | 0.01397 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79314e+06 ave 2.79314e+06 max 2.79314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793142 Ave neighs/atom = 1396.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14919332846, Press = 44.4562895898747 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1744000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1744000 -64991.66 -64991.66 -65057.206 -65057.206 253.66985 253.66985 51938.448 51938.448 -1159.9565 -1159.9565 1745000 -64991.389 -64991.389 -65057.662 -65057.662 256.4813 256.4813 51974.387 51974.387 -12501.718 -12501.718 Loop time of 11.0765 on 1 procs for 1000 steps with 2000 atoms Performance: 7.800 ns/day, 3.077 hours/ns, 90.281 timesteps/s, 180.562 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054432 | 0.054432 | 0.054432 | 0.0 | 0.49 Output | 3.1559e-05 | 3.1559e-05 | 3.1559e-05 | 0.0 | 0.00 Modify | 0.066314 | 0.066314 | 0.066314 | 0.0 | 0.60 Other | | 0.01425 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79261e+06 ave 2.79261e+06 max 2.79261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792614 Ave neighs/atom = 1396.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.149146920228, Press = 42.7069826219458 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1745000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1745000 -64991.389 -64991.389 -65057.662 -65057.662 256.4813 256.4813 51974.387 51974.387 -12501.718 -12501.718 1746000 -64993.691 -64993.691 -65058.426 -65058.426 250.53182 250.53182 51984.377 51984.377 -15758.146 -15758.146 Loop time of 11.048 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.514 timesteps/s, 181.028 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054538 | 0.054538 | 0.054538 | 0.0 | 0.49 Output | 3.2481e-05 | 3.2481e-05 | 3.2481e-05 | 0.0 | 0.00 Modify | 0.065608 | 0.065608 | 0.065608 | 0.0 | 0.59 Other | | 0.01396 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79064e+06 ave 2.79064e+06 max 2.79064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790642 Ave neighs/atom = 1395.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148786739268, Press = 40.7775820880202 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1746000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1746000 -64993.691 -64993.691 -65058.426 -65058.426 250.53182 250.53182 51984.377 51984.377 -15758.146 -15758.146 1747000 -64992.46 -64992.46 -65060.537 -65060.537 263.46402 263.46402 51966.166 51966.166 -10303.302 -10303.302 Loop time of 11.0553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.454 timesteps/s, 180.908 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.921 | 10.921 | 10.921 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054993 | 0.054993 | 0.054993 | 0.0 | 0.50 Output | 3.9664e-05 | 3.9664e-05 | 3.9664e-05 | 0.0 | 0.00 Modify | 0.065107 | 0.065107 | 0.065107 | 0.0 | 0.59 Other | | 0.01427 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79041e+06 ave 2.79041e+06 max 2.79041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790414 Ave neighs/atom = 1395.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148687619164, Press = 38.8403426278991 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1747000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1747000 -64992.46 -64992.46 -65060.537 -65060.537 263.46402 263.46402 51966.166 51966.166 -10303.302 -10303.302 1748000 -64990.253 -64990.253 -65057.119 -65057.119 258.78176 258.78176 51951.158 51951.158 -4980.9266 -4980.9266 Loop time of 11.0551 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.456 timesteps/s, 180.911 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.92 | 10.92 | 10.92 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054931 | 0.054931 | 0.054931 | 0.0 | 0.50 Output | 3.6879e-05 | 3.6879e-05 | 3.6879e-05 | 0.0 | 0.00 Modify | 0.0655 | 0.0655 | 0.0655 | 0.0 | 0.59 Other | | 0.01416 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79136e+06 ave 2.79136e+06 max 2.79136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791362 Ave neighs/atom = 1395.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148612325521, Press = 39.2768543995675 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1748000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1748000 -64990.253 -64990.253 -65057.119 -65057.119 258.78176 258.78176 51951.158 51951.158 -4980.9266 -4980.9266 1749000 -64993.229 -64993.229 -65057.672 -65057.672 249.40104 249.40104 51979.96 51979.96 -14033.894 -14033.894 Loop time of 11.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.218 timesteps/s, 180.436 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055178 | 0.055178 | 0.055178 | 0.0 | 0.50 Output | 4.3321e-05 | 4.3321e-05 | 4.3321e-05 | 0.0 | 0.00 Modify | 0.066331 | 0.066331 | 0.066331 | 0.0 | 0.60 Other | | 0.01467 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7921e+06 ave 2.7921e+06 max 2.7921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792102 Ave neighs/atom = 1396.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148601495463, Press = 40.6037176817261 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1749000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1749000 -64993.229 -64993.229 -65057.672 -65057.672 249.40104 249.40104 51979.96 51979.96 -14033.894 -14033.894 1750000 -64991.58 -64991.58 -65057.132 -65057.132 253.69009 253.69009 51949.656 51949.656 -4692.1279 -4692.1279 Loop time of 11.0199 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.745 timesteps/s, 181.489 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056479 | 0.056479 | 0.056479 | 0.0 | 0.51 Output | 3.8272e-05 | 3.8272e-05 | 3.8272e-05 | 0.0 | 0.00 Modify | 0.066879 | 0.066879 | 0.066879 | 0.0 | 0.61 Other | | 0.01568 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79058e+06 ave 2.79058e+06 max 2.79058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790580 Ave neighs/atom = 1395.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148391663895, Press = 40.538162491054 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1750000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1750000 -64991.58 -64991.58 -65057.132 -65057.132 253.69009 253.69009 51949.656 51949.656 -4692.1279 -4692.1279 1751000 -64991.179 -64991.179 -65057.549 -65057.549 256.86044 256.86044 51928.652 51928.652 1678.8143 1678.8143 Loop time of 11.0107 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.059 hours/ns, 90.821 timesteps/s, 181.642 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055741 | 0.055741 | 0.055741 | 0.0 | 0.51 Output | 3.3102e-05 | 3.3102e-05 | 3.3102e-05 | 0.0 | 0.00 Modify | 0.065491 | 0.065491 | 0.065491 | 0.0 | 0.59 Other | | 0.01473 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791924 Ave neighs/atom = 1395.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148369431714, Press = 39.4090620358316 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1751000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1751000 -64991.179 -64991.179 -65057.549 -65057.549 256.86044 256.86044 51928.652 51928.652 1678.8143 1678.8143 1752000 -64991.925 -64991.925 -65056.989 -65056.989 251.80368 251.80368 51922.678 51922.678 3880.3362 3880.3362 Loop time of 11.0323 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.065 hours/ns, 90.643 timesteps/s, 181.285 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054987 | 0.054987 | 0.054987 | 0.0 | 0.50 Output | 3.0617e-05 | 3.0617e-05 | 3.0617e-05 | 0.0 | 0.00 Modify | 0.065862 | 0.065862 | 0.065862 | 0.0 | 0.60 Other | | 0.01456 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79347e+06 ave 2.79347e+06 max 2.79347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793470 Ave neighs/atom = 1396.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148343637001, Press = 37.4637784560367 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1752000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1752000 -64991.925 -64991.925 -65056.989 -65056.989 251.80368 251.80368 51922.678 51922.678 3880.3362 3880.3362 1753000 -64994.209 -64994.209 -65058.14 -65058.14 247.42206 247.42206 51927.643 51927.643 1966.7239 1966.7239 Loop time of 11.0266 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.690 timesteps/s, 181.380 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055921 | 0.055921 | 0.055921 | 0.0 | 0.51 Output | 4.7629e-05 | 4.7629e-05 | 4.7629e-05 | 0.0 | 0.00 Modify | 0.0664 | 0.0664 | 0.0664 | 0.0 | 0.60 Other | | 0.01503 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79328e+06 ave 2.79328e+06 max 2.79328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793280 Ave neighs/atom = 1396.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148522465932, Press = 36.5607952521496 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1753000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1753000 -64994.209 -64994.209 -65058.14 -65058.14 247.42206 247.42206 51927.643 51927.643 1966.7239 1966.7239 1754000 -64993.401 -64993.401 -65058.058 -65058.058 250.22919 250.22919 51896.58 51896.58 11635.039 11635.039 Loop time of 11.042 on 1 procs for 1000 steps with 2000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.563 timesteps/s, 181.126 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055088 | 0.055088 | 0.055088 | 0.0 | 0.50 Output | 3.0978e-05 | 3.0978e-05 | 3.0978e-05 | 0.0 | 0.00 Modify | 0.065848 | 0.065848 | 0.065848 | 0.0 | 0.60 Other | | 0.01431 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79317e+06 ave 2.79317e+06 max 2.79317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793172 Ave neighs/atom = 1396.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148371648202, Press = 35.7346420005113 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1754000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1754000 -64993.401 -64993.401 -65058.058 -65058.058 250.22919 250.22919 51896.58 51896.58 11635.039 11635.039 1755000 -64994.535 -64994.535 -65057.288 -65057.288 242.86247 242.86247 51860.003 51860.003 23398.156 23398.156 Loop time of 11.0659 on 1 procs for 1000 steps with 2000 atoms Performance: 7.808 ns/day, 3.074 hours/ns, 90.368 timesteps/s, 180.736 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055529 | 0.055529 | 0.055529 | 0.0 | 0.50 Output | 3.1619e-05 | 3.1619e-05 | 3.1619e-05 | 0.0 | 0.00 Modify | 0.065573 | 0.065573 | 0.065573 | 0.0 | 0.59 Other | | 0.0145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79482e+06 ave 2.79482e+06 max 2.79482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794818 Ave neighs/atom = 1397.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148323920984, Press = 36.5087120129387 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1755000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1755000 -64994.535 -64994.535 -65057.288 -65057.288 242.86247 242.86247 51860.003 51860.003 23398.156 23398.156 1756000 -64990.279 -64990.279 -65057.444 -65057.444 259.9336 259.9336 51916.623 51916.623 5682.4108 5682.4108 Loop time of 11.0239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.712 timesteps/s, 181.424 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055682 | 0.055682 | 0.055682 | 0.0 | 0.51 Output | 3.0767e-05 | 3.0767e-05 | 3.0767e-05 | 0.0 | 0.00 Modify | 0.066395 | 0.066395 | 0.066395 | 0.0 | 0.60 Other | | 0.01547 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79636e+06 ave 2.79636e+06 max 2.79636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796356 Ave neighs/atom = 1398.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148031394149, Press = 37.702863038304 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1756000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1756000 -64990.279 -64990.279 -65057.444 -65057.444 259.9336 259.9336 51916.623 51916.623 5682.4108 5682.4108 1757000 -64993.001 -64993.001 -65056.596 -65056.596 246.12044 246.12044 51924.226 51924.226 3402.2728 3402.2728 Loop time of 11.0126 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.805 timesteps/s, 181.609 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.878 | 10.878 | 10.878 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055621 | 0.055621 | 0.055621 | 0.0 | 0.51 Output | 3.1739e-05 | 3.1739e-05 | 3.1739e-05 | 0.0 | 0.00 Modify | 0.065248 | 0.065248 | 0.065248 | 0.0 | 0.59 Other | | 0.01417 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79384e+06 ave 2.79384e+06 max 2.79384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793844 Ave neighs/atom = 1396.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147944148712, Press = 38.1301702720274 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1757000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1757000 -64993.001 -64993.001 -65056.596 -65056.596 246.12044 246.12044 51924.226 51924.226 3402.2728 3402.2728 1758000 -64990.143 -64990.143 -65056.227 -65056.227 255.75391 255.75391 51940.959 51940.959 -1767.2966 -1767.2966 Loop time of 11.0139 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.795 timesteps/s, 181.589 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0548 | 0.0548 | 0.0548 | 0.0 | 0.50 Output | 3.2681e-05 | 3.2681e-05 | 3.2681e-05 | 0.0 | 0.00 Modify | 0.064888 | 0.064888 | 0.064888 | 0.0 | 0.59 Other | | 0.01424 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7934e+06 ave 2.7934e+06 max 2.7934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793398 Ave neighs/atom = 1396.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147818035218, Press = 37.3660821226757 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1758000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1758000 -64990.143 -64990.143 -65056.227 -65056.227 255.75391 255.75391 51940.959 51940.959 -1767.2966 -1767.2966 1759000 -64994.524 -64994.524 -65059.113 -65059.113 249.9673 249.9673 51953.336 51953.336 -6081.3188 -6081.3188 Loop time of 11.0827 on 1 procs for 1000 steps with 2000 atoms Performance: 7.796 ns/day, 3.079 hours/ns, 90.231 timesteps/s, 180.461 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055136 | 0.055136 | 0.055136 | 0.0 | 0.50 Output | 3.1509e-05 | 3.1509e-05 | 3.1509e-05 | 0.0 | 0.00 Modify | 0.06475 | 0.06475 | 0.06475 | 0.0 | 0.58 Other | | 0.01435 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79225e+06 ave 2.79225e+06 max 2.79225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792254 Ave neighs/atom = 1396.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147954934631, Press = 37.835891072493 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1759000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1759000 -64994.524 -64994.524 -65059.113 -65059.113 249.9673 249.9673 51953.336 51953.336 -6081.3188 -6081.3188 1760000 -64990.323 -64990.323 -65056.553 -65056.553 256.31744 256.31744 51966.378 51966.378 -9747.5377 -9747.5377 Loop time of 10.9808 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.068 timesteps/s, 182.137 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053932 | 0.053932 | 0.053932 | 0.0 | 0.49 Output | 4.1608e-05 | 4.1608e-05 | 4.1608e-05 | 0.0 | 0.00 Modify | 0.061779 | 0.061779 | 0.061779 | 0.0 | 0.56 Other | | 0.01207 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79186e+06 ave 2.79186e+06 max 2.79186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791862 Ave neighs/atom = 1395.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147969437968, Press = 36.7920748535398 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1760000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1760000 -64990.323 -64990.323 -65056.553 -65056.553 256.31744 256.31744 51966.378 51966.378 -9747.5377 -9747.5377 1761000 -64990.201 -64990.201 -65057.676 -65057.676 261.13671 261.13671 52049.202 52049.202 -35753.834 -35753.834 Loop time of 10.9877 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.011 timesteps/s, 182.022 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054569 | 0.054569 | 0.054569 | 0.0 | 0.50 Output | 3.3192e-05 | 3.3192e-05 | 3.3192e-05 | 0.0 | 0.00 Modify | 0.064485 | 0.064485 | 0.064485 | 0.0 | 0.59 Other | | 0.01344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79134e+06 ave 2.79134e+06 max 2.79134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791338 Ave neighs/atom = 1395.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148044818795, Press = 36.9602281766225 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1761000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1761000 -64990.201 -64990.201 -65057.676 -65057.676 261.13671 261.13671 52049.202 52049.202 -35753.834 -35753.834 1762000 -64990.527 -64990.527 -65055.949 -65055.949 253.19126 253.19126 51999.18 51999.18 -19951.708 -19951.708 Loop time of 11.0041 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.875 timesteps/s, 181.750 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054227 | 0.054227 | 0.054227 | 0.0 | 0.49 Output | 4.0445e-05 | 4.0445e-05 | 4.0445e-05 | 0.0 | 0.00 Modify | 0.064914 | 0.064914 | 0.064914 | 0.0 | 0.59 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16512 ave 16512 max 16512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78736e+06 ave 2.78736e+06 max 2.78736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2787362 Ave neighs/atom = 1393.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14781024637, Press = 36.4976023876396 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1762000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1762000 -64990.527 -64990.527 -65055.949 -65055.949 253.19126 253.19126 51999.18 51999.18 -19951.708 -19951.708 1763000 -64992.804 -64992.804 -65057.649 -65057.649 250.95759 250.95759 51972.907 51972.907 -12055.433 -12055.433 Loop time of 11.028 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.678 timesteps/s, 181.356 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053888 | 0.053888 | 0.053888 | 0.0 | 0.49 Output | 6.6114e-05 | 6.6114e-05 | 6.6114e-05 | 0.0 | 0.00 Modify | 0.064346 | 0.064346 | 0.064346 | 0.0 | 0.58 Other | | 0.01349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525 ave 16525 max 16525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78978e+06 ave 2.78978e+06 max 2.78978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789776 Ave neighs/atom = 1394.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147976648388, Press = 35.4069546275052 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1763000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1763000 -64992.804 -64992.804 -65057.649 -65057.649 250.95759 250.95759 51972.907 51972.907 -12055.433 -12055.433 1764000 -64992.872 -64992.872 -65058.866 -65058.866 255.4048 255.4048 51955.934 51955.934 -7070.5079 -7070.5079 Loop time of 11.0524 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.478 timesteps/s, 180.957 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055849 | 0.055849 | 0.055849 | 0.0 | 0.51 Output | 4.6086e-05 | 4.6086e-05 | 4.6086e-05 | 0.0 | 0.00 Modify | 0.063833 | 0.063833 | 0.063833 | 0.0 | 0.58 Other | | 0.01389 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79098e+06 ave 2.79098e+06 max 2.79098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790976 Ave neighs/atom = 1395.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147808385036, Press = 33.7947570623231 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1764000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1764000 -64992.872 -64992.872 -65058.866 -65058.866 255.4048 255.4048 51955.934 51955.934 -7070.5079 -7070.5079 1765000 -64993.95 -64993.95 -65058.571 -65058.571 250.09143 250.09143 51958.383 51958.383 -7638.5591 -7638.5591 Loop time of 11.044 on 1 procs for 1000 steps with 2000 atoms Performance: 7.823 ns/day, 3.068 hours/ns, 90.547 timesteps/s, 181.094 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.911 | 10.911 | 10.911 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054386 | 0.054386 | 0.054386 | 0.0 | 0.49 Output | 5.7297e-05 | 5.7297e-05 | 5.7297e-05 | 0.0 | 0.00 Modify | 0.064885 | 0.064885 | 0.064885 | 0.0 | 0.59 Other | | 0.01318 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79172e+06 ave 2.79172e+06 max 2.79172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791724 Ave neighs/atom = 1395.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148022002173, Press = 33.4245965053675 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1765000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1765000 -64993.95 -64993.95 -65058.571 -65058.571 250.09143 250.09143 51958.383 51958.383 -7638.5591 -7638.5591 1766000 -64994.634 -64994.634 -65059.844 -65059.844 252.36992 252.36992 51929.294 51929.294 1175.1191 1175.1191 Loop time of 11.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.666 timesteps/s, 181.331 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054296 | 0.054296 | 0.054296 | 0.0 | 0.49 Output | 2.8543e-05 | 2.8543e-05 | 2.8543e-05 | 0.0 | 0.00 Modify | 0.064767 | 0.064767 | 0.064767 | 0.0 | 0.59 Other | | 0.01327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79155e+06 ave 2.79155e+06 max 2.79155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791554 Ave neighs/atom = 1395.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147963738755, Press = 33.9777450942941 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1766000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1766000 -64994.634 -64994.634 -65059.844 -65059.844 252.36992 252.36992 51929.294 51929.294 1175.1191 1175.1191 1767000 -64993.439 -64993.439 -65056.203 -65056.203 242.90387 242.90387 51926.339 51926.339 2695.2213 2695.2213 Loop time of 11.0279 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.679 timesteps/s, 181.359 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054425 | 0.054425 | 0.054425 | 0.0 | 0.49 Output | 3.0727e-05 | 3.0727e-05 | 3.0727e-05 | 0.0 | 0.00 Modify | 0.064788 | 0.064788 | 0.064788 | 0.0 | 0.59 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7931e+06 ave 2.7931e+06 max 2.7931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793102 Ave neighs/atom = 1396.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147841668202, Press = 33.7063978343192 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1767000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1767000 -64993.439 -64993.439 -65056.203 -65056.203 242.90387 242.90387 51926.339 51926.339 2695.2213 2695.2213 1768000 -64996.064 -64996.064 -65060.498 -65060.498 249.3671 249.3671 51892.253 51892.253 12753.372 12753.372 Loop time of 11.0196 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.747 timesteps/s, 181.495 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054254 | 0.054254 | 0.054254 | 0.0 | 0.49 Output | 3.1229e-05 | 3.1229e-05 | 3.1229e-05 | 0.0 | 0.00 Modify | 0.064316 | 0.064316 | 0.064316 | 0.0 | 0.58 Other | | 0.01351 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79343e+06 ave 2.79343e+06 max 2.79343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793434 Ave neighs/atom = 1396.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148006629255, Press = 36.0930089707912 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1768000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1768000 -64996.064 -64996.064 -65060.498 -65060.498 249.3671 249.3671 51892.253 51892.253 12753.372 12753.372 1769000 -64989.174 -64989.174 -65055.215 -65055.215 255.58477 255.58477 51918.604 51918.604 5422.3021 5422.3021 Loop time of 11.0373 on 1 procs for 1000 steps with 2000 atoms Performance: 7.828 ns/day, 3.066 hours/ns, 90.602 timesteps/s, 181.204 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054752 | 0.054752 | 0.054752 | 0.0 | 0.50 Output | 3.0176e-05 | 3.0176e-05 | 3.0176e-05 | 0.0 | 0.00 Modify | 0.065106 | 0.065106 | 0.065106 | 0.0 | 0.59 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79479e+06 ave 2.79479e+06 max 2.79479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794792 Ave neighs/atom = 1397.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147891919696, Press = 36.662785369469 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1769000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1769000 -64989.174 -64989.174 -65055.215 -65055.215 255.58477 255.58477 51918.604 51918.604 5422.3021 5422.3021 1770000 -64989.458 -64989.458 -65056.093 -65056.093 257.88318 257.88318 51893.568 51893.568 13058.367 13058.367 Loop time of 11.0413 on 1 procs for 1000 steps with 2000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.569 timesteps/s, 181.137 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054897 | 0.054897 | 0.054897 | 0.0 | 0.50 Output | 4.5405e-05 | 4.5405e-05 | 4.5405e-05 | 0.0 | 0.00 Modify | 0.065412 | 0.065412 | 0.065412 | 0.0 | 0.59 Other | | 0.0139 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79372e+06 ave 2.79372e+06 max 2.79372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793724 Ave neighs/atom = 1396.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147984185478, Press = 37.6440687485855 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1770000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1770000 -64989.458 -64989.458 -65056.093 -65056.093 257.88318 257.88318 51893.568 51893.568 13058.367 13058.367 1771000 -64990.857 -64990.857 -65056.191 -65056.191 252.84683 252.84683 51906.082 51906.082 9351.1911 9351.1911 Loop time of 11.0343 on 1 procs for 1000 steps with 2000 atoms Performance: 7.830 ns/day, 3.065 hours/ns, 90.626 timesteps/s, 181.253 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054167 | 0.054167 | 0.054167 | 0.0 | 0.49 Output | 3.2711e-05 | 3.2711e-05 | 3.2711e-05 | 0.0 | 0.00 Modify | 0.064721 | 0.064721 | 0.064721 | 0.0 | 0.59 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79495e+06 ave 2.79495e+06 max 2.79495e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794948 Ave neighs/atom = 1397.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147888807605, Press = 39.8728601694556 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1771000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1771000 -64990.857 -64990.857 -65056.191 -65056.191 252.84683 252.84683 51906.082 51906.082 9351.1911 9351.1911 1772000 -64990.602 -64990.602 -65057.692 -65057.692 259.64349 259.64349 51924.875 51924.875 3033.9788 3033.9788 Loop time of 11.0328 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.639 timesteps/s, 181.277 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054524 | 0.054524 | 0.054524 | 0.0 | 0.49 Output | 2.9896e-05 | 2.9896e-05 | 2.9896e-05 | 0.0 | 0.00 Modify | 0.06478 | 0.06478 | 0.06478 | 0.0 | 0.59 Other | | 0.0135 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79415e+06 ave 2.79415e+06 max 2.79415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794150 Ave neighs/atom = 1397.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147838219024, Press = 40.82201038392 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1772000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1772000 -64990.602 -64990.602 -65057.692 -65057.692 259.64349 259.64349 51924.875 51924.875 3033.9788 3033.9788 1773000 -64990.599 -64990.599 -65055.941 -65055.941 252.88124 252.88124 51933.926 51933.926 566.1404 566.1404 Loop time of 11.0352 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.065 hours/ns, 90.619 timesteps/s, 181.238 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054331 | 0.054331 | 0.054331 | 0.0 | 0.49 Output | 0.00010972 | 0.00010972 | 0.00010972 | 0.0 | 0.00 Modify | 0.064801 | 0.064801 | 0.064801 | 0.0 | 0.59 Other | | 0.01338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79318e+06 ave 2.79318e+06 max 2.79318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793182 Ave neighs/atom = 1396.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147881076632, Press = 41.9561737658011 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1773000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1773000 -64990.599 -64990.599 -65055.941 -65055.941 252.88124 252.88124 51933.926 51933.926 566.1404 566.1404 1774000 -64993.095 -64993.095 -65057.386 -65057.386 248.80965 248.80965 51936.761 51936.761 -549.76833 -549.76833 Loop time of 11.0385 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.592 timesteps/s, 181.183 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.905 | 10.905 | 10.905 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054682 | 0.054682 | 0.054682 | 0.0 | 0.50 Output | 6.5573e-05 | 6.5573e-05 | 6.5573e-05 | 0.0 | 0.00 Modify | 0.065351 | 0.065351 | 0.065351 | 0.0 | 0.59 Other | | 0.01352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79302e+06 ave 2.79302e+06 max 2.79302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793016 Ave neighs/atom = 1396.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147722401082, Press = 40.3081340888776 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1774000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1774000 -64993.095 -64993.095 -65057.386 -65057.386 248.80965 248.80965 51936.761 51936.761 -549.76833 -549.76833 1775000 -64992.753 -64992.753 -65056.433 -65056.433 246.44519 246.44519 51975.214 51975.214 -12494.455 -12494.455 Loop time of 10.9995 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.913 timesteps/s, 181.826 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05428 | 0.05428 | 0.05428 | 0.0 | 0.49 Output | 6.6895e-05 | 6.6895e-05 | 6.6895e-05 | 0.0 | 0.00 Modify | 0.064637 | 0.064637 | 0.064637 | 0.0 | 0.59 Other | | 0.01326 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79272e+06 ave 2.79272e+06 max 2.79272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792720 Ave neighs/atom = 1396.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147870528659, Press = 39.839399307837 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1775000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1775000 -64992.753 -64992.753 -65056.433 -65056.433 246.44519 246.44519 51975.214 51975.214 -12494.455 -12494.455 1776000 -64992.441 -64992.441 -65056.234 -65056.234 246.88463 246.88463 51995.556 51995.556 -18684.464 -18684.464 Loop time of 11.0189 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.753 timesteps/s, 181.506 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054723 | 0.054723 | 0.054723 | 0.0 | 0.50 Output | 3.1409e-05 | 3.1409e-05 | 3.1409e-05 | 0.0 | 0.00 Modify | 0.064281 | 0.064281 | 0.064281 | 0.0 | 0.58 Other | | 0.01325 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79123e+06 ave 2.79123e+06 max 2.79123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791234 Ave neighs/atom = 1395.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147865436861, Press = 37.0671570857716 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1776000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1776000 -64992.441 -64992.441 -65056.234 -65056.234 246.88463 246.88463 51995.556 51995.556 -18684.464 -18684.464 1777000 -64995.3 -64995.3 -65059.229 -65059.229 247.4152 247.4152 52007.695 52007.695 -23079.335 -23079.335 Loop time of 11.031 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.654 timesteps/s, 181.308 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054309 | 0.054309 | 0.054309 | 0.0 | 0.49 Output | 3.0918e-05 | 3.0918e-05 | 3.0918e-05 | 0.0 | 0.00 Modify | 0.064944 | 0.064944 | 0.064944 | 0.0 | 0.59 Other | | 0.01346 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78993e+06 ave 2.78993e+06 max 2.78993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789934 Ave neighs/atom = 1394.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147514162178, Press = 34.1443924137977 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1777000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1777000 -64995.3 -64995.3 -65059.229 -65059.229 247.4152 247.4152 52007.695 52007.695 -23079.335 -23079.335 1778000 -64994.71 -64994.71 -65058.246 -65058.246 245.89387 245.89387 51970.832 51970.832 -11333.295 -11333.295 Loop time of 11.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.587 timesteps/s, 181.173 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054045 | 0.054045 | 0.054045 | 0.0 | 0.49 Output | 3.0016e-05 | 3.0016e-05 | 3.0016e-05 | 0.0 | 0.00 Modify | 0.064769 | 0.064769 | 0.064769 | 0.0 | 0.59 Other | | 0.0135 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16520 ave 16520 max 16520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78931e+06 ave 2.78931e+06 max 2.78931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789310 Ave neighs/atom = 1394.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147355415148, Press = 34.235875272751 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1778000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1778000 -64994.71 -64994.71 -65058.246 -65058.246 245.89387 245.89387 51970.832 51970.832 -11333.295 -11333.295 1779000 -64991.006 -64991.006 -65057.297 -65057.297 256.55101 256.55101 51981.514 51981.514 -14770.846 -14770.846 Loop time of 11.023 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.720 timesteps/s, 181.439 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054112 | 0.054112 | 0.054112 | 0.0 | 0.49 Output | 2.8724e-05 | 2.8724e-05 | 2.8724e-05 | 0.0 | 0.00 Modify | 0.064538 | 0.064538 | 0.064538 | 0.0 | 0.59 Other | | 0.01334 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79083e+06 ave 2.79083e+06 max 2.79083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790832 Ave neighs/atom = 1395.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147150373438, Press = 34.6982781259329 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1779000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1779000 -64991.006 -64991.006 -65057.297 -65057.297 256.55101 256.55101 51981.514 51981.514 -14770.846 -14770.846 1780000 -64990.675 -64990.675 -65057.188 -65057.188 257.41419 257.41419 51949.436 51949.436 -4709.1429 -4709.1429 Loop time of 11.0145 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.790 timesteps/s, 181.579 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054615 | 0.054615 | 0.054615 | 0.0 | 0.50 Output | 7.1423e-05 | 7.1423e-05 | 7.1423e-05 | 0.0 | 0.00 Modify | 0.064761 | 0.064761 | 0.064761 | 0.0 | 0.59 Other | | 0.01333 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79049e+06 ave 2.79049e+06 max 2.79049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790488 Ave neighs/atom = 1395.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146858444319, Press = 35.0464478651014 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1780000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1780000 -64990.675 -64990.675 -65057.188 -65057.188 257.41419 257.41419 51949.436 51949.436 -4709.1429 -4709.1429 1781000 -64993.375 -64993.375 -65058.896 -65058.896 253.57488 253.57488 51921.871 51921.871 3835.0198 3835.0198 Loop time of 11.0296 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.665 timesteps/s, 181.330 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054513 | 0.054513 | 0.054513 | 0.0 | 0.49 Output | 3.7841e-05 | 3.7841e-05 | 3.7841e-05 | 0.0 | 0.00 Modify | 0.064777 | 0.064777 | 0.064777 | 0.0 | 0.59 Other | | 0.01357 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79194e+06 ave 2.79194e+06 max 2.79194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791942 Ave neighs/atom = 1395.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146631822163, Press = 34.3301487166893 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1781000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1781000 -64993.375 -64993.375 -65058.896 -65058.896 253.57488 253.57488 51921.871 51921.871 3835.0198 3835.0198 1782000 -64992.072 -64992.072 -65057.856 -65057.856 254.59457 254.59457 51920.059 51920.059 4657.5629 4657.5629 Loop time of 11.0236 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.715 timesteps/s, 181.430 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054383 | 0.054383 | 0.054383 | 0.0 | 0.49 Output | 2.9816e-05 | 2.9816e-05 | 2.9816e-05 | 0.0 | 0.00 Modify | 0.064008 | 0.064008 | 0.064008 | 0.0 | 0.58 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79355e+06 ave 2.79355e+06 max 2.79355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793550 Ave neighs/atom = 1396.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146777564752, Press = 34.5287267369432 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1782000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1782000 -64992.072 -64992.072 -65057.856 -65057.856 254.59457 254.59457 51920.059 51920.059 4657.5629 4657.5629 1783000 -64993.452 -64993.452 -65058.565 -65058.565 251.99383 251.99383 51904.835 51904.835 9186.4539 9186.4539 Loop time of 11.0358 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.614 timesteps/s, 181.228 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054353 | 0.054353 | 0.054353 | 0.0 | 0.49 Output | 3.3352e-05 | 3.3352e-05 | 3.3352e-05 | 0.0 | 0.00 Modify | 0.064367 | 0.064367 | 0.064367 | 0.0 | 0.58 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79361e+06 ave 2.79361e+06 max 2.79361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793606 Ave neighs/atom = 1396.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146624645604, Press = 35.0476073253893 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1783000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1783000 -64993.452 -64993.452 -65058.565 -65058.565 251.99383 251.99383 51904.835 51904.835 9186.4539 9186.4539 1784000 -64991.204 -64991.204 -65056.366 -65056.366 252.18338 252.18338 51875.607 51875.607 18557.233 18557.233 Loop time of 11.0255 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.699 timesteps/s, 181.397 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054202 | 0.054202 | 0.054202 | 0.0 | 0.49 Output | 2.9526e-05 | 2.9526e-05 | 2.9526e-05 | 0.0 | 0.00 Modify | 0.065036 | 0.065036 | 0.065036 | 0.0 | 0.59 Other | | 0.01327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79403e+06 ave 2.79403e+06 max 2.79403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794030 Ave neighs/atom = 1397.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146959475776, Press = 35.7122170184388 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1784000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1784000 -64991.204 -64991.204 -65056.366 -65056.366 252.18338 252.18338 51875.607 51875.607 18557.233 18557.233 1785000 -64991.099 -64991.099 -65056.391 -65056.391 252.68742 252.68742 51837.181 51837.181 30681.82 30681.82 Loop time of 11.0223 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.725 timesteps/s, 181.450 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054428 | 0.054428 | 0.054428 | 0.0 | 0.49 Output | 3.0126e-05 | 3.0126e-05 | 3.0126e-05 | 0.0 | 0.00 Modify | 0.064499 | 0.064499 | 0.064499 | 0.0 | 0.59 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79575e+06 ave 2.79575e+06 max 2.79575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795750 Ave neighs/atom = 1397.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146859106407, Press = 35.9505846629889 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1785000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1785000 -64991.099 -64991.099 -65056.391 -65056.391 252.68742 252.68742 51837.181 51837.181 30681.82 30681.82 1786000 -64993.753 -64993.753 -65058.591 -65058.591 250.93074 250.93074 51871.34 51871.34 19709.893 19709.893 Loop time of 11.0173 on 1 procs for 1000 steps with 2000 atoms Performance: 7.842 ns/day, 3.060 hours/ns, 90.766 timesteps/s, 181.532 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054802 | 0.054802 | 0.054802 | 0.0 | 0.50 Output | 4.5605e-05 | 4.5605e-05 | 4.5605e-05 | 0.0 | 0.00 Modify | 0.06415 | 0.06415 | 0.06415 | 0.0 | 0.58 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16585 ave 16585 max 16585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79755e+06 ave 2.79755e+06 max 2.79755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2797552 Ave neighs/atom = 1398.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146433457582, Press = 35.6924526434039 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1786000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1786000 -64993.753 -64993.753 -65058.591 -65058.591 250.93074 250.93074 51871.34 51871.34 19709.893 19709.893 1787000 -64993.75 -64993.75 -65056.226 -65056.226 241.78663 241.78663 51915.586 51915.586 6062.5378 6062.5378 Loop time of 11.0018 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.894 timesteps/s, 181.788 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054384 | 0.054384 | 0.054384 | 0.0 | 0.49 Output | 3.1458e-05 | 3.1458e-05 | 3.1458e-05 | 0.0 | 0.00 Modify | 0.063784 | 0.063784 | 0.063784 | 0.0 | 0.58 Other | | 0.01314 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79585e+06 ave 2.79585e+06 max 2.79585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795850 Ave neighs/atom = 1397.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14624343873, Press = 36.6430669092482 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1787000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1787000 -64993.75 -64993.75 -65056.226 -65056.226 241.78663 241.78663 51915.586 51915.586 6062.5378 6062.5378 1788000 -64992.688 -64992.688 -65058.007 -65058.007 252.78912 252.78912 51918.353 51918.353 4985.2804 4985.2804 Loop time of 10.9984 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.922 timesteps/s, 181.845 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05409 | 0.05409 | 0.05409 | 0.0 | 0.49 Output | 3.208e-05 | 3.208e-05 | 3.208e-05 | 0.0 | 0.00 Modify | 0.064173 | 0.064173 | 0.064173 | 0.0 | 0.58 Other | | 0.01325 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79376e+06 ave 2.79376e+06 max 2.79376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793764 Ave neighs/atom = 1396.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14633787885, Press = 36.6876529239287 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1788000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1788000 -64992.688 -64992.688 -65058.007 -65058.007 252.78912 252.78912 51918.353 51918.353 4985.2804 4985.2804 1789000 -64990.584 -64990.584 -65057.417 -65057.417 258.65151 258.65151 51939.624 51939.624 -1838.0811 -1838.0811 Loop time of 11.009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.835 timesteps/s, 181.670 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054594 | 0.054594 | 0.054594 | 0.0 | 0.50 Output | 3.0157e-05 | 3.0157e-05 | 3.0157e-05 | 0.0 | 0.00 Modify | 0.064035 | 0.064035 | 0.064035 | 0.0 | 0.58 Other | | 0.01327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79366e+06 ave 2.79366e+06 max 2.79366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793664 Ave neighs/atom = 1396.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14637265818, Press = 37.6800170821781 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1789000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1789000 -64990.584 -64990.584 -65057.417 -65057.417 258.65151 258.65151 51939.624 51939.624 -1838.0811 -1838.0811 1790000 -64990.127 -64990.127 -65055.933 -65055.933 254.67768 254.67768 51957.894 51957.894 -7164.8161 -7164.8161 Loop time of 11.0166 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.772 timesteps/s, 181.545 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054239 | 0.054239 | 0.054239 | 0.0 | 0.49 Output | 3.0768e-05 | 3.0768e-05 | 3.0768e-05 | 0.0 | 0.00 Modify | 0.064218 | 0.064218 | 0.064218 | 0.0 | 0.58 Other | | 0.01332 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79248e+06 ave 2.79248e+06 max 2.79248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792482 Ave neighs/atom = 1396.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14636598315, Press = 36.5623805623864 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1790000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1790000 -64990.127 -64990.127 -65055.933 -65055.933 254.67768 254.67768 51957.894 51957.894 -7164.8161 -7164.8161 1791000 -64992.509 -64992.509 -65056.785 -65056.785 248.75709 248.75709 51969.865 51969.865 -10996.734 -10996.734 Loop time of 11.014 on 1 procs for 1000 steps with 2000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.793 timesteps/s, 181.587 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054742 | 0.054742 | 0.054742 | 0.0 | 0.50 Output | 2.9796e-05 | 2.9796e-05 | 2.9796e-05 | 0.0 | 0.00 Modify | 0.064169 | 0.064169 | 0.064169 | 0.0 | 0.58 Other | | 0.01355 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79166e+06 ave 2.79166e+06 max 2.79166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791658 Ave neighs/atom = 1395.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146626913383, Press = 36.5393083607815 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1791000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1791000 -64992.509 -64992.509 -65056.785 -65056.785 248.75709 248.75709 51969.865 51969.865 -10996.734 -10996.734 1792000 -64990.489 -64990.489 -65057.328 -65057.328 258.67207 258.67207 51971.726 51971.726 -11686.515 -11686.515 Loop time of 11.0074 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.848 timesteps/s, 181.696 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05414 | 0.05414 | 0.05414 | 0.0 | 0.49 Output | 3.0427e-05 | 3.0427e-05 | 3.0427e-05 | 0.0 | 0.00 Modify | 0.064269 | 0.064269 | 0.064269 | 0.0 | 0.58 Other | | 0.01331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79096e+06 ave 2.79096e+06 max 2.79096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790960 Ave neighs/atom = 1395.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146458715006, Press = 35.1971723485986 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1792000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1792000 -64990.489 -64990.489 -65057.328 -65057.328 258.67207 258.67207 51971.726 51971.726 -11686.515 -11686.515 1793000 -64992.019 -64992.019 -65056.963 -65056.963 251.3411 251.3411 51959.294 51959.294 -7561.2014 -7561.2014 Loop time of 11.0366 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.608 timesteps/s, 181.216 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054533 | 0.054533 | 0.054533 | 0.0 | 0.49 Output | 3.0237e-05 | 3.0237e-05 | 3.0237e-05 | 0.0 | 0.00 Modify | 0.064897 | 0.064897 | 0.064897 | 0.0 | 0.59 Other | | 0.01348 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79091e+06 ave 2.79091e+06 max 2.79091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790908 Ave neighs/atom = 1395.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146524282909, Press = 36.5050250379355 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1793000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1793000 -64992.019 -64992.019 -65056.963 -65056.963 251.3411 251.3411 51959.294 51959.294 -7561.2014 -7561.2014 1794000 -64993.866 -64993.866 -65058.18 -65058.18 248.90177 248.90177 51980.594 51980.594 -14618.796 -14618.796 Loop time of 11.0042 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.875 timesteps/s, 181.749 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054235 | 0.054235 | 0.054235 | 0.0 | 0.49 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 Modify | 0.063945 | 0.063945 | 0.063945 | 0.0 | 0.58 Other | | 0.01323 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79151e+06 ave 2.79151e+06 max 2.79151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791506 Ave neighs/atom = 1395.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146584433396, Press = 36.009673946735 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1794000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1794000 -64993.866 -64993.866 -65058.18 -65058.18 248.90177 248.90177 51980.594 51980.594 -14618.796 -14618.796 1795000 -64992.037 -64992.037 -65057.47 -65057.47 253.2311 253.2311 51959.156 51959.156 -7705.0265 -7705.0265 Loop time of 11.0222 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.726 timesteps/s, 181.451 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054251 | 0.054251 | 0.054251 | 0.0 | 0.49 Output | 3.1098e-05 | 3.1098e-05 | 3.1098e-05 | 0.0 | 0.00 Modify | 0.064169 | 0.064169 | 0.064169 | 0.0 | 0.58 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79059e+06 ave 2.79059e+06 max 2.79059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790586 Ave neighs/atom = 1395.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146532046935, Press = 34.1187005562692 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1795000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1795000 -64992.037 -64992.037 -65057.47 -65057.47 253.2311 253.2311 51959.156 51959.156 -7705.0265 -7705.0265 1796000 -64991.183 -64991.183 -65056.483 -65056.483 252.71935 252.71935 51936.547 51936.547 -517.27133 -517.27133 Loop time of 11.0334 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.634 timesteps/s, 181.268 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054154 | 0.054154 | 0.054154 | 0.0 | 0.49 Output | 3.0236e-05 | 3.0236e-05 | 3.0236e-05 | 0.0 | 0.00 Modify | 0.064187 | 0.064187 | 0.064187 | 0.0 | 0.58 Other | | 0.01323 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79138e+06 ave 2.79138e+06 max 2.79138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791378 Ave neighs/atom = 1395.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14681915889, Press = 33.6586103937782 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1796000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1796000 -64991.183 -64991.183 -65056.483 -65056.483 252.71935 252.71935 51936.547 51936.547 -517.27133 -517.27133 1797000 -64992.8 -64992.8 -65059.572 -65059.572 258.41495 258.41495 51908.925 51908.925 7717.4977 7717.4977 Loop time of 11.0478 on 1 procs for 1000 steps with 2000 atoms Performance: 7.821 ns/day, 3.069 hours/ns, 90.515 timesteps/s, 181.031 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054649 | 0.054649 | 0.054649 | 0.0 | 0.49 Output | 8.3125e-05 | 8.3125e-05 | 8.3125e-05 | 0.0 | 0.00 Modify | 0.065638 | 0.065638 | 0.065638 | 0.0 | 0.59 Other | | 0.0136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79257e+06 ave 2.79257e+06 max 2.79257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792568 Ave neighs/atom = 1396.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146927917305, Press = 35.4007253908219 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1797000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1797000 -64992.8 -64992.8 -65059.572 -65059.572 258.41495 258.41495 51908.925 51908.925 7717.4977 7717.4977 1798000 -64994.144 -64994.144 -65059.259 -65059.259 252.00273 252.00273 51926.185 51926.185 2400.0093 2400.0093 Loop time of 11.0085 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.839 timesteps/s, 181.679 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05451 | 0.05451 | 0.05451 | 0.0 | 0.50 Output | 3.203e-05 | 3.203e-05 | 3.203e-05 | 0.0 | 0.00 Modify | 0.064411 | 0.064411 | 0.064411 | 0.0 | 0.59 Other | | 0.01331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79388e+06 ave 2.79388e+06 max 2.79388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793882 Ave neighs/atom = 1396.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146948323524, Press = 34.2634644821348 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1798000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1798000 -64994.144 -64994.144 -65059.259 -65059.259 252.00273 252.00273 51926.185 51926.185 2400.0093 2400.0093 1799000 -64992.43 -64992.43 -65057.224 -65057.224 250.75674 250.75674 51918.515 51918.515 5137.3894 5137.3894 Loop time of 11.0322 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.065 hours/ns, 90.643 timesteps/s, 181.287 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054801 | 0.054801 | 0.054801 | 0.0 | 0.50 Output | 3.0116e-05 | 3.0116e-05 | 3.0116e-05 | 0.0 | 0.00 Modify | 0.064537 | 0.064537 | 0.064537 | 0.0 | 0.58 Other | | 0.01339 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7932e+06 ave 2.7932e+06 max 2.7932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793204 Ave neighs/atom = 1396.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146861280624, Press = 32.1431056660656 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1799000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1799000 -64992.43 -64992.43 -65057.224 -65057.224 250.75674 250.75674 51918.515 51918.515 5137.3894 5137.3894 1800000 -64990.29 -64990.29 -65056.069 -65056.069 254.57273 254.57273 51912.986 51912.986 6871.1425 6871.1425 Loop time of 11.0162 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.776 timesteps/s, 181.551 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054014 | 0.054014 | 0.054014 | 0.0 | 0.49 Output | 3.0908e-05 | 3.0908e-05 | 3.0908e-05 | 0.0 | 0.00 Modify | 0.063782 | 0.063782 | 0.063782 | 0.0 | 0.58 Other | | 0.01321 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79361e+06 ave 2.79361e+06 max 2.79361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793606 Ave neighs/atom = 1396.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146560339267, Press = 33.0564536059536 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1800000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1800000 -64990.29 -64990.29 -65056.069 -65056.069 254.57273 254.57273 51912.986 51912.986 6871.1425 6871.1425 1801000 -64989.539 -64989.539 -65057.541 -65057.541 263.17513 263.17513 51882.657 51882.657 16430.039 16430.039 Loop time of 11.0428 on 1 procs for 1000 steps with 2000 atoms Performance: 7.824 ns/day, 3.067 hours/ns, 90.557 timesteps/s, 181.114 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.91 | 10.91 | 10.91 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05466 | 0.05466 | 0.05466 | 0.0 | 0.49 Output | 2.9675e-05 | 2.9675e-05 | 2.9675e-05 | 0.0 | 0.00 Modify | 0.06481 | 0.06481 | 0.06481 | 0.0 | 0.59 Other | | 0.0134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79398e+06 ave 2.79398e+06 max 2.79398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793978 Ave neighs/atom = 1396.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146657101459, Press = 34.035257640767 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1801000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1801000 -64989.539 -64989.539 -65057.541 -65057.541 263.17513 263.17513 51882.657 51882.657 16430.039 16430.039 1802000 -64991.793 -64991.793 -65056.943 -65056.943 252.13917 252.13917 51904.39 51904.39 9655.0205 9655.0205 Loop time of 11.019 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.753 timesteps/s, 181.505 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054001 | 0.054001 | 0.054001 | 0.0 | 0.49 Output | 3.0106e-05 | 3.0106e-05 | 3.0106e-05 | 0.0 | 0.00 Modify | 0.063913 | 0.063913 | 0.063913 | 0.0 | 0.58 Other | | 0.01385 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16570 ave 16570 max 16570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79538e+06 ave 2.79538e+06 max 2.79538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795378 Ave neighs/atom = 1397.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146415013765, Press = 36.6923961592831 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1802000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1802000 -64991.793 -64991.793 -65056.943 -65056.943 252.13917 252.13917 51904.39 51904.39 9655.0205 9655.0205 1803000 -64992.603 -64992.603 -65056.639 -65056.639 247.82685 247.82685 51907.354 51907.354 8642.7103 8642.7103 Loop time of 10.984 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.041 timesteps/s, 182.083 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054352 | 0.054352 | 0.054352 | 0.0 | 0.49 Output | 2.9255e-05 | 2.9255e-05 | 2.9255e-05 | 0.0 | 0.00 Modify | 0.063633 | 0.063633 | 0.063633 | 0.0 | 0.58 Other | | 0.01334 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7942e+06 ave 2.7942e+06 max 2.7942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794204 Ave neighs/atom = 1397.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146403151651, Press = 36.5047055753881 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1803000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1803000 -64992.603 -64992.603 -65056.639 -65056.639 247.82685 247.82685 51907.354 51907.354 8642.7103 8642.7103 1804000 -64994.444 -64994.444 -65057.287 -65057.287 243.20807 243.20807 51938.248 51938.248 -1026.4685 -1026.4685 Loop time of 10.9952 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.949 timesteps/s, 181.898 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054289 | 0.054289 | 0.054289 | 0.0 | 0.49 Output | 3.1469e-05 | 3.1469e-05 | 3.1469e-05 | 0.0 | 0.00 Modify | 0.063916 | 0.063916 | 0.063916 | 0.0 | 0.58 Other | | 0.01321 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79414e+06 ave 2.79414e+06 max 2.79414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794140 Ave neighs/atom = 1397.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146006813162, Press = 36.9979449876336 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1804000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1804000 -64994.444 -64994.444 -65057.287 -65057.287 243.20807 243.20807 51938.248 51938.248 -1026.4685 -1026.4685 1805000 -64991.585 -64991.585 -65058.097 -65058.097 257.40893 257.40893 51949.86 51949.86 -4815.4671 -4815.4671 Loop time of 10.9938 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.960 timesteps/s, 181.920 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054121 | 0.054121 | 0.054121 | 0.0 | 0.49 Output | 3.0748e-05 | 3.0748e-05 | 3.0748e-05 | 0.0 | 0.00 Modify | 0.063678 | 0.063678 | 0.063678 | 0.0 | 0.58 Other | | 0.01326 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79262e+06 ave 2.79262e+06 max 2.79262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792624 Ave neighs/atom = 1396.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145809969869, Press = 37.4899864893351 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1805000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1805000 -64991.585 -64991.585 -65058.097 -65058.097 257.40893 257.40893 51949.86 51949.86 -4815.4671 -4815.4671 1806000 -64989.712 -64989.712 -65057.179 -65057.179 261.10276 261.10276 51959.195 51959.195 -7596.0775 -7596.0775 Loop time of 10.9923 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.973 timesteps/s, 181.946 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054208 | 0.054208 | 0.054208 | 0.0 | 0.49 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.064156 | 0.064156 | 0.064156 | 0.0 | 0.58 Other | | 0.01323 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79232e+06 ave 2.79232e+06 max 2.79232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792322 Ave neighs/atom = 1396.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145795365955, Press = 36.6793322376233 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1806000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1806000 -64989.712 -64989.712 -65057.179 -65057.179 261.10276 261.10276 51959.195 51959.195 -7596.0775 -7596.0775 1807000 -64991.908 -64991.908 -65056.738 -65056.738 250.89876 250.89876 51992.826 51992.826 -18226.128 -18226.128 Loop time of 10.9892 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.999 timesteps/s, 181.997 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054267 | 0.054267 | 0.054267 | 0.0 | 0.49 Output | 4.6717e-05 | 4.6717e-05 | 4.6717e-05 | 0.0 | 0.00 Modify | 0.063994 | 0.063994 | 0.063994 | 0.0 | 0.58 Other | | 0.01323 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7915e+06 ave 2.7915e+06 max 2.7915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791502 Ave neighs/atom = 1395.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145950658345, Press = 37.4557493813723 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1807000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1807000 -64991.908 -64991.908 -65056.738 -65056.738 250.89876 250.89876 51992.826 51992.826 -18226.128 -18226.128 1808000 -64990.603 -64990.603 -65055.637 -65055.637 251.68861 251.68861 51979.141 51979.141 -13696.433 -13696.433 Loop time of 10.9841 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.041 timesteps/s, 182.082 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053998 | 0.053998 | 0.053998 | 0.0 | 0.49 Output | 2.9976e-05 | 2.9976e-05 | 2.9976e-05 | 0.0 | 0.00 Modify | 0.064001 | 0.064001 | 0.064001 | 0.0 | 0.58 Other | | 0.01327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79014e+06 ave 2.79014e+06 max 2.79014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790142 Ave neighs/atom = 1395.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146035859944, Press = 35.4424638210689 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1808000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1808000 -64990.603 -64990.603 -65055.637 -65055.637 251.68861 251.68861 51979.141 51979.141 -13696.433 -13696.433 1809000 -64993.529 -64993.529 -65059.84 -65059.84 256.63168 256.63168 51943.048 51943.048 -3053.5007 -3053.5007 Loop time of 10.9758 on 1 procs for 1000 steps with 2000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.110 timesteps/s, 182.220 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054204 | 0.054204 | 0.054204 | 0.0 | 0.49 Output | 2.9967e-05 | 2.9967e-05 | 2.9967e-05 | 0.0 | 0.00 Modify | 0.063984 | 0.063984 | 0.063984 | 0.0 | 0.58 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79085e+06 ave 2.79085e+06 max 2.79085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790852 Ave neighs/atom = 1395.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146132009681, Press = 34.6929458404601 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1809000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1809000 -64993.529 -64993.529 -65059.84 -65059.84 256.63168 256.63168 51943.048 51943.048 -3053.5007 -3053.5007 1810000 -64990.406 -64990.406 -65056.847 -65056.847 257.13581 257.13581 51964.434 51964.434 -9382.2991 -9382.2991 Loop time of 10.9985 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.921 timesteps/s, 181.843 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054126 | 0.054126 | 0.054126 | 0.0 | 0.49 Output | 2.9124e-05 | 2.9124e-05 | 2.9124e-05 | 0.0 | 0.00 Modify | 0.064199 | 0.064199 | 0.064199 | 0.0 | 0.58 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79243e+06 ave 2.79243e+06 max 2.79243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792430 Ave neighs/atom = 1396.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146362830374, Press = 35.2918144886768 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1810000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1810000 -64990.406 -64990.406 -65056.847 -65056.847 257.13581 257.13581 51964.434 51964.434 -9382.2991 -9382.2991 1811000 -64990.98 -64990.98 -65058.014 -65058.014 259.43236 259.43236 51935.253 51935.253 -282.47258 -282.47258 Loop time of 10.9858 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.027 timesteps/s, 182.053 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054097 | 0.054097 | 0.054097 | 0.0 | 0.49 Output | 3.186e-05 | 3.186e-05 | 3.186e-05 | 0.0 | 0.00 Modify | 0.063851 | 0.063851 | 0.063851 | 0.0 | 0.58 Other | | 0.01318 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79159e+06 ave 2.79159e+06 max 2.79159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791594 Ave neighs/atom = 1395.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146598594813, Press = 33.9477948814679 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1811000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1811000 -64990.98 -64990.98 -65058.014 -65058.014 259.43236 259.43236 51935.253 51935.253 -282.47258 -282.47258 1812000 -64991.426 -64991.426 -65057.779 -65057.779 256.79192 256.79192 51921.784 51921.784 4081.3672 4081.3672 Loop time of 11.0179 on 1 procs for 1000 steps with 2000 atoms Performance: 7.842 ns/day, 3.061 hours/ns, 90.762 timesteps/s, 181.523 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054134 | 0.054134 | 0.054134 | 0.0 | 0.49 Output | 3.1048e-05 | 3.1048e-05 | 3.1048e-05 | 0.0 | 0.00 Modify | 0.064896 | 0.064896 | 0.064896 | 0.0 | 0.59 Other | | 0.01348 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792800 Ave neighs/atom = 1396.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146698071935, Press = 33.706932040603 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1812000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1812000 -64991.426 -64991.426 -65057.779 -65057.779 256.79192 256.79192 51921.784 51921.784 4081.3672 4081.3672 1813000 -64990.607 -64990.607 -65057.891 -65057.891 260.39461 260.39461 51904.841 51904.841 9338.9956 9338.9956 Loop time of 10.9737 on 1 procs for 1000 steps with 2000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.127 timesteps/s, 182.255 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054224 | 0.054224 | 0.054224 | 0.0 | 0.49 Output | 3.0817e-05 | 3.0817e-05 | 3.0817e-05 | 0.0 | 0.00 Modify | 0.06371 | 0.06371 | 0.06371 | 0.0 | 0.58 Other | | 0.01315 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79343e+06 ave 2.79343e+06 max 2.79343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793428 Ave neighs/atom = 1396.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146801901179, Press = 34.6964656558351 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1813000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1813000 -64990.607 -64990.607 -65057.891 -65057.891 260.39461 260.39461 51904.841 51904.841 9338.9956 9338.9956 1814000 -64990.745 -64990.745 -65056.819 -65056.819 255.71281 255.71281 51882.134 51882.134 16578.773 16578.773 Loop time of 10.9824 on 1 procs for 1000 steps with 2000 atoms Performance: 7.867 ns/day, 3.051 hours/ns, 91.055 timesteps/s, 182.110 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05412 | 0.05412 | 0.05412 | 0.0 | 0.49 Output | 3.1219e-05 | 3.1219e-05 | 3.1219e-05 | 0.0 | 0.00 Modify | 0.063678 | 0.063678 | 0.063678 | 0.0 | 0.58 Other | | 0.01321 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79405e+06 ave 2.79405e+06 max 2.79405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794050 Ave neighs/atom = 1397.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146925069779, Press = 34.8761596308537 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1814000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1814000 -64990.745 -64990.745 -65056.819 -65056.819 255.71281 255.71281 51882.134 51882.134 16578.773 16578.773 1815000 -64991.488 -64991.488 -65056.904 -65056.904 253.16645 253.16645 51913.736 51913.736 6808.552 6808.552 Loop time of 11.0016 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.896 timesteps/s, 181.792 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054257 | 0.054257 | 0.054257 | 0.0 | 0.49 Output | 3.1559e-05 | 3.1559e-05 | 3.1559e-05 | 0.0 | 0.00 Modify | 0.06405 | 0.06405 | 0.06405 | 0.0 | 0.58 Other | | 0.01319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16581 ave 16581 max 16581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79538e+06 ave 2.79538e+06 max 2.79538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795380 Ave neighs/atom = 1397.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14683318662, Press = 33.2412684062718 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1815000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1815000 -64991.488 -64991.488 -65056.904 -65056.904 253.16645 253.16645 51913.736 51913.736 6808.552 6808.552 1816000 -64992.78 -64992.78 -65058.473 -65058.473 254.23961 254.23961 51866.169 51866.169 21366.495 21366.495 Loop time of 10.9851 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.051 hours/ns, 91.032 timesteps/s, 182.064 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054341 | 0.054341 | 0.054341 | 0.0 | 0.49 Output | 3.0848e-05 | 3.0848e-05 | 3.0848e-05 | 0.0 | 0.00 Modify | 0.06382 | 0.06382 | 0.06382 | 0.0 | 0.58 Other | | 0.01314 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79377e+06 ave 2.79377e+06 max 2.79377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793772 Ave neighs/atom = 1396.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146912840684, Press = 33.7313409109785 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1816000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1816000 -64992.78 -64992.78 -65058.473 -65058.473 254.23961 254.23961 51866.169 51866.169 21366.495 21366.495 1817000 -64992.557 -64992.557 -65057.483 -65057.483 251.26676 251.26676 51910.398 51910.398 7654.1695 7654.1695 Loop time of 10.9995 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.913 timesteps/s, 181.826 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054323 | 0.054323 | 0.054323 | 0.0 | 0.49 Output | 3.5868e-05 | 3.5868e-05 | 3.5868e-05 | 0.0 | 0.00 Modify | 0.064211 | 0.064211 | 0.064211 | 0.0 | 0.58 Other | | 0.01334 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79609e+06 ave 2.79609e+06 max 2.79609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796094 Ave neighs/atom = 1398.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146951016126, Press = 35.6644543082381 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1817000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1817000 -64992.557 -64992.557 -65057.483 -65057.483 251.26676 251.26676 51910.398 51910.398 7654.1695 7654.1695 1818000 -64993.069 -64993.069 -65056.706 -65056.706 246.28437 246.28437 51933.049 51933.049 564.66193 564.66193 Loop time of 11.0021 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.892 timesteps/s, 181.784 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054091 | 0.054091 | 0.054091 | 0.0 | 0.49 Output | 4.812e-05 | 4.812e-05 | 4.812e-05 | 0.0 | 0.00 Modify | 0.064014 | 0.064014 | 0.064014 | 0.0 | 0.58 Other | | 0.01338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79395e+06 ave 2.79395e+06 max 2.79395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793948 Ave neighs/atom = 1396.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146921269954, Press = 35.8250227144397 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1818000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1818000 -64993.069 -64993.069 -65056.706 -65056.706 246.28437 246.28437 51933.049 51933.049 564.66193 564.66193 1819000 -64990.168 -64990.168 -65056.036 -65056.036 254.91556 254.91556 51942.121 51942.121 -2015.3702 -2015.3702 Loop time of 10.9906 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.987 timesteps/s, 181.974 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054378 | 0.054378 | 0.054378 | 0.0 | 0.49 Output | 2.9686e-05 | 2.9686e-05 | 2.9686e-05 | 0.0 | 0.00 Modify | 0.063738 | 0.063738 | 0.063738 | 0.0 | 0.58 Other | | 0.01314 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79317e+06 ave 2.79317e+06 max 2.79317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793170 Ave neighs/atom = 1396.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147109489039, Press = 36.5058057146973 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1819000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1819000 -64990.168 -64990.168 -65056.036 -65056.036 254.91556 254.91556 51942.121 51942.121 -2015.3702 -2015.3702 1820000 -64989.683 -64989.683 -65058.243 -65058.243 265.33425 265.33425 51958.485 51958.485 -7489.15 -7489.15 Loop time of 10.9903 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.989 timesteps/s, 181.979 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054204 | 0.054204 | 0.054204 | 0.0 | 0.49 Output | 3.0768e-05 | 3.0768e-05 | 3.0768e-05 | 0.0 | 0.00 Modify | 0.063745 | 0.063745 | 0.063745 | 0.0 | 0.58 Other | | 0.01317 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792464 Ave neighs/atom = 1396.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146779958778, Press = 33.8052080006903 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1820000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1820000 -64989.683 -64989.683 -65058.243 -65058.243 265.33425 265.33425 51958.485 51958.485 -7489.15 -7489.15 1821000 -64990.771 -64990.771 -65056.426 -65056.426 254.09221 254.09221 51971.692 51971.692 -11393.811 -11393.811 Loop time of 11 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.056 hours/ns, 90.909 timesteps/s, 181.819 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053966 | 0.053966 | 0.053966 | 0.0 | 0.49 Output | 3.0237e-05 | 3.0237e-05 | 3.0237e-05 | 0.0 | 0.00 Modify | 0.064006 | 0.064006 | 0.064006 | 0.0 | 0.58 Other | | 0.0132 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79156e+06 ave 2.79156e+06 max 2.79156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791562 Ave neighs/atom = 1395.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146755205887, Press = 31.980426906765 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1821000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1821000 -64990.771 -64990.771 -65056.426 -65056.426 254.09221 254.09221 51971.692 51971.692 -11393.811 -11393.811 1822000 -64992.892 -64992.892 -65057.571 -65057.571 250.31609 250.31609 51980.999 51980.999 -14399.158 -14399.158 Loop time of 11.027 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.686 timesteps/s, 181.372 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054495 | 0.054495 | 0.054495 | 0.0 | 0.49 Output | 2.9676e-05 | 2.9676e-05 | 2.9676e-05 | 0.0 | 0.00 Modify | 0.064743 | 0.064743 | 0.064743 | 0.0 | 0.59 Other | | 0.01361 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79113e+06 ave 2.79113e+06 max 2.79113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791132 Ave neighs/atom = 1395.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146883923789, Press = 30.1390492839513 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1822000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1822000 -64992.892 -64992.892 -65057.571 -65057.571 250.31609 250.31609 51980.999 51980.999 -14399.158 -14399.158 1823000 -64992.543 -64992.543 -65058.529 -65058.529 255.37519 255.37519 51944.09 51944.09 -3182.8701 -3182.8701 Loop time of 11.0067 on 1 procs for 1000 steps with 2000 atoms Performance: 7.850 ns/day, 3.057 hours/ns, 90.854 timesteps/s, 181.707 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054554 | 0.054554 | 0.054554 | 0.0 | 0.50 Output | 3.1439e-05 | 3.1439e-05 | 3.1439e-05 | 0.0 | 0.00 Modify | 0.064243 | 0.064243 | 0.064243 | 0.0 | 0.58 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79054e+06 ave 2.79054e+06 max 2.79054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790538 Ave neighs/atom = 1395.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146759022449, Press = 31.5286675459075 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1823000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1823000 -64992.543 -64992.543 -65058.529 -65058.529 255.37519 255.37519 51944.09 51944.09 -3182.8701 -3182.8701 1824000 -64993.538 -64993.538 -65057.47 -65057.47 247.427 247.427 51958.043 51958.043 -7311.5397 -7311.5397 Loop time of 11 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.056 hours/ns, 90.909 timesteps/s, 181.819 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054428 | 0.054428 | 0.054428 | 0.0 | 0.49 Output | 2.9696e-05 | 2.9696e-05 | 2.9696e-05 | 0.0 | 0.00 Modify | 0.063638 | 0.063638 | 0.063638 | 0.0 | 0.58 Other | | 0.01311 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79243e+06 ave 2.79243e+06 max 2.79243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792426 Ave neighs/atom = 1396.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146877746556, Press = 32.8140396831248 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1824000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1824000 -64993.538 -64993.538 -65057.47 -65057.47 247.427 247.427 51958.043 51958.043 -7311.5397 -7311.5397 1825000 -64992.809 -64992.809 -65057.626 -65057.626 250.84937 250.84937 51936.027 51936.027 -690.43574 -690.43574 Loop time of 11.0022 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.891 timesteps/s, 181.782 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054285 | 0.054285 | 0.054285 | 0.0 | 0.49 Output | 2.9635e-05 | 2.9635e-05 | 2.9635e-05 | 0.0 | 0.00 Modify | 0.064354 | 0.064354 | 0.064354 | 0.0 | 0.58 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7919e+06 ave 2.7919e+06 max 2.7919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791900 Ave neighs/atom = 1395.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146785954237, Press = 34.1736105619509 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1825000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1825000 -64992.809 -64992.809 -65057.626 -65057.626 250.84937 250.84937 51936.027 51936.027 -690.43574 -690.43574 1826000 -64991.425 -64991.425 -65057.423 -65057.423 255.41957 255.41957 51918.013 51918.013 5047.2004 5047.2004 Loop time of 11.0125 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.806 timesteps/s, 181.613 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054411 | 0.054411 | 0.054411 | 0.0 | 0.49 Output | 2.9505e-05 | 2.9505e-05 | 2.9505e-05 | 0.0 | 0.00 Modify | 0.06373 | 0.06373 | 0.06373 | 0.0 | 0.58 Other | | 0.01349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79275e+06 ave 2.79275e+06 max 2.79275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792754 Ave neighs/atom = 1396.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146903022637, Press = 35.5225791216399 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1826000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1826000 -64991.425 -64991.425 -65057.423 -65057.423 255.41957 255.41957 51918.013 51918.013 5047.2004 5047.2004 1827000 -64992.989 -64992.989 -65058.355 -65058.355 252.97394 252.97394 51914.945 51914.945 6262.9627 6262.9627 Loop time of 11.0188 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.754 timesteps/s, 181.508 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054233 | 0.054233 | 0.054233 | 0.0 | 0.49 Output | 7.8216e-05 | 7.8216e-05 | 7.8216e-05 | 0.0 | 0.00 Modify | 0.064595 | 0.064595 | 0.064595 | 0.0 | 0.59 Other | | 0.01362 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79362e+06 ave 2.79362e+06 max 2.79362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793620 Ave neighs/atom = 1396.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146729318929, Press = 35.4978620849986 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1827000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1827000 -64992.989 -64992.989 -65058.355 -65058.355 252.97394 252.97394 51914.945 51914.945 6262.9627 6262.9627 1828000 -64992.223 -64992.223 -65058.218 -65058.218 255.40673 255.40673 51857.647 51857.647 23967.979 23967.979 Loop time of 11.0304 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.659 timesteps/s, 181.317 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054848 | 0.054848 | 0.054848 | 0.0 | 0.50 Output | 2.9965e-05 | 2.9965e-05 | 2.9965e-05 | 0.0 | 0.00 Modify | 0.063954 | 0.063954 | 0.063954 | 0.0 | 0.58 Other | | 0.01334 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79376e+06 ave 2.79376e+06 max 2.79376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793764 Ave neighs/atom = 1396.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146348351726, Press = 35.4919276577668 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1828000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1828000 -64992.223 -64992.223 -65058.218 -65058.218 255.40673 255.40673 51857.647 51857.647 23967.979 23967.979 1829000 -64991.15 -64991.15 -65055.885 -65055.885 250.53246 250.53246 51903.237 51903.237 10119.218 10119.218 Loop time of 11.0158 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.779 timesteps/s, 181.558 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053831 | 0.053831 | 0.053831 | 0.0 | 0.49 Output | 4.821e-05 | 4.821e-05 | 4.821e-05 | 0.0 | 0.00 Modify | 0.063999 | 0.063999 | 0.063999 | 0.0 | 0.58 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16579 ave 16579 max 16579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7967e+06 ave 2.7967e+06 max 2.7967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796700 Ave neighs/atom = 1398.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146385978615, Press = 36.6751493815195 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1829000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1829000 -64991.15 -64991.15 -65055.885 -65055.885 250.53246 250.53246 51903.237 51903.237 10119.218 10119.218 1830000 -64992.586 -64992.586 -65059.846 -65059.846 260.30322 260.30322 51890.891 51890.891 13517.178 13517.178 Loop time of 11.0043 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.873 timesteps/s, 181.747 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05439 | 0.05439 | 0.05439 | 0.0 | 0.49 Output | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 | 0.0 | 0.00 Modify | 0.064487 | 0.064487 | 0.064487 | 0.0 | 0.59 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7945e+06 ave 2.7945e+06 max 2.7945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794496 Ave neighs/atom = 1397.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146460981997, Press = 37.1228574963104 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1830000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1830000 -64992.586 -64992.586 -65059.846 -65059.846 260.30322 260.30322 51890.891 51890.891 13517.178 13517.178 1831000 -64994.337 -64994.337 -65059.016 -65059.016 250.31223 250.31223 51887.185 51887.185 14566.13 14566.13 Loop time of 10.9932 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.965 timesteps/s, 181.930 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054362 | 0.054362 | 0.054362 | 0.0 | 0.49 Output | 3.0286e-05 | 3.0286e-05 | 3.0286e-05 | 0.0 | 0.00 Modify | 0.064528 | 0.064528 | 0.064528 | 0.0 | 0.59 Other | | 0.0132 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79511e+06 ave 2.79511e+06 max 2.79511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795108 Ave neighs/atom = 1397.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146515236081, Press = 37.0889503601944 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1831000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1831000 -64994.337 -64994.337 -65059.016 -65059.016 250.31223 250.31223 51887.185 51887.185 14566.13 14566.13 1832000 -64992.221 -64992.221 -65058.182 -65058.182 255.27865 255.27865 51920.905 51920.905 4223.5405 4223.5405 Loop time of 11.0291 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.670 timesteps/s, 181.339 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054645 | 0.054645 | 0.054645 | 0.0 | 0.50 Output | 3.0156e-05 | 3.0156e-05 | 3.0156e-05 | 0.0 | 0.00 Modify | 0.064512 | 0.064512 | 0.064512 | 0.0 | 0.58 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79521e+06 ave 2.79521e+06 max 2.79521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795208 Ave neighs/atom = 1397.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146378690208, Press = 36.7268031934543 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1832000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1832000 -64992.221 -64992.221 -65058.182 -65058.182 255.27865 255.27865 51920.905 51920.905 4223.5405 4223.5405 1833000 -64992.548 -64992.548 -65057.164 -65057.164 250.07207 250.07207 51939.099 51939.099 -1638.8733 -1638.8733 Loop time of 11.0155 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.781 timesteps/s, 181.563 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05415 | 0.05415 | 0.05415 | 0.0 | 0.49 Output | 3.1159e-05 | 3.1159e-05 | 3.1159e-05 | 0.0 | 0.00 Modify | 0.063991 | 0.063991 | 0.063991 | 0.0 | 0.58 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79326e+06 ave 2.79326e+06 max 2.79326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793256 Ave neighs/atom = 1396.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146316584621, Press = 37.9622627261773 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1833000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1833000 -64992.548 -64992.548 -65057.164 -65057.164 250.07207 250.07207 51939.099 51939.099 -1638.8733 -1638.8733 1834000 -64992.145 -64992.145 -65056.927 -65056.927 250.71576 250.71576 51942.361 51942.361 -2388.5211 -2388.5211 Loop time of 11.0314 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.650 timesteps/s, 181.301 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054126 | 0.054126 | 0.054126 | 0.0 | 0.49 Output | 3.0487e-05 | 3.0487e-05 | 3.0487e-05 | 0.0 | 0.00 Modify | 0.064859 | 0.064859 | 0.064859 | 0.0 | 0.59 Other | | 0.01363 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79261e+06 ave 2.79261e+06 max 2.79261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792608 Ave neighs/atom = 1396.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146406736839, Press = 38.9944962679219 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1834000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1834000 -64992.145 -64992.145 -65056.927 -65056.927 250.71576 250.71576 51942.361 51942.361 -2388.5211 -2388.5211 1835000 -64992.127 -64992.127 -65057.434 -65057.434 252.7431 252.7431 51955.368 51955.368 -6642.5855 -6642.5855 Loop time of 11.0301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.661 timesteps/s, 181.322 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054391 | 0.054391 | 0.054391 | 0.0 | 0.49 Output | 3.1319e-05 | 3.1319e-05 | 3.1319e-05 | 0.0 | 0.00 Modify | 0.064234 | 0.064234 | 0.064234 | 0.0 | 0.58 Other | | 0.01319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7925e+06 ave 2.7925e+06 max 2.7925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792498 Ave neighs/atom = 1396.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146177862031, Press = 39.7781775220977 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1835000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1835000 -64992.127 -64992.127 -65057.434 -65057.434 252.7431 252.7431 51955.368 51955.368 -6642.5855 -6642.5855 1836000 -64992.324 -64992.324 -65056.598 -65056.598 248.75044 248.75044 51994.293 51994.293 -18497.044 -18497.044 Loop time of 10.9992 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.916 timesteps/s, 181.832 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054176 | 0.054176 | 0.054176 | 0.0 | 0.49 Output | 3.0487e-05 | 3.0487e-05 | 3.0487e-05 | 0.0 | 0.00 Modify | 0.064154 | 0.064154 | 0.064154 | 0.0 | 0.58 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79182e+06 ave 2.79182e+06 max 2.79182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791816 Ave neighs/atom = 1395.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146289809336, Press = 37.3394831990507 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1836000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1836000 -64992.324 -64992.324 -65056.598 -65056.598 248.75044 248.75044 51994.293 51994.293 -18497.044 -18497.044 1837000 -64988.887 -64988.887 -65056.075 -65056.075 260.02456 260.02456 51991.504 51991.504 -17462.514 -17462.514 Loop time of 10.9842 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.040 timesteps/s, 182.080 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054214 | 0.054214 | 0.054214 | 0.0 | 0.49 Output | 4.795e-05 | 4.795e-05 | 4.795e-05 | 0.0 | 0.00 Modify | 0.064006 | 0.064006 | 0.064006 | 0.0 | 0.58 Other | | 0.01324 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7899e+06 ave 2.7899e+06 max 2.7899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789904 Ave neighs/atom = 1394.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146296043503, Press = 35.3629519777337 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1837000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1837000 -64988.887 -64988.887 -65056.075 -65056.075 260.02456 260.02456 51991.504 51991.504 -17462.514 -17462.514 1838000 -64993.967 -64993.967 -65058.073 -65058.073 248.09689 248.09689 51958.911 51958.911 -8035.1498 -8035.1498 Loop time of 11.0541 on 1 procs for 1000 steps with 2000 atoms Performance: 7.816 ns/day, 3.071 hours/ns, 90.464 timesteps/s, 180.928 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054381 | 0.054381 | 0.054381 | 0.0 | 0.49 Output | 3.1209e-05 | 3.1209e-05 | 3.1209e-05 | 0.0 | 0.00 Modify | 0.067304 | 0.067304 | 0.067304 | 0.0 | 0.61 Other | | 0.01352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79019e+06 ave 2.79019e+06 max 2.79019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790190 Ave neighs/atom = 1395.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146113761661, Press = 33.1746235339265 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1838000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1838000 -64993.967 -64993.967 -65058.073 -65058.073 248.09689 248.09689 51958.911 51958.911 -8035.1498 -8035.1498 1839000 -64995.207 -64995.207 -65060.907 -65060.907 254.26642 254.26642 51935.647 51935.647 -936.90162 -936.90162 Loop time of 11.0187 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.755 timesteps/s, 181.509 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054179 | 0.054179 | 0.054179 | 0.0 | 0.49 Output | 3.0847e-05 | 3.0847e-05 | 3.0847e-05 | 0.0 | 0.00 Modify | 0.064438 | 0.064438 | 0.064438 | 0.0 | 0.58 Other | | 0.01327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79175e+06 ave 2.79175e+06 max 2.79175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791754 Ave neighs/atom = 1395.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146086565078, Press = 32.300967027948 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1839000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1839000 -64995.207 -64995.207 -65060.907 -65060.907 254.26642 254.26642 51935.647 51935.647 -936.90162 -936.90162 1840000 -64993.621 -64993.621 -65057.577 -65057.577 247.51418 247.51418 51919.648 51919.648 4700.325 4700.325 Loop time of 11.0254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.700 timesteps/s, 181.399 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054155 | 0.054155 | 0.054155 | 0.0 | 0.49 Output | 4.9582e-05 | 4.9582e-05 | 4.9582e-05 | 0.0 | 0.00 Modify | 0.064859 | 0.064859 | 0.064859 | 0.0 | 0.59 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79248e+06 ave 2.79248e+06 max 2.79248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792482 Ave neighs/atom = 1396.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146054908626, Press = 33.0669101988543 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1840000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1840000 -64993.621 -64993.621 -65057.577 -65057.577 247.51418 247.51418 51919.648 51919.648 4700.325 4700.325 1841000 -64987.049 -64987.049 -65054.012 -65054.012 259.15661 259.15661 51877.514 51877.514 18414.939 18414.939 Loop time of 11.024 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.711 timesteps/s, 181.422 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054695 | 0.054695 | 0.054695 | 0.0 | 0.50 Output | 2.9886e-05 | 2.9886e-05 | 2.9886e-05 | 0.0 | 0.00 Modify | 0.063986 | 0.063986 | 0.063986 | 0.0 | 0.58 Other | | 0.01336 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79367e+06 ave 2.79367e+06 max 2.79367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793672 Ave neighs/atom = 1396.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146031437878, Press = 33.2775902859081 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1841000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1841000 -64987.049 -64987.049 -65054.012 -65054.012 259.15661 259.15661 51877.514 51877.514 18414.939 18414.939 1842000 -64995.266 -64995.266 -65058.882 -65058.882 246.20124 246.20124 51887.702 51887.702 14443.136 14443.136 Loop time of 11.0321 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.644 timesteps/s, 181.289 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054082 | 0.054082 | 0.054082 | 0.0 | 0.49 Output | 3.1007e-05 | 3.1007e-05 | 3.1007e-05 | 0.0 | 0.00 Modify | 0.063913 | 0.063913 | 0.063913 | 0.0 | 0.58 Other | | 0.01345 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79566e+06 ave 2.79566e+06 max 2.79566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795658 Ave neighs/atom = 1397.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145923310681, Press = 32.9042483604318 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1842000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1842000 -64995.266 -64995.266 -65058.882 -65058.882 246.20124 246.20124 51887.702 51887.702 14443.136 14443.136 1843000 -64992.846 -64992.846 -65056.747 -65056.747 247.30145 247.30145 51907.522 51907.522 8584.4841 8584.4841 Loop time of 11.0036 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.880 timesteps/s, 181.759 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054221 | 0.054221 | 0.054221 | 0.0 | 0.49 Output | 2.9826e-05 | 2.9826e-05 | 2.9826e-05 | 0.0 | 0.00 Modify | 0.063844 | 0.063844 | 0.063844 | 0.0 | 0.58 Other | | 0.01352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79508e+06 ave 2.79508e+06 max 2.79508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795080 Ave neighs/atom = 1397.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145967410687, Press = 33.635398842651 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1843000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1843000 -64992.846 -64992.846 -65056.747 -65056.747 247.30145 247.30145 51907.522 51907.522 8584.4841 8584.4841 1844000 -64990.381 -64990.381 -65056.783 -65056.783 256.98 256.98 51889.239 51889.239 14529.207 14529.207 Loop time of 11.0194 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.749 timesteps/s, 181.499 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054381 | 0.054381 | 0.054381 | 0.0 | 0.49 Output | 3.0617e-05 | 3.0617e-05 | 3.0617e-05 | 0.0 | 0.00 Modify | 0.064373 | 0.064373 | 0.064373 | 0.0 | 0.58 Other | | 0.01324 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79407e+06 ave 2.79407e+06 max 2.79407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794074 Ave neighs/atom = 1397.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145972048868, Press = 35.6302506873863 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1844000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1844000 -64990.381 -64990.381 -65056.783 -65056.783 256.98 256.98 51889.239 51889.239 14529.207 14529.207 1845000 -64991.2 -64991.2 -65056.139 -65056.139 251.32262 251.32262 51890.622 51890.622 13980.417 13980.417 Loop time of 11.0126 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.805 timesteps/s, 181.610 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054763 | 0.054763 | 0.054763 | 0.0 | 0.50 Output | 3.1018e-05 | 3.1018e-05 | 3.1018e-05 | 0.0 | 0.00 Modify | 0.063868 | 0.063868 | 0.063868 | 0.0 | 0.58 Other | | 0.01312 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79501e+06 ave 2.79501e+06 max 2.79501e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795014 Ave neighs/atom = 1397.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14601354647, Press = 34.5093703355217 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1845000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1845000 -64991.2 -64991.2 -65056.139 -65056.139 251.32262 251.32262 51890.622 51890.622 13980.417 13980.417 1846000 -64993.35 -64993.35 -65058.484 -65058.484 252.07579 252.07579 51906.888 51906.888 8473.2779 8473.2779 Loop time of 11.0261 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.694 timesteps/s, 181.388 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054582 | 0.054582 | 0.054582 | 0.0 | 0.50 Output | 2.9625e-05 | 2.9625e-05 | 2.9625e-05 | 0.0 | 0.00 Modify | 0.064179 | 0.064179 | 0.064179 | 0.0 | 0.58 Other | | 0.01326 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79499e+06 ave 2.79499e+06 max 2.79499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794992 Ave neighs/atom = 1397.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146159666088, Press = 35.2731204786736 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1846000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1846000 -64993.35 -64993.35 -65058.484 -65058.484 252.07579 252.07579 51906.888 51906.888 8473.2779 8473.2779 1847000 -64992.558 -64992.558 -65056.708 -65056.708 248.26836 248.26836 51925.775 51925.775 2904.5511 2904.5511 Loop time of 11.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.724 timesteps/s, 181.447 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053964 | 0.053964 | 0.053964 | 0.0 | 0.49 Output | 3.1118e-05 | 3.1118e-05 | 3.1118e-05 | 0.0 | 0.00 Modify | 0.064346 | 0.064346 | 0.064346 | 0.0 | 0.58 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79408e+06 ave 2.79408e+06 max 2.79408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794084 Ave neighs/atom = 1397.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146098748066, Press = 35.7188665982968 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1847000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1847000 -64992.558 -64992.558 -65056.708 -65056.708 248.26836 248.26836 51925.775 51925.775 2904.5511 2904.5511 1848000 -64991.765 -64991.765 -65057.915 -65057.915 256.00768 256.00768 51937.106 51937.106 -981.24721 -981.24721 Loop time of 11.026 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.695 timesteps/s, 181.390 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054581 | 0.054581 | 0.054581 | 0.0 | 0.50 Output | 3.1639e-05 | 3.1639e-05 | 3.1639e-05 | 0.0 | 0.00 Modify | 0.065134 | 0.065134 | 0.065134 | 0.0 | 0.59 Other | | 0.01334 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79334e+06 ave 2.79334e+06 max 2.79334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793342 Ave neighs/atom = 1396.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146251666345, Press = 35.7465292064783 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1848000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1848000 -64991.765 -64991.765 -65057.915 -65057.915 256.00768 256.00768 51937.106 51937.106 -981.24721 -981.24721 1849000 -64991.073 -64991.073 -65058.603 -65058.603 261.34846 261.34846 51968.57 51968.57 -10887.896 -10887.896 Loop time of 10.9959 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.943 timesteps/s, 181.887 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054119 | 0.054119 | 0.054119 | 0.0 | 0.49 Output | 3.0788e-05 | 3.0788e-05 | 3.0788e-05 | 0.0 | 0.00 Modify | 0.063878 | 0.063878 | 0.063878 | 0.0 | 0.58 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79304e+06 ave 2.79304e+06 max 2.79304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793036 Ave neighs/atom = 1396.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146093664756, Press = 33.937204743773 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1849000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1849000 -64991.073 -64991.073 -65058.603 -65058.603 261.34846 261.34846 51968.57 51968.57 -10887.896 -10887.896 1850000 -64989.884 -64989.884 -65058.127 -65058.127 264.10827 264.10827 51989.048 51989.048 -16955.291 -16955.291 Loop time of 10.9953 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.948 timesteps/s, 181.896 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054153 | 0.054153 | 0.054153 | 0.0 | 0.49 Output | 5.2007e-05 | 5.2007e-05 | 5.2007e-05 | 0.0 | 0.00 Modify | 0.06446 | 0.06446 | 0.06446 | 0.0 | 0.59 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79099e+06 ave 2.79099e+06 max 2.79099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790994 Ave neighs/atom = 1395.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146231563706, Press = 32.4915294787213 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1850000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1850000 -64989.884 -64989.884 -65058.127 -65058.127 264.10827 264.10827 51989.048 51989.048 -16955.291 -16955.291 1851000 -64991.629 -64991.629 -65058.716 -65058.716 259.63278 259.63278 51946.99 51946.99 -3854.4306 -3854.4306 Loop time of 11.0114 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.815 timesteps/s, 181.630 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.878 | 10.878 | 10.878 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054165 | 0.054165 | 0.054165 | 0.0 | 0.49 Output | 4.9483e-05 | 4.9483e-05 | 4.9483e-05 | 0.0 | 0.00 Modify | 0.065441 | 0.065441 | 0.065441 | 0.0 | 0.59 Other | | 0.01344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16526 ave 16526 max 16526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79015e+06 ave 2.79015e+06 max 2.79015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790148 Ave neighs/atom = 1395.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146342113487, Press = 33.467354648803 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1851000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1851000 -64991.629 -64991.629 -65058.716 -65058.716 259.63278 259.63278 51946.99 51946.99 -3854.4306 -3854.4306 1852000 -64992.648 -64992.648 -65056.547 -65056.547 247.29796 247.29796 51950.789 51950.789 -4895.9556 -4895.9556 Loop time of 10.9902 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.990 timesteps/s, 181.980 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053924 | 0.053924 | 0.053924 | 0.0 | 0.49 Output | 3.8031e-05 | 3.8031e-05 | 3.8031e-05 | 0.0 | 0.00 Modify | 0.063993 | 0.063993 | 0.063993 | 0.0 | 0.58 Other | | 0.01325 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7923e+06 ave 2.7923e+06 max 2.7923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792298 Ave neighs/atom = 1396.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146333706308, Press = 34.573103613818 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1852000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1852000 -64992.648 -64992.648 -65056.547 -65056.547 247.29796 247.29796 51950.789 51950.789 -4895.9556 -4895.9556 1853000 -64992.619 -64992.619 -65056.975 -65056.975 249.06517 249.06517 51942.366 51942.366 -2384.9985 -2384.9985 Loop time of 11.0112 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.059 hours/ns, 90.816 timesteps/s, 181.632 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053906 | 0.053906 | 0.053906 | 0.0 | 0.49 Output | 2.9605e-05 | 2.9605e-05 | 2.9605e-05 | 0.0 | 0.00 Modify | 0.064699 | 0.064699 | 0.064699 | 0.0 | 0.59 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79197e+06 ave 2.79197e+06 max 2.79197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791974 Ave neighs/atom = 1395.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146174738415, Press = 35.9230729583744 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1853000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1853000 -64992.619 -64992.619 -65056.975 -65056.975 249.06517 249.06517 51942.366 51942.366 -2384.9985 -2384.9985 1854000 -64994.097 -64994.097 -65059.091 -65059.091 251.5327 251.5327 51937.105 51937.105 -1048.1749 -1048.1749 Loop time of 11.0297 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.664 timesteps/s, 181.328 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054439 | 0.054439 | 0.054439 | 0.0 | 0.49 Output | 3.0307e-05 | 3.0307e-05 | 3.0307e-05 | 0.0 | 0.00 Modify | 0.065324 | 0.065324 | 0.065324 | 0.0 | 0.59 Other | | 0.01359 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79234e+06 ave 2.79234e+06 max 2.79234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792340 Ave neighs/atom = 1396.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145944431834, Press = 37.6184403416681 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1854000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1854000 -64994.097 -64994.097 -65059.091 -65059.091 251.5327 251.5327 51937.105 51937.105 -1048.1749 -1048.1749 1855000 -64990.75 -64990.75 -65055.802 -65055.802 251.75575 251.75575 51919.75 51919.75 4971.8225 4971.8225 Loop time of 11.0265 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.691 timesteps/s, 181.382 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054372 | 0.054372 | 0.054372 | 0.0 | 0.49 Output | 3.2091e-05 | 3.2091e-05 | 3.2091e-05 | 0.0 | 0.00 Modify | 0.06498 | 0.06498 | 0.06498 | 0.0 | 0.59 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79247e+06 ave 2.79247e+06 max 2.79247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792474 Ave neighs/atom = 1396.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145812603889, Press = 38.421688815595 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1855000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1855000 -64990.75 -64990.75 -65055.802 -65055.802 251.75575 251.75575 51919.75 51919.75 4971.8225 4971.8225 1856000 -64991.451 -64991.451 -65053.896 -65053.896 241.66668 241.66668 51894.331 51894.331 13298.937 13298.937 Loop time of 11.0198 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.746 timesteps/s, 181.492 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054135 | 0.054135 | 0.054135 | 0.0 | 0.49 Output | 3.0968e-05 | 3.0968e-05 | 3.0968e-05 | 0.0 | 0.00 Modify | 0.064258 | 0.064258 | 0.064258 | 0.0 | 0.58 Other | | 0.01344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79382e+06 ave 2.79382e+06 max 2.79382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793824 Ave neighs/atom = 1396.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145867646875, Press = 38.921328363075 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1856000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1856000 -64991.451 -64991.451 -65053.896 -65053.896 241.66668 241.66668 51894.331 51894.331 13298.937 13298.937 1857000 -64991.482 -64991.482 -65057.571 -65057.571 255.7715 255.7715 51903.905 51903.905 9614.9889 9614.9889 Loop time of 11.0053 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.866 timesteps/s, 181.731 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054138 | 0.054138 | 0.054138 | 0.0 | 0.49 Output | 3.0306e-05 | 3.0306e-05 | 3.0306e-05 | 0.0 | 0.00 Modify | 0.064891 | 0.064891 | 0.064891 | 0.0 | 0.59 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79472e+06 ave 2.79472e+06 max 2.79472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794720 Ave neighs/atom = 1397.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146017769138, Press = 40.5450012154106 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1857000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1857000 -64991.482 -64991.482 -65057.571 -65057.571 255.7715 255.7715 51903.905 51903.905 9614.9889 9614.9889 1858000 -64990.439 -64990.439 -65059.36 -65059.36 266.73393 266.73393 51927.596 51927.596 1926.8002 1926.8002 Loop time of 11.01 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.058 hours/ns, 90.827 timesteps/s, 181.653 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054227 | 0.054227 | 0.054227 | 0.0 | 0.49 Output | 3.1289e-05 | 3.1289e-05 | 3.1289e-05 | 0.0 | 0.00 Modify | 0.065112 | 0.065112 | 0.065112 | 0.0 | 0.59 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7945e+06 ave 2.7945e+06 max 2.7945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794496 Ave neighs/atom = 1397.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146021072275, Press = 38.7649181483466 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1858000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1858000 -64990.439 -64990.439 -65059.36 -65059.36 266.73393 266.73393 51927.596 51927.596 1926.8002 1926.8002 1859000 -64988.952 -64988.952 -65055.557 -65055.557 257.76609 257.76609 51886.271 51886.271 15647.71 15647.71 Loop time of 10.9862 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.023 timesteps/s, 182.047 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054658 | 0.054658 | 0.054658 | 0.0 | 0.50 Output | 3.8542e-05 | 3.8542e-05 | 3.8542e-05 | 0.0 | 0.00 Modify | 0.06476 | 0.06476 | 0.06476 | 0.0 | 0.59 Other | | 0.01331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79308e+06 ave 2.79308e+06 max 2.79308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793084 Ave neighs/atom = 1396.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146012237052, Press = 40.6889482294088 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1859000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1859000 -64988.952 -64988.952 -65055.557 -65055.557 257.76609 257.76609 51886.271 51886.271 15647.71 15647.71 1860000 -64991.29 -64991.29 -65055.618 -65055.618 248.95721 248.95721 51929.306 51929.306 1863.6587 1863.6587 Loop time of 11.0056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.863 timesteps/s, 181.726 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054203 | 0.054203 | 0.054203 | 0.0 | 0.49 Output | 3.0417e-05 | 3.0417e-05 | 3.0417e-05 | 0.0 | 0.00 Modify | 0.0643 | 0.0643 | 0.0643 | 0.0 | 0.58 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16581 ave 16581 max 16581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7953e+06 ave 2.7953e+06 max 2.7953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795300 Ave neighs/atom = 1397.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145762012078, Press = 41.2866602575578 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1860000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1860000 -64991.29 -64991.29 -65055.618 -65055.618 248.95721 248.95721 51929.306 51929.306 1863.6587 1863.6587 1861000 -64992.782 -64992.782 -65058.816 -65058.816 255.55633 255.55633 51929.048 51929.048 1696.3159 1696.3159 Loop time of 10.9961 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.054 hours/ns, 90.941 timesteps/s, 181.882 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054324 | 0.054324 | 0.054324 | 0.0 | 0.49 Output | 3.1008e-05 | 3.1008e-05 | 3.1008e-05 | 0.0 | 0.00 Modify | 0.065123 | 0.065123 | 0.065123 | 0.0 | 0.59 Other | | 0.01334 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79313e+06 ave 2.79313e+06 max 2.79313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793130 Ave neighs/atom = 1396.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145694595421, Press = 40.9214352673146 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1861000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1861000 -64992.782 -64992.782 -65058.816 -65058.816 255.55633 255.55633 51929.048 51929.048 1696.3159 1696.3159 1862000 -64990.281 -64990.281 -65057.282 -65057.282 259.30074 259.30074 51944.934 51944.934 -3238.4488 -3238.4488 Loop time of 10.9837 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.044 timesteps/s, 182.088 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054204 | 0.054204 | 0.054204 | 0.0 | 0.49 Output | 0.0001326 | 0.0001326 | 0.0001326 | 0.0 | 0.00 Modify | 0.064093 | 0.064093 | 0.064093 | 0.0 | 0.58 Other | | 0.0132 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79313e+06 ave 2.79313e+06 max 2.79313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793132 Ave neighs/atom = 1396.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145929185636, Press = 39.7242090607349 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1862000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1862000 -64990.281 -64990.281 -65057.282 -65057.282 259.30074 259.30074 51944.934 51944.934 -3238.4488 -3238.4488 1863000 -64989.475 -64989.475 -65057.192 -65057.192 262.07239 262.07239 51948.116 51948.116 -4050.1229 -4050.1229 Loop time of 11.005 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.868 timesteps/s, 181.736 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054065 | 0.054065 | 0.054065 | 0.0 | 0.49 Output | 9.7673e-05 | 9.7673e-05 | 9.7673e-05 | 0.0 | 0.00 Modify | 0.064616 | 0.064616 | 0.064616 | 0.0 | 0.59 Other | | 0.01332 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79204e+06 ave 2.79204e+06 max 2.79204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792042 Ave neighs/atom = 1396.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145903578962, Press = 41.0115609364313 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1863000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1863000 -64989.475 -64989.475 -65057.192 -65057.192 262.07239 262.07239 51948.116 51948.116 -4050.1229 -4050.1229 1864000 -64986.447 -64986.447 -65055.415 -65055.415 266.91283 266.91283 51953.058 51953.058 -5284.7087 -5284.7087 Loop time of 11.0199 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.745 timesteps/s, 181.489 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054557 | 0.054557 | 0.054557 | 0.0 | 0.50 Output | 8.3235e-05 | 8.3235e-05 | 8.3235e-05 | 0.0 | 0.00 Modify | 0.065365 | 0.065365 | 0.065365 | 0.0 | 0.59 Other | | 0.01353 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79208e+06 ave 2.79208e+06 max 2.79208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792084 Ave neighs/atom = 1396.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14598281755, Press = 40.5695778944462 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1864000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1864000 -64986.447 -64986.447 -65055.415 -65055.415 266.91283 266.91283 51953.058 51953.058 -5284.7087 -5284.7087 1865000 -64993.88 -64993.88 -65057.174 -65057.174 244.95492 244.95492 51997.066 51997.066 -19399.273 -19399.273 Loop time of 11.0168 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.771 timesteps/s, 181.541 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054615 | 0.054615 | 0.054615 | 0.0 | 0.50 Output | 3.0446e-05 | 3.0446e-05 | 3.0446e-05 | 0.0 | 0.00 Modify | 0.065557 | 0.065557 | 0.065557 | 0.0 | 0.60 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79182e+06 ave 2.79182e+06 max 2.79182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791820 Ave neighs/atom = 1395.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146224026743, Press = 40.0009925109917 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1865000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1865000 -64993.88 -64993.88 -65057.174 -65057.174 244.95492 244.95492 51997.066 51997.066 -19399.273 -19399.273 1866000 -64991.447 -64991.447 -65058.012 -65058.012 257.61547 257.61547 51977.457 51977.457 -13475.475 -13475.475 Loop time of 11.0027 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.887 timesteps/s, 181.773 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053914 | 0.053914 | 0.053914 | 0.0 | 0.49 Output | 3.1218e-05 | 3.1218e-05 | 3.1218e-05 | 0.0 | 0.00 Modify | 0.064455 | 0.064455 | 0.064455 | 0.0 | 0.59 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78975e+06 ave 2.78975e+06 max 2.78975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789746 Ave neighs/atom = 1394.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146335783334, Press = 41.7851211923633 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1866000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1866000 -64991.447 -64991.447 -65058.012 -65058.012 257.61547 257.61547 51977.457 51977.457 -13475.475 -13475.475 1867000 -64991.472 -64991.472 -65055.78 -65055.78 248.87709 248.87709 51965.047 51965.047 -9346.9005 -9346.9005 Loop time of 10.9978 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.928 timesteps/s, 181.855 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054013 | 0.054013 | 0.054013 | 0.0 | 0.49 Output | 3.0808e-05 | 3.0808e-05 | 3.0808e-05 | 0.0 | 0.00 Modify | 0.064506 | 0.064506 | 0.064506 | 0.0 | 0.59 Other | | 0.0132 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16532 ave 16532 max 16532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79076e+06 ave 2.79076e+06 max 2.79076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790762 Ave neighs/atom = 1395.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146351407476, Press = 40.6015267075615 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1867000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1867000 -64991.472 -64991.472 -65055.78 -65055.78 248.87709 248.87709 51965.047 51965.047 -9346.9005 -9346.9005 1868000 -64994.05 -64994.05 -65058.463 -65058.463 249.28616 249.28616 51948.795 51948.795 -4667.6685 -4667.6685 Loop time of 11.0124 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.806 timesteps/s, 181.613 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054588 | 0.054588 | 0.054588 | 0.0 | 0.50 Output | 0.00010462 | 0.00010462 | 0.00010462 | 0.0 | 0.00 Modify | 0.064868 | 0.064868 | 0.064868 | 0.0 | 0.59 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7913e+06 ave 2.7913e+06 max 2.7913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791302 Ave neighs/atom = 1395.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146293351412, Press = 40.179170190994 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1868000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1868000 -64994.05 -64994.05 -65058.463 -65058.463 249.28616 249.28616 51948.795 51948.795 -4667.6685 -4667.6685 1869000 -64991.185 -64991.185 -65056.831 -65056.831 254.05339 254.05339 51959.003 51959.003 -7667.6199 -7667.6199 Loop time of 10.9883 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.006 timesteps/s, 182.012 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054084 | 0.054084 | 0.054084 | 0.0 | 0.49 Output | 3.0948e-05 | 3.0948e-05 | 3.0948e-05 | 0.0 | 0.00 Modify | 0.064424 | 0.064424 | 0.064424 | 0.0 | 0.59 Other | | 0.01316 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79242e+06 ave 2.79242e+06 max 2.79242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792418 Ave neighs/atom = 1396.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146269894843, Press = 40.4860534353052 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1869000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1869000 -64991.185 -64991.185 -65056.831 -65056.831 254.05339 254.05339 51959.003 51959.003 -7667.6199 -7667.6199 1870000 -64994.748 -64994.748 -65057.991 -65057.991 244.75624 244.75624 51924.75 51924.75 3057.1154 3057.1154 Loop time of 10.9893 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.998 timesteps/s, 181.995 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054029 | 0.054029 | 0.054029 | 0.0 | 0.49 Output | 2.9666e-05 | 2.9666e-05 | 2.9666e-05 | 0.0 | 0.00 Modify | 0.064724 | 0.064724 | 0.064724 | 0.0 | 0.59 Other | | 0.01326 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79152e+06 ave 2.79152e+06 max 2.79152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791524 Ave neighs/atom = 1395.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145951865393, Press = 40.2130273045396 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1870000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1870000 -64994.748 -64994.748 -65057.991 -65057.991 244.75624 244.75624 51924.75 51924.75 3057.1154 3057.1154 1871000 -64994.084 -64994.084 -65060.384 -65060.384 256.58858 256.58858 51909.933 51909.933 7202.7743 7202.7743 Loop time of 10.9879 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.009 timesteps/s, 182.018 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054204 | 0.054204 | 0.054204 | 0.0 | 0.49 Output | 3.0918e-05 | 3.0918e-05 | 3.0918e-05 | 0.0 | 0.00 Modify | 0.063798 | 0.063798 | 0.063798 | 0.0 | 0.58 Other | | 0.0132 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79321e+06 ave 2.79321e+06 max 2.79321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793214 Ave neighs/atom = 1396.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145991943962, Press = 39.5844702691851 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1871000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1871000 -64994.084 -64994.084 -65060.384 -65060.384 256.58858 256.58858 51909.933 51909.933 7202.7743 7202.7743 1872000 -64995.266 -64995.266 -65058.802 -65058.802 245.89117 245.89117 51910.073 51910.073 7417.4782 7417.4782 Loop time of 10.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.996 timesteps/s, 181.992 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054506 | 0.054506 | 0.054506 | 0.0 | 0.50 Output | 4.7128e-05 | 4.7128e-05 | 4.7128e-05 | 0.0 | 0.00 Modify | 0.063848 | 0.063848 | 0.063848 | 0.0 | 0.58 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79406e+06 ave 2.79406e+06 max 2.79406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794064 Ave neighs/atom = 1397.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145930676794, Press = 39.3677210149046 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1872000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1872000 -64995.266 -64995.266 -65058.802 -65058.802 245.89117 245.89117 51910.073 51910.073 7417.4782 7417.4782 1873000 -64990.445 -64990.445 -65057.35 -65057.35 258.92773 258.92773 51912.321 51912.321 7193.298 7193.298 Loop time of 10.9982 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.924 timesteps/s, 181.847 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054431 | 0.054431 | 0.054431 | 0.0 | 0.49 Output | 3.0868e-05 | 3.0868e-05 | 3.0868e-05 | 0.0 | 0.00 Modify | 0.064678 | 0.064678 | 0.064678 | 0.0 | 0.59 Other | | 0.01336 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79419e+06 ave 2.79419e+06 max 2.79419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794188 Ave neighs/atom = 1397.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145837121566, Press = 40.9538546551929 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1873000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1873000 -64990.445 -64990.445 -65057.35 -65057.35 258.92773 258.92773 51912.321 51912.321 7193.298 7193.298 1874000 -64994.884 -64994.884 -65058.717 -65058.717 247.04055 247.04055 51913.854 51913.854 6332.1017 6332.1017 Loop time of 10.9881 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.007 timesteps/s, 182.015 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054162 | 0.054162 | 0.054162 | 0.0 | 0.49 Output | 3.0617e-05 | 3.0617e-05 | 3.0617e-05 | 0.0 | 0.00 Modify | 0.063894 | 0.063894 | 0.063894 | 0.0 | 0.58 Other | | 0.01316 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79397e+06 ave 2.79397e+06 max 2.79397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793970 Ave neighs/atom = 1396.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145547234786, Press = 39.1468528022165 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1874000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1874000 -64994.884 -64994.884 -65058.717 -65058.717 247.04055 247.04055 51913.854 51913.854 6332.1017 6332.1017 1875000 -64989.987 -64989.987 -65056.03 -65056.03 255.59321 255.59321 51888.347 51888.347 14868.409 14868.409 Loop time of 10.9894 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.997 timesteps/s, 181.994 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054242 | 0.054242 | 0.054242 | 0.0 | 0.49 Output | 4.1337e-05 | 4.1337e-05 | 4.1337e-05 | 0.0 | 0.00 Modify | 0.064157 | 0.064157 | 0.064157 | 0.0 | 0.58 Other | | 0.01316 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79397e+06 ave 2.79397e+06 max 2.79397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793974 Ave neighs/atom = 1396.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145381771663, Press = 38.8201597012159 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1875000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1875000 -64989.987 -64989.987 -65056.03 -65056.03 255.59321 255.59321 51888.347 51888.347 14868.409 14868.409 1876000 -64993.121 -64993.121 -65057.691 -65057.691 249.89292 249.89292 51902.626 51902.626 10050.281 10050.281 Loop time of 11.0338 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.631 timesteps/s, 181.262 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054586 | 0.054586 | 0.054586 | 0.0 | 0.49 Output | 3.9524e-05 | 3.9524e-05 | 3.9524e-05 | 0.0 | 0.00 Modify | 0.065641 | 0.065641 | 0.065641 | 0.0 | 0.59 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79538e+06 ave 2.79538e+06 max 2.79538e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795384 Ave neighs/atom = 1397.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145542386474, Press = 40.9091931249703 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1876000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1876000 -64993.121 -64993.121 -65057.691 -65057.691 249.89292 249.89292 51902.626 51902.626 10050.281 10050.281 1877000 -64992.523 -64992.523 -65058.149 -65058.149 253.98092 253.98092 51932.659 51932.659 455.18353 455.18353 Loop time of 11.1065 on 1 procs for 1000 steps with 2000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.037 timesteps/s, 180.075 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054751 | 0.054751 | 0.054751 | 0.0 | 0.49 Output | 0.00013448 | 0.00013448 | 0.00013448 | 0.0 | 0.00 Modify | 0.068315 | 0.068315 | 0.068315 | 0.0 | 0.62 Other | | 0.01344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16581 ave 16581 max 16581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79443e+06 ave 2.79443e+06 max 2.79443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794432 Ave neighs/atom = 1397.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145659496962, Press = 42.8236417108624 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1877000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1877000 -64992.523 -64992.523 -65058.149 -65058.149 253.98092 253.98092 51932.659 51932.659 455.18353 455.18353 1878000 -64991.891 -64991.891 -65056.863 -65056.863 251.4481 251.4481 51936.137 51936.137 -357.03153 -357.03153 Loop time of 11.0752 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.076 hours/ns, 90.292 timesteps/s, 180.584 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054504 | 0.054504 | 0.054504 | 0.0 | 0.49 Output | 3.0607e-05 | 3.0607e-05 | 3.0607e-05 | 0.0 | 0.00 Modify | 0.066344 | 0.066344 | 0.066344 | 0.0 | 0.60 Other | | 0.0134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79268e+06 ave 2.79268e+06 max 2.79268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792684 Ave neighs/atom = 1396.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145304361924, Press = 41.5397809177768 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1878000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1878000 -64991.891 -64991.891 -65056.863 -65056.863 251.4481 251.4481 51936.137 51936.137 -357.03153 -357.03153 1879000 -64993.381 -64993.381 -65057.612 -65057.612 248.58132 248.58132 51947.84 51947.84 -3960.3235 -3960.3235 Loop time of 11.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.723 timesteps/s, 181.447 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054372 | 0.054372 | 0.054372 | 0.0 | 0.49 Output | 3.0507e-05 | 3.0507e-05 | 3.0507e-05 | 0.0 | 0.00 Modify | 0.06396 | 0.06396 | 0.06396 | 0.0 | 0.58 Other | | 0.01333 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79285e+06 ave 2.79285e+06 max 2.79285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792854 Ave neighs/atom = 1396.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145343472363, Press = 43.2205383828039 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1879000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1879000 -64993.381 -64993.381 -65057.612 -65057.612 248.58132 248.58132 51947.84 51947.84 -3960.3235 -3960.3235 1880000 -64990.846 -64990.846 -65057.513 -65057.513 258.00865 258.00865 51947.943 51947.943 -4122.1566 -4122.1566 Loop time of 11.0329 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.638 timesteps/s, 181.276 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053932 | 0.053932 | 0.053932 | 0.0 | 0.49 Output | 2.9946e-05 | 2.9946e-05 | 2.9946e-05 | 0.0 | 0.00 Modify | 0.06415 | 0.06415 | 0.06415 | 0.0 | 0.58 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79215e+06 ave 2.79215e+06 max 2.79215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792154 Ave neighs/atom = 1396.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145378512098, Press = 44.6043150533754 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1880000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1880000 -64990.846 -64990.846 -65057.513 -65057.513 258.00865 258.00865 51947.943 51947.943 -4122.1566 -4122.1566 1881000 -64991.108 -64991.108 -65056.651 -65056.651 253.6591 253.6591 52006.168 52006.168 -22307.128 -22307.128 Loop time of 11.03 on 1 procs for 1000 steps with 2000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.662 timesteps/s, 181.324 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054222 | 0.054222 | 0.054222 | 0.0 | 0.49 Output | 0.00015808 | 0.00015808 | 0.00015808 | 0.0 | 0.00 Modify | 0.064749 | 0.064749 | 0.064749 | 0.0 | 0.59 Other | | 0.0133 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79197e+06 ave 2.79197e+06 max 2.79197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791972 Ave neighs/atom = 1395.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145440404606, Press = 43.1542460235154 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1881000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1881000 -64991.108 -64991.108 -65056.651 -65056.651 253.6591 253.6591 52006.168 52006.168 -22307.128 -22307.128 1882000 -64991.436 -64991.436 -65057.901 -65057.901 257.22812 257.22812 51951.137 51951.137 -5409.6813 -5409.6813 Loop time of 11.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.704 timesteps/s, 181.407 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054162 | 0.054162 | 0.054162 | 0.0 | 0.49 Output | 3.6739e-05 | 3.6739e-05 | 3.6739e-05 | 0.0 | 0.00 Modify | 0.064354 | 0.064354 | 0.064354 | 0.0 | 0.58 Other | | 0.01313 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.78944e+06 ave 2.78944e+06 max 2.78944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789438 Ave neighs/atom = 1394.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145740391644, Press = 40.7802794820224 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1882000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1882000 -64991.436 -64991.436 -65057.901 -65057.901 257.22812 257.22812 51951.137 51951.137 -5409.6813 -5409.6813 1883000 -64989.911 -64989.911 -65056.823 -65056.823 258.95483 258.95483 51938.869 51938.869 -1402.3569 -1402.3569 Loop time of 11.0327 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.640 timesteps/s, 181.279 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054724 | 0.054724 | 0.054724 | 0.0 | 0.50 Output | 4.6597e-05 | 4.6597e-05 | 4.6597e-05 | 0.0 | 0.00 Modify | 0.064647 | 0.064647 | 0.064647 | 0.0 | 0.59 Other | | 0.01355 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791918 Ave neighs/atom = 1395.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145788502582, Press = 42.7709435195393 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1883000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1883000 -64989.911 -64989.911 -65056.823 -65056.823 258.95483 258.95483 51938.869 51938.869 -1402.3569 -1402.3569 1884000 -64993.872 -64993.872 -65059.775 -65059.775 255.0533 255.0533 51932.436 51932.436 253.69715 253.69715 Loop time of 11.0328 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.639 timesteps/s, 181.278 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054353 | 0.054353 | 0.054353 | 0.0 | 0.49 Output | 3.1349e-05 | 3.1349e-05 | 3.1349e-05 | 0.0 | 0.00 Modify | 0.064551 | 0.064551 | 0.064551 | 0.0 | 0.59 Other | | 0.01325 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792464 Ave neighs/atom = 1396.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145836419848, Press = 43.701413525503 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1884000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1884000 -64993.872 -64993.872 -65059.775 -65059.775 255.0533 255.0533 51932.436 51932.436 253.69715 253.69715 1885000 -64994.164 -64994.164 -65058.641 -65058.641 249.53438 249.53438 51901.278 51901.278 10107.085 10107.085 Loop time of 11.0254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.700 timesteps/s, 181.399 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054538 | 0.054538 | 0.054538 | 0.0 | 0.49 Output | 3.756e-05 | 3.756e-05 | 3.756e-05 | 0.0 | 0.00 Modify | 0.064223 | 0.064223 | 0.064223 | 0.0 | 0.58 Other | | 0.01325 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79279e+06 ave 2.79279e+06 max 2.79279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792790 Ave neighs/atom = 1396.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145853814827, Press = 44.9033520099913 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1885000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1885000 -64994.164 -64994.164 -65058.641 -65058.641 249.53438 249.53438 51901.278 51901.278 10107.085 10107.085 1886000 -64995.995 -64995.995 -65062.127 -65062.127 255.93892 255.93892 51916.491 51916.491 4837.9242 4837.9242 Loop time of 11.0365 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.609 timesteps/s, 181.217 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054668 | 0.054668 | 0.054668 | 0.0 | 0.50 Output | 7.2025e-05 | 7.2025e-05 | 7.2025e-05 | 0.0 | 0.00 Modify | 0.06439 | 0.06439 | 0.06439 | 0.0 | 0.58 Other | | 0.01333 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571 ave 16571 max 16571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7944e+06 ave 2.7944e+06 max 2.7944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794396 Ave neighs/atom = 1397.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146029869956, Press = 44.4700569390125 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1886000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1886000 -64995.995 -64995.995 -65062.127 -65062.127 255.93892 255.93892 51916.491 51916.491 4837.9242 4837.9242 1887000 -64990.94 -64990.94 -65056.883 -65056.883 255.20614 255.20614 51918.635 51918.635 5285.5549 5285.5549 Loop time of 11.032 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.646 timesteps/s, 181.291 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054686 | 0.054686 | 0.054686 | 0.0 | 0.50 Output | 3.0096e-05 | 3.0096e-05 | 3.0096e-05 | 0.0 | 0.00 Modify | 0.064472 | 0.064472 | 0.064472 | 0.0 | 0.58 Other | | 0.01312 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79384e+06 ave 2.79384e+06 max 2.79384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793838 Ave neighs/atom = 1396.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145835121285, Press = 43.2000882743605 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1887000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1887000 -64990.94 -64990.94 -65056.883 -65056.883 255.20614 255.20614 51918.635 51918.635 5285.5549 5285.5549 1888000 -64990.797 -64990.797 -65055.746 -65055.746 251.35792 251.35792 51928.649 51928.649 2211.772 2211.772 Loop time of 11.0337 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.632 timesteps/s, 181.263 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054441 | 0.054441 | 0.054441 | 0.0 | 0.49 Output | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 | 0.0 | 0.00 Modify | 0.065131 | 0.065131 | 0.065131 | 0.0 | 0.59 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79337e+06 ave 2.79337e+06 max 2.79337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793372 Ave neighs/atom = 1396.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14605448474, Press = 42.0286366888703 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1888000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1888000 -64990.797 -64990.797 -65055.746 -65055.746 251.35792 251.35792 51928.649 51928.649 2211.772 2211.772 1889000 -64993.247 -64993.247 -65059.013 -65059.013 254.51982 254.51982 51893.892 51893.892 12612.649 12612.649 Loop time of 11.0355 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.065 hours/ns, 90.617 timesteps/s, 181.234 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054441 | 0.054441 | 0.054441 | 0.0 | 0.49 Output | 4.3963e-05 | 4.3963e-05 | 4.3963e-05 | 0.0 | 0.00 Modify | 0.064974 | 0.064974 | 0.064974 | 0.0 | 0.59 Other | | 0.01347 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16560 ave 16560 max 16560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79327e+06 ave 2.79327e+06 max 2.79327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793274 Ave neighs/atom = 1396.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146081601824, Press = 41.2384613920171 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1889000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1889000 -64993.247 -64993.247 -65059.013 -65059.013 254.51982 254.51982 51893.892 51893.892 12612.649 12612.649 1890000 -64993.137 -64993.137 -65058.113 -65058.113 251.46414 251.46414 51913.749 51913.749 6376.2983 6376.2983 Loop time of 11.0532 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.472 timesteps/s, 180.944 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.92 | 10.92 | 10.92 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054549 | 0.054549 | 0.054549 | 0.0 | 0.49 Output | 4.8571e-05 | 4.8571e-05 | 4.8571e-05 | 0.0 | 0.00 Modify | 0.064904 | 0.064904 | 0.064904 | 0.0 | 0.59 Other | | 0.01372 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79473e+06 ave 2.79473e+06 max 2.79473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794730 Ave neighs/atom = 1397.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146063957835, Press = 42.6259389844478 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1890000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1890000 -64993.137 -64993.137 -65058.113 -65058.113 251.46414 251.46414 51913.749 51913.749 6376.2983 6376.2983 1891000 -64990.19 -64990.19 -65056.124 -65056.124 255.17219 255.17219 51932.376 51932.376 692.55809 692.55809 Loop time of 11.0568 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.071 hours/ns, 90.442 timesteps/s, 180.884 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.924 | 10.924 | 10.924 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05431 | 0.05431 | 0.05431 | 0.0 | 0.49 Output | 3.1579e-05 | 3.1579e-05 | 3.1579e-05 | 0.0 | 0.00 Modify | 0.064509 | 0.064509 | 0.064509 | 0.0 | 0.58 Other | | 0.0136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79339e+06 ave 2.79339e+06 max 2.79339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793390 Ave neighs/atom = 1396.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145823270651, Press = 43.4545889571238 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1891000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1891000 -64990.19 -64990.19 -65056.124 -65056.124 255.17219 255.17219 51932.376 51932.376 692.55809 692.55809 1892000 -64992.822 -64992.822 -65057.96 -65057.96 252.09118 252.09118 51956.377 51956.377 -6844.7632 -6844.7632 Loop time of 11.0457 on 1 procs for 1000 steps with 2000 atoms Performance: 7.822 ns/day, 3.068 hours/ns, 90.533 timesteps/s, 181.065 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055171 | 0.055171 | 0.055171 | 0.0 | 0.50 Output | 3.183e-05 | 3.183e-05 | 3.183e-05 | 0.0 | 0.00 Modify | 0.064586 | 0.064586 | 0.064586 | 0.0 | 0.58 Other | | 0.01357 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79331e+06 ave 2.79331e+06 max 2.79331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793306 Ave neighs/atom = 1396.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145908728295, Press = 41.6859986268629 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1892000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1892000 -64992.822 -64992.822 -65057.96 -65057.96 252.09118 252.09118 51956.377 51956.377 -6844.7632 -6844.7632 1893000 -64991.08 -64991.08 -65056.22 -65056.22 252.09789 252.09789 51960.326 51960.326 -7754.795 -7754.795 Loop time of 11.0468 on 1 procs for 1000 steps with 2000 atoms Performance: 7.821 ns/day, 3.069 hours/ns, 90.524 timesteps/s, 181.049 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05443 | 0.05443 | 0.05443 | 0.0 | 0.49 Output | 3.1118e-05 | 3.1118e-05 | 3.1118e-05 | 0.0 | 0.00 Modify | 0.064727 | 0.064727 | 0.064727 | 0.0 | 0.59 Other | | 0.01365 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79188e+06 ave 2.79188e+06 max 2.79188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791876 Ave neighs/atom = 1395.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145752816626, Press = 41.2763030164611 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1893000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1893000 -64991.08 -64991.08 -65056.22 -65056.22 252.09789 252.09789 51960.326 51960.326 -7754.795 -7754.795 1894000 -64993.775 -64993.775 -65059.171 -65059.171 253.09066 253.09066 51985.528 51985.528 -16165.694 -16165.694 Loop time of 11.046 on 1 procs for 1000 steps with 2000 atoms Performance: 7.822 ns/day, 3.068 hours/ns, 90.531 timesteps/s, 181.061 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054319 | 0.054319 | 0.054319 | 0.0 | 0.49 Output | 4.8541e-05 | 4.8541e-05 | 4.8541e-05 | 0.0 | 0.00 Modify | 0.064811 | 0.064811 | 0.064811 | 0.0 | 0.59 Other | | 0.01352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79172e+06 ave 2.79172e+06 max 2.79172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791716 Ave neighs/atom = 1395.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145616801356, Press = 40.1556676579712 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1894000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1894000 -64993.775 -64993.775 -65059.171 -65059.171 253.09066 253.09066 51985.528 51985.528 -16165.694 -16165.694 1895000 -64993.586 -64993.586 -65057.489 -65057.489 247.31177 247.31177 51960.264 51960.264 -7966.8327 -7966.8327 Loop time of 11.024 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.711 timesteps/s, 181.422 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054507 | 0.054507 | 0.054507 | 0.0 | 0.49 Output | 4.804e-05 | 4.804e-05 | 4.804e-05 | 0.0 | 0.00 Modify | 0.065355 | 0.065355 | 0.065355 | 0.0 | 0.59 Other | | 0.01345 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79013e+06 ave 2.79013e+06 max 2.79013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790126 Ave neighs/atom = 1395.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145553153063, Press = 38.4778588098887 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1895000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1895000 -64993.586 -64993.586 -65057.489 -65057.489 247.31177 247.31177 51960.264 51960.264 -7966.8327 -7966.8327 1896000 -64993.732 -64993.732 -65058.99 -65058.99 252.55293 252.55293 51945.844 51945.844 -3870.4333 -3870.4333 Loop time of 11.0326 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.640 timesteps/s, 181.281 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05457 | 0.05457 | 0.05457 | 0.0 | 0.49 Output | 2.9636e-05 | 2.9636e-05 | 2.9636e-05 | 0.0 | 0.00 Modify | 0.065132 | 0.065132 | 0.065132 | 0.0 | 0.59 Other | | 0.01347 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79135e+06 ave 2.79135e+06 max 2.79135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791348 Ave neighs/atom = 1395.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145510470651, Press = 39.1149660675414 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1896000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1896000 -64993.732 -64993.732 -65058.99 -65058.99 252.55293 252.55293 51945.844 51945.844 -3870.4333 -3870.4333 1897000 -64992.32 -64992.32 -65056.476 -65056.476 248.2902 248.2902 51943.102 51943.102 -2410.4829 -2410.4829 Loop time of 11.0359 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.613 timesteps/s, 181.226 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054404 | 0.054404 | 0.054404 | 0.0 | 0.49 Output | 3.8222e-05 | 3.8222e-05 | 3.8222e-05 | 0.0 | 0.00 Modify | 0.064728 | 0.064728 | 0.064728 | 0.0 | 0.59 Other | | 0.01359 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7923e+06 ave 2.7923e+06 max 2.7923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792302 Ave neighs/atom = 1396.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14553457148, Press = 37.6139739544772 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1897000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1897000 -64992.32 -64992.32 -65056.476 -65056.476 248.2902 248.2902 51943.102 51943.102 -2410.4829 -2410.4829 1898000 -64991.783 -64991.783 -65056.494 -65056.494 250.43792 250.43792 51935.173 51935.173 -68.670324 -68.670324 Loop time of 11.0443 on 1 procs for 1000 steps with 2000 atoms Performance: 7.823 ns/day, 3.068 hours/ns, 90.545 timesteps/s, 181.089 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.911 | 10.911 | 10.911 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054374 | 0.054374 | 0.054374 | 0.0 | 0.49 Output | 4.7088e-05 | 4.7088e-05 | 4.7088e-05 | 0.0 | 0.00 Modify | 0.06544 | 0.06544 | 0.06544 | 0.0 | 0.59 Other | | 0.0136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79251e+06 ave 2.79251e+06 max 2.79251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792512 Ave neighs/atom = 1396.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145316302725, Press = 39.5962148914585 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1898000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1898000 -64991.783 -64991.783 -65056.494 -65056.494 250.43792 250.43792 51935.173 51935.173 -68.670324 -68.670324 1899000 -64994.518 -64994.518 -65058.596 -65058.596 247.98603 247.98603 51917.109 51917.109 5406.1322 5406.1322 Loop time of 11.025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.063 hours/ns, 90.703 timesteps/s, 181.405 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054716 | 0.054716 | 0.054716 | 0.0 | 0.50 Output | 3.0768e-05 | 3.0768e-05 | 3.0768e-05 | 0.0 | 0.00 Modify | 0.06428 | 0.06428 | 0.06428 | 0.0 | 0.58 Other | | 0.01353 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79298e+06 ave 2.79298e+06 max 2.79298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792980 Ave neighs/atom = 1396.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145581741837, Press = 39.8993021732128 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1899000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1899000 -64994.518 -64994.518 -65058.596 -65058.596 247.98603 247.98603 51917.109 51917.109 5406.1322 5406.1322 1900000 -64990.26 -64990.26 -65056.216 -65056.216 255.2571 255.2571 51896.928 51896.928 12221.351 12221.351 Loop time of 10.9928 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.054 hours/ns, 90.969 timesteps/s, 181.937 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054495 | 0.054495 | 0.054495 | 0.0 | 0.50 Output | 3.1789e-05 | 3.1789e-05 | 3.1789e-05 | 0.0 | 0.00 Modify | 0.064028 | 0.064028 | 0.064028 | 0.0 | 0.58 Other | | 0.01319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7937e+06 ave 2.7937e+06 max 2.7937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793696 Ave neighs/atom = 1396.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145705453136, Press = 41.4770149415452 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1900000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1900000 -64990.26 -64990.26 -65056.216 -65056.216 255.2571 255.2571 51896.928 51896.928 12221.351 12221.351 1901000 -64990.921 -64990.921 -65057.134 -65057.134 256.25166 256.25166 51881.13 51881.13 16888.084 16888.084 Loop time of 10.997 on 1 procs for 1000 steps with 2000 atoms Performance: 7.857 ns/day, 3.055 hours/ns, 90.934 timesteps/s, 181.868 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054327 | 0.054327 | 0.054327 | 0.0 | 0.49 Output | 3.1319e-05 | 3.1319e-05 | 3.1319e-05 | 0.0 | 0.00 Modify | 0.064379 | 0.064379 | 0.064379 | 0.0 | 0.59 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79442e+06 ave 2.79442e+06 max 2.79442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794422 Ave neighs/atom = 1397.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145689565176, Press = 42.6824373518587 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1901000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1901000 -64990.921 -64990.921 -65057.134 -65057.134 256.25166 256.25166 51881.13 51881.13 16888.084 16888.084 1902000 -64988.988 -64988.988 -65054.546 -65054.546 253.71532 253.71532 51828.54 51828.54 34094.322 34094.322 Loop time of 11.0194 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.749 timesteps/s, 181.497 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054459 | 0.054459 | 0.054459 | 0.0 | 0.49 Output | 3.0538e-05 | 3.0538e-05 | 3.0538e-05 | 0.0 | 0.00 Modify | 0.064275 | 0.064275 | 0.064275 | 0.0 | 0.58 Other | | 0.01331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16558 ave 16558 max 16558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79554e+06 ave 2.79554e+06 max 2.79554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795542 Ave neighs/atom = 1397.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145486031284, Press = 42.8983170718726 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1902000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1902000 -64988.988 -64988.988 -65054.546 -65054.546 253.71532 253.71532 51828.54 51828.54 34094.322 34094.322 1903000 -64994.158 -64994.158 -65058.226 -65058.226 247.95053 247.95053 51904.117 51904.117 9363.7147 9363.7147 Loop time of 10.9921 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.975 timesteps/s, 181.949 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054026 | 0.054026 | 0.054026 | 0.0 | 0.49 Output | 3.8522e-05 | 3.8522e-05 | 3.8522e-05 | 0.0 | 0.00 Modify | 0.063732 | 0.063732 | 0.063732 | 0.0 | 0.58 Other | | 0.01312 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79803e+06 ave 2.79803e+06 max 2.79803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2798034 Ave neighs/atom = 1399.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145453201982, Press = 42.549221718817 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1903000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1903000 -64994.158 -64994.158 -65058.226 -65058.226 247.95053 247.95053 51904.117 51904.117 9363.7147 9363.7147 1904000 -64992.14 -64992.14 -65058.591 -65058.591 257.1723 257.1723 51921.95 51921.95 3809.688 3809.688 Loop time of 10.9886 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.003 timesteps/s, 182.007 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054109 | 0.054109 | 0.054109 | 0.0 | 0.49 Output | 3.1058e-05 | 3.1058e-05 | 3.1058e-05 | 0.0 | 0.00 Modify | 0.063825 | 0.063825 | 0.063825 | 0.0 | 0.58 Other | | 0.01324 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79426e+06 ave 2.79426e+06 max 2.79426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794256 Ave neighs/atom = 1397.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145548557594, Press = 41.2646426887266 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1904000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1904000 -64992.14 -64992.14 -65058.591 -65058.591 257.1723 257.1723 51921.95 51921.95 3809.688 3809.688 1905000 -64993.431 -64993.431 -65057.178 -65057.178 246.70562 246.70562 51940.954 51940.954 -2086.6228 -2086.6228 Loop time of 10.9855 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.029 timesteps/s, 182.058 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05436 | 0.05436 | 0.05436 | 0.0 | 0.49 Output | 4.6687e-05 | 4.6687e-05 | 4.6687e-05 | 0.0 | 0.00 Modify | 0.064126 | 0.064126 | 0.064126 | 0.0 | 0.58 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79354e+06 ave 2.79354e+06 max 2.79354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793542 Ave neighs/atom = 1396.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145428856602, Press = 41.6683752468402 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1905000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1905000 -64993.431 -64993.431 -65057.178 -65057.178 246.70562 246.70562 51940.954 51940.954 -2086.6228 -2086.6228 1906000 -64987.987 -64987.987 -65055.881 -65055.881 262.75706 262.75706 51969.556 51969.556 -10624.114 -10624.114 Loop time of 10.9896 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.995 timesteps/s, 181.990 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054093 | 0.054093 | 0.054093 | 0.0 | 0.49 Output | 3.182e-05 | 3.182e-05 | 3.182e-05 | 0.0 | 0.00 Modify | 0.063708 | 0.063708 | 0.063708 | 0.0 | 0.58 Other | | 0.01318 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79232e+06 ave 2.79232e+06 max 2.79232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792316 Ave neighs/atom = 1396.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145620503716, Press = 41.3231715028461 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1906000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1906000 -64987.987 -64987.987 -65055.881 -65055.881 262.75706 262.75706 51969.556 51969.556 -10624.114 -10624.114 1907000 -64991.128 -64991.128 -65057.11 -65057.11 255.35713 255.35713 51967.101 51967.101 -10292.905 -10292.905 Loop time of 11.0023 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.890 timesteps/s, 181.780 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053818 | 0.053818 | 0.053818 | 0.0 | 0.49 Output | 3.4194e-05 | 3.4194e-05 | 3.4194e-05 | 0.0 | 0.00 Modify | 0.06429 | 0.06429 | 0.06429 | 0.0 | 0.58 Other | | 0.01316 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79118e+06 ave 2.79118e+06 max 2.79118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791178 Ave neighs/atom = 1395.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145561457572, Press = 40.6930698853784 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1907000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1907000 -64991.128 -64991.128 -65057.11 -65057.11 255.35713 255.35713 51967.101 51967.101 -10292.905 -10292.905 1908000 -64993.399 -64993.399 -65059.22 -65059.22 254.73273 254.73273 51971.099 51971.099 -11865.264 -11865.264 Loop time of 10.9868 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.019 timesteps/s, 182.037 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053989 | 0.053989 | 0.053989 | 0.0 | 0.49 Output | 3.2972e-05 | 3.2972e-05 | 3.2972e-05 | 0.0 | 0.00 Modify | 0.064556 | 0.064556 | 0.064556 | 0.0 | 0.59 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79096e+06 ave 2.79096e+06 max 2.79096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790956 Ave neighs/atom = 1395.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145493702544, Press = 39.8406275280623 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1908000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1908000 -64993.399 -64993.399 -65059.22 -65059.22 254.73273 254.73273 51971.099 51971.099 -11865.264 -11865.264 1909000 -64995.675 -64995.675 -65058.963 -65058.963 244.92929 244.92929 51984.876 51984.876 -16113.15 -16113.15 Loop time of 11.0393 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.586 timesteps/s, 181.172 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.906 | 10.906 | 10.906 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054522 | 0.054522 | 0.054522 | 0.0 | 0.49 Output | 2.9986e-05 | 2.9986e-05 | 2.9986e-05 | 0.0 | 0.00 Modify | 0.06473 | 0.06473 | 0.06473 | 0.0 | 0.59 Other | | 0.01361 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79084e+06 ave 2.79084e+06 max 2.79084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790844 Ave neighs/atom = 1395.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145496780413, Press = 38.1965050851584 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1909000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1909000 -64995.675 -64995.675 -65058.963 -65058.963 244.92929 244.92929 51984.876 51984.876 -16113.15 -16113.15 1910000 -64990.368 -64990.368 -65056.246 -65056.246 254.95377 254.95377 51961.872 51961.872 -8156.9923 -8156.9923 Loop time of 11.0245 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.707 timesteps/s, 181.415 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053894 | 0.053894 | 0.053894 | 0.0 | 0.49 Output | 2.9455e-05 | 2.9455e-05 | 2.9455e-05 | 0.0 | 0.00 Modify | 0.064662 | 0.064662 | 0.064662 | 0.0 | 0.59 Other | | 0.01348 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79053e+06 ave 2.79053e+06 max 2.79053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790526 Ave neighs/atom = 1395.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145699502735, Press = 38.830374093906 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1910000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1910000 -64990.368 -64990.368 -65056.246 -65056.246 254.95377 254.95377 51961.872 51961.872 -8156.9923 -8156.9923 1911000 -64990.269 -64990.269 -65056.559 -65056.559 256.5487 256.5487 51955.734 51955.734 -6567.9908 -6567.9908 Loop time of 11.0254 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.699 timesteps/s, 181.399 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054086 | 0.054086 | 0.054086 | 0.0 | 0.49 Output | 3.0006e-05 | 3.0006e-05 | 3.0006e-05 | 0.0 | 0.00 Modify | 0.064306 | 0.064306 | 0.064306 | 0.0 | 0.58 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79161e+06 ave 2.79161e+06 max 2.79161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791606 Ave neighs/atom = 1395.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145658430886, Press = 39.5838577804473 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1911000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1911000 -64990.269 -64990.269 -65056.559 -65056.559 256.5487 256.5487 51955.734 51955.734 -6567.9908 -6567.9908 1912000 -64992.707 -64992.707 -65056.742 -65056.742 247.82073 247.82073 51930.398 51930.398 1176.258 1176.258 Loop time of 11.0335 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.633 timesteps/s, 181.267 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054367 | 0.054367 | 0.054367 | 0.0 | 0.49 Output | 2.9916e-05 | 2.9916e-05 | 2.9916e-05 | 0.0 | 0.00 Modify | 0.065005 | 0.065005 | 0.065005 | 0.0 | 0.59 Other | | 0.01354 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79185e+06 ave 2.79185e+06 max 2.79185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791846 Ave neighs/atom = 1395.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145640898356, Press = 39.1835111229678 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1912000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1912000 -64992.707 -64992.707 -65056.742 -65056.742 247.82073 247.82073 51930.398 51930.398 1176.258 1176.258 1913000 -64994.295 -64994.295 -65058.195 -65058.195 247.2991 247.2991 51919.737 51919.737 4558.7798 4558.7798 Loop time of 11.012 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.810 timesteps/s, 181.619 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054669 | 0.054669 | 0.054669 | 0.0 | 0.50 Output | 2.9085e-05 | 2.9085e-05 | 2.9085e-05 | 0.0 | 0.00 Modify | 0.064485 | 0.064485 | 0.064485 | 0.0 | 0.59 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79312e+06 ave 2.79312e+06 max 2.79312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793122 Ave neighs/atom = 1396.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145212613602, Press = 37.8790425637529 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1913000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1913000 -64994.295 -64994.295 -65058.195 -65058.195 247.2991 247.2991 51919.737 51919.737 4558.7798 4558.7798 1914000 -64994.296 -64994.296 -65058.792 -65058.792 249.60601 249.60601 51931.586 51931.586 692.54397 692.54397 Loop time of 11.0157 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.779 timesteps/s, 181.558 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054256 | 0.054256 | 0.054256 | 0.0 | 0.49 Output | 2.9756e-05 | 2.9756e-05 | 2.9756e-05 | 0.0 | 0.00 Modify | 0.063943 | 0.063943 | 0.063943 | 0.0 | 0.58 Other | | 0.0132 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16569 ave 16569 max 16569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79347e+06 ave 2.79347e+06 max 2.79347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793466 Ave neighs/atom = 1396.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145261881456, Press = 36.9511107847234 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1914000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1914000 -64994.296 -64994.296 -65058.792 -65058.792 249.60601 249.60601 51931.586 51931.586 692.54397 692.54397 1915000 -64993.404 -64993.404 -65057.828 -65057.828 249.32769 249.32769 51923.623 51923.623 3542.3665 3542.3665 Loop time of 11.0239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.712 timesteps/s, 181.424 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053829 | 0.053829 | 0.053829 | 0.0 | 0.49 Output | 3.0987e-05 | 3.0987e-05 | 3.0987e-05 | 0.0 | 0.00 Modify | 0.064441 | 0.064441 | 0.064441 | 0.0 | 0.58 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79297e+06 ave 2.79297e+06 max 2.79297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792966 Ave neighs/atom = 1396.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145282284282, Press = 35.4278348174716 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1915000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1915000 -64993.404 -64993.404 -65057.828 -65057.828 249.32769 249.32769 51923.623 51923.623 3542.3665 3542.3665 1916000 -64995.248 -64995.248 -65059.995 -65059.995 250.57948 250.57948 51913.742 51913.742 6079.6779 6079.6779 Loop time of 11.0282 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.063 hours/ns, 90.677 timesteps/s, 181.354 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054283 | 0.054283 | 0.054283 | 0.0 | 0.49 Output | 4.9142e-05 | 4.9142e-05 | 4.9142e-05 | 0.0 | 0.00 Modify | 0.064855 | 0.064855 | 0.064855 | 0.0 | 0.59 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79315e+06 ave 2.79315e+06 max 2.79315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793150 Ave neighs/atom = 1396.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145045950686, Press = 33.7780558528029 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1916000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1916000 -64995.248 -64995.248 -65059.995 -65059.995 250.57948 250.57948 51913.742 51913.742 6079.6779 6079.6779 1917000 -64991.857 -64991.857 -65057.998 -65057.998 255.97211 255.97211 51924.386 51924.386 3292.1055 3292.1055 Loop time of 11.0142 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.792 timesteps/s, 181.583 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054447 | 0.054447 | 0.054447 | 0.0 | 0.49 Output | 3.1919e-05 | 3.1919e-05 | 3.1919e-05 | 0.0 | 0.00 Modify | 0.064578 | 0.064578 | 0.064578 | 0.0 | 0.59 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79378e+06 ave 2.79378e+06 max 2.79378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793778 Ave neighs/atom = 1396.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144921585283, Press = 33.5193583378396 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1917000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1917000 -64991.857 -64991.857 -65057.998 -65057.998 255.97211 255.97211 51924.386 51924.386 3292.1055 3292.1055 1918000 -64992.121 -64992.121 -65056.638 -65056.638 249.68927 249.68927 51917.866 51917.866 5324.4519 5324.4519 Loop time of 10.9974 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.931 timesteps/s, 181.861 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053917 | 0.053917 | 0.053917 | 0.0 | 0.49 Output | 2.9174e-05 | 2.9174e-05 | 2.9174e-05 | 0.0 | 0.00 Modify | 0.06385 | 0.06385 | 0.06385 | 0.0 | 0.58 Other | | 0.01321 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79346e+06 ave 2.79346e+06 max 2.79346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793464 Ave neighs/atom = 1396.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14498061266, Press = 33.2172255715818 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1918000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1918000 -64992.121 -64992.121 -65056.638 -65056.638 249.68927 249.68927 51917.866 51917.866 5324.4519 5324.4519 1919000 -64992.777 -64992.777 -65056.85 -65056.85 247.96833 247.96833 51938.573 51938.573 -1099.3749 -1099.3749 Loop time of 11.0163 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.775 timesteps/s, 181.550 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054286 | 0.054286 | 0.054286 | 0.0 | 0.49 Output | 3.0106e-05 | 3.0106e-05 | 3.0106e-05 | 0.0 | 0.00 Modify | 0.064531 | 0.064531 | 0.064531 | 0.0 | 0.59 Other | | 0.01338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79368e+06 ave 2.79368e+06 max 2.79368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793682 Ave neighs/atom = 1396.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145019217202, Press = 34.3613980013913 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1919000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1919000 -64992.777 -64992.777 -65056.85 -65056.85 247.96833 247.96833 51938.573 51938.573 -1099.3749 -1099.3749 1920000 -64991.605 -64991.605 -65058.49 -65058.49 258.84988 258.84988 51966.006 51966.006 -9885.4999 -9885.4999 Loop time of 10.9874 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.014 timesteps/s, 182.027 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054116 | 0.054116 | 0.054116 | 0.0 | 0.49 Output | 3.1238e-05 | 3.1238e-05 | 3.1238e-05 | 0.0 | 0.00 Modify | 0.063832 | 0.063832 | 0.063832 | 0.0 | 0.58 Other | | 0.01319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79275e+06 ave 2.79275e+06 max 2.79275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792748 Ave neighs/atom = 1396.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144608213528, Press = 33.09604315692 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1920000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1920000 -64991.605 -64991.605 -65058.49 -65058.49 258.84988 258.84988 51966.006 51966.006 -9885.4999 -9885.4999 1921000 -64988.776 -64988.776 -65054.826 -65054.826 255.61903 255.61903 51965.873 51965.873 -9151.2131 -9151.2131 Loop time of 10.9809 on 1 procs for 1000 steps with 2000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.067 timesteps/s, 182.134 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054199 | 0.054199 | 0.054199 | 0.0 | 0.49 Output | 3.0617e-05 | 3.0617e-05 | 3.0617e-05 | 0.0 | 0.00 Modify | 0.063985 | 0.063985 | 0.063985 | 0.0 | 0.58 Other | | 0.01341 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79134e+06 ave 2.79134e+06 max 2.79134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791342 Ave neighs/atom = 1395.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144646766905, Press = 32.424913123482 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1921000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1921000 -64988.776 -64988.776 -65054.826 -65054.826 255.61903 255.61903 51965.873 51965.873 -9151.2131 -9151.2131 1922000 -64990.036 -64990.036 -65054.768 -65054.768 250.51928 250.51928 51987.273 51987.273 -16005.43 -16005.43 Loop time of 10.9945 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.954 timesteps/s, 181.909 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054521 | 0.054521 | 0.054521 | 0.0 | 0.50 Output | 3.0547e-05 | 3.0547e-05 | 3.0547e-05 | 0.0 | 0.00 Modify | 0.064232 | 0.064232 | 0.064232 | 0.0 | 0.58 Other | | 0.01327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79128e+06 ave 2.79128e+06 max 2.79128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791284 Ave neighs/atom = 1395.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145057356946, Press = 31.2995333978471 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1922000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1922000 -64990.036 -64990.036 -65054.768 -65054.768 250.51928 250.51928 51987.273 51987.273 -16005.43 -16005.43 1923000 -64986.879 -64986.879 -65054.76 -65054.76 262.70478 262.70478 51978.445 51978.445 -13067.927 -13067.927 Loop time of 10.9726 on 1 procs for 1000 steps with 2000 atoms Performance: 7.874 ns/day, 3.048 hours/ns, 91.136 timesteps/s, 182.272 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054211 | 0.054211 | 0.054211 | 0.0 | 0.49 Output | 2.9555e-05 | 2.9555e-05 | 2.9555e-05 | 0.0 | 0.00 Modify | 0.063699 | 0.063699 | 0.063699 | 0.0 | 0.58 Other | | 0.01317 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79025e+06 ave 2.79025e+06 max 2.79025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790252 Ave neighs/atom = 1395.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144994965997, Press = 29.0321758481267 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1923000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1923000 -64986.879 -64986.879 -65054.76 -65054.76 262.70478 262.70478 51978.445 51978.445 -13067.927 -13067.927 1924000 -64994.761 -64994.761 -65057.291 -65057.291 241.99799 241.99799 51993.466 51993.466 -18562.271 -18562.271 Loop time of 10.9804 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.071 timesteps/s, 182.142 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054168 | 0.054168 | 0.054168 | 0.0 | 0.49 Output | 2.9656e-05 | 2.9656e-05 | 2.9656e-05 | 0.0 | 0.00 Modify | 0.063485 | 0.063485 | 0.063485 | 0.0 | 0.58 Other | | 0.01309 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7906e+06 ave 2.7906e+06 max 2.7906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790596 Ave neighs/atom = 1395.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14509253103, Press = 29.197053115608 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1924000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1924000 -64994.761 -64994.761 -65057.291 -65057.291 241.99799 241.99799 51993.466 51993.466 -18562.271 -18562.271 1925000 -64988.941 -64988.941 -65053.825 -65053.825 251.10968 251.10968 51953.555 51953.555 -5304.7358 -5304.7358 Loop time of 10.9862 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.024 timesteps/s, 182.047 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054101 | 0.054101 | 0.054101 | 0.0 | 0.49 Output | 3.0878e-05 | 3.0878e-05 | 3.0878e-05 | 0.0 | 0.00 Modify | 0.063813 | 0.063813 | 0.063813 | 0.0 | 0.58 Other | | 0.01321 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79016e+06 ave 2.79016e+06 max 2.79016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790162 Ave neighs/atom = 1395.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145456320707, Press = 29.0493489346127 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1925000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1925000 -64988.941 -64988.941 -65053.825 -65053.825 251.10968 251.10968 51953.555 51953.555 -5304.7358 -5304.7358 1926000 -64993.778 -64993.778 -65057.512 -65057.512 246.65751 246.65751 51936.003 51936.003 -183.4082 -183.4082 Loop time of 10.9935 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.963 timesteps/s, 181.926 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054275 | 0.054275 | 0.054275 | 0.0 | 0.49 Output | 6.6054e-05 | 6.6054e-05 | 6.6054e-05 | 0.0 | 0.00 Modify | 0.064157 | 0.064157 | 0.064157 | 0.0 | 0.58 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79168e+06 ave 2.79168e+06 max 2.79168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791678 Ave neighs/atom = 1395.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145457683418, Press = 28.6190191078709 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1926000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1926000 -64993.778 -64993.778 -65057.512 -65057.512 246.65751 246.65751 51936.003 51936.003 -183.4082 -183.4082 1927000 -64990.727 -64990.727 -65057.138 -65057.138 257.01514 257.01514 51922.388 51922.388 3733.2175 3733.2175 Loop time of 10.9846 on 1 procs for 1000 steps with 2000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.036 timesteps/s, 182.072 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054474 | 0.054474 | 0.054474 | 0.0 | 0.50 Output | 4.8461e-05 | 4.8461e-05 | 4.8461e-05 | 0.0 | 0.00 Modify | 0.064251 | 0.064251 | 0.064251 | 0.0 | 0.58 Other | | 0.01325 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79284e+06 ave 2.79284e+06 max 2.79284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792842 Ave neighs/atom = 1396.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145444207463, Press = 28.5910251729687 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1927000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1927000 -64990.727 -64990.727 -65057.138 -65057.138 257.01514 257.01514 51922.388 51922.388 3733.2175 3733.2175 1928000 -64992.314 -64992.314 -65056.87 -65056.87 249.837 249.837 51893.704 51893.704 13051.502 13051.502 Loop time of 10.9863 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.023 timesteps/s, 182.045 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054126 | 0.054126 | 0.054126 | 0.0 | 0.49 Output | 3.2981e-05 | 3.2981e-05 | 3.2981e-05 | 0.0 | 0.00 Modify | 0.063958 | 0.063958 | 0.063958 | 0.0 | 0.58 Other | | 0.01317 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79347e+06 ave 2.79347e+06 max 2.79347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793466 Ave neighs/atom = 1396.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145470528698, Press = 29.0533311069865 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1928000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1928000 -64992.314 -64992.314 -65056.87 -65056.87 249.837 249.837 51893.704 51893.704 13051.502 13051.502 1929000 -64992.555 -64992.555 -65055.646 -65055.646 244.16943 244.16943 51903.993 51903.993 9703.5277 9703.5277 Loop time of 10.9903 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.989 timesteps/s, 181.979 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054235 | 0.054235 | 0.054235 | 0.0 | 0.49 Output | 3.0537e-05 | 3.0537e-05 | 3.0537e-05 | 0.0 | 0.00 Modify | 0.064128 | 0.064128 | 0.064128 | 0.0 | 0.58 Other | | 0.01317 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79475e+06 ave 2.79475e+06 max 2.79475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794748 Ave neighs/atom = 1397.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145253990598, Press = 27.8810482574192 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1929000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1929000 -64992.555 -64992.555 -65055.646 -65055.646 244.16943 244.16943 51903.993 51903.993 9703.5277 9703.5277 1930000 -64993.001 -64993.001 -65056.89 -65056.89 247.25595 247.25595 51913.967 51913.967 6635.3845 6635.3845 Loop time of 11.0016 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.896 timesteps/s, 181.792 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054048 | 0.054048 | 0.054048 | 0.0 | 0.49 Output | 8.2805e-05 | 8.2805e-05 | 8.2805e-05 | 0.0 | 0.00 Modify | 0.064171 | 0.064171 | 0.064171 | 0.0 | 0.58 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79435e+06 ave 2.79435e+06 max 2.79435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794348 Ave neighs/atom = 1397.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145227068995, Press = 29.4700491757272 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1930000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1930000 -64993.001 -64993.001 -65056.89 -65056.89 247.25595 247.25595 51913.967 51913.967 6635.3845 6635.3845 1931000 -64992.868 -64992.868 -65058.718 -65058.718 254.84552 254.84552 51921.133 51921.133 4063.5738 4063.5738 Loop time of 10.9867 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.019 timesteps/s, 182.037 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054418 | 0.054418 | 0.054418 | 0.0 | 0.50 Output | 3.214e-05 | 3.214e-05 | 3.214e-05 | 0.0 | 0.00 Modify | 0.063764 | 0.063764 | 0.063764 | 0.0 | 0.58 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79384e+06 ave 2.79384e+06 max 2.79384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793838 Ave neighs/atom = 1396.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14521500854, Press = 27.5601089694754 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1931000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1931000 -64992.868 -64992.868 -65058.718 -65058.718 254.84552 254.84552 51921.133 51921.133 4063.5738 4063.5738 1932000 -64995.086 -64995.086 -65059.523 -65059.523 249.37619 249.37619 51883.203 51883.203 15883.166 15883.166 Loop time of 10.9989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.918 timesteps/s, 181.836 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.867 | 10.867 | 10.867 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054206 | 0.054206 | 0.054206 | 0.0 | 0.49 Output | 4.2289e-05 | 4.2289e-05 | 4.2289e-05 | 0.0 | 0.00 Modify | 0.06401 | 0.06401 | 0.06401 | 0.0 | 0.58 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7935e+06 ave 2.7935e+06 max 2.7935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793500 Ave neighs/atom = 1396.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145065750043, Press = 26.802864374335 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1932000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1932000 -64995.086 -64995.086 -65059.523 -65059.523 249.37619 249.37619 51883.203 51883.203 15883.166 15883.166 1933000 -64991.668 -64991.668 -65057.635 -65057.635 255.2965 255.2965 51916.784 51916.784 5584.3008 5584.3008 Loop time of 10.9854 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.030 timesteps/s, 182.059 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054334 | 0.054334 | 0.054334 | 0.0 | 0.49 Output | 3.0938e-05 | 3.0938e-05 | 3.0938e-05 | 0.0 | 0.00 Modify | 0.064211 | 0.064211 | 0.064211 | 0.0 | 0.58 Other | | 0.01315 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79533e+06 ave 2.79533e+06 max 2.79533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795326 Ave neighs/atom = 1397.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14539361518, Press = 27.9136495202518 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1933000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1933000 -64991.668 -64991.668 -65057.635 -65057.635 255.2965 255.2965 51916.784 51916.784 5584.3008 5584.3008 1934000 -64994.418 -64994.418 -65058.507 -65058.507 248.03208 248.03208 51936.518 51936.518 -778.58523 -778.58523 Loop time of 10.991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.983 timesteps/s, 181.966 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054143 | 0.054143 | 0.054143 | 0.0 | 0.49 Output | 3.0968e-05 | 3.0968e-05 | 3.0968e-05 | 0.0 | 0.00 Modify | 0.064171 | 0.064171 | 0.064171 | 0.0 | 0.58 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79369e+06 ave 2.79369e+06 max 2.79369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793688 Ave neighs/atom = 1396.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145499845248, Press = 29.0110510588199 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1934000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1934000 -64994.418 -64994.418 -65058.507 -65058.507 248.03208 248.03208 51936.518 51936.518 -778.58523 -778.58523 1935000 -64992.287 -64992.287 -65057.126 -65057.126 250.93322 250.93322 51945.729 51945.729 -3349.6746 -3349.6746 Loop time of 11.0035 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.880 timesteps/s, 181.760 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054122 | 0.054122 | 0.054122 | 0.0 | 0.49 Output | 3.5467e-05 | 3.5467e-05 | 3.5467e-05 | 0.0 | 0.00 Modify | 0.063989 | 0.063989 | 0.063989 | 0.0 | 0.58 Other | | 0.01344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79303e+06 ave 2.79303e+06 max 2.79303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793026 Ave neighs/atom = 1396.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145558336297, Press = 31.4005910372265 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1935000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1935000 -64992.287 -64992.287 -65057.126 -65057.126 250.93322 250.93322 51945.729 51945.729 -3349.6746 -3349.6746 1936000 -64991.568 -64991.568 -65057.845 -65057.845 256.49676 256.49676 51971.608 51971.608 -11683.903 -11683.903 Loop time of 10.9943 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.956 timesteps/s, 181.913 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054561 | 0.054561 | 0.054561 | 0.0 | 0.50 Output | 3.1199e-05 | 3.1199e-05 | 3.1199e-05 | 0.0 | 0.00 Modify | 0.064055 | 0.064055 | 0.064055 | 0.0 | 0.58 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79226e+06 ave 2.79226e+06 max 2.79226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792260 Ave neighs/atom = 1396.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145669507851, Press = 31.9556530228429 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1936000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1936000 -64991.568 -64991.568 -65057.845 -65057.845 256.49676 256.49676 51971.608 51971.608 -11683.903 -11683.903 1937000 -64992.267 -64992.267 -65057.672 -65057.672 253.12289 253.12289 51954.297 51954.297 -6194.5735 -6194.5735 Loop time of 11.021 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.736 timesteps/s, 181.472 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054067 | 0.054067 | 0.054067 | 0.0 | 0.49 Output | 4.5986e-05 | 4.5986e-05 | 4.5986e-05 | 0.0 | 0.00 Modify | 0.064624 | 0.064624 | 0.064624 | 0.0 | 0.59 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79097e+06 ave 2.79097e+06 max 2.79097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790966 Ave neighs/atom = 1395.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145685461938, Press = 30.7024992093482 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1937000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1937000 -64992.267 -64992.267 -65057.672 -65057.672 253.12289 253.12289 51954.297 51954.297 -6194.5735 -6194.5735 1938000 -64992.968 -64992.968 -65057.944 -65057.944 251.46279 251.46279 51985.039 51985.039 -15945.688 -15945.688 Loop time of 11.0196 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.748 timesteps/s, 181.495 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054055 | 0.054055 | 0.054055 | 0.0 | 0.49 Output | 3.0607e-05 | 3.0607e-05 | 3.0607e-05 | 0.0 | 0.00 Modify | 0.064514 | 0.064514 | 0.064514 | 0.0 | 0.59 Other | | 0.01341 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79214e+06 ave 2.79214e+06 max 2.79214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792138 Ave neighs/atom = 1396.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145847650469, Press = 29.3663109267723 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1938000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1938000 -64992.968 -64992.968 -65057.944 -65057.944 251.46279 251.46279 51985.039 51985.039 -15945.688 -15945.688 1939000 -64991.322 -64991.322 -65056.936 -65056.936 253.93499 253.93499 51983.872 51983.872 -15159.149 -15159.149 Loop time of 11.0343 on 1 procs for 1000 steps with 2000 atoms Performance: 7.830 ns/day, 3.065 hours/ns, 90.626 timesteps/s, 181.252 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054906 | 0.054906 | 0.054906 | 0.0 | 0.50 Output | 2.9435e-05 | 2.9435e-05 | 2.9435e-05 | 0.0 | 0.00 Modify | 0.064946 | 0.064946 | 0.064946 | 0.0 | 0.59 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79032e+06 ave 2.79032e+06 max 2.79032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790320 Ave neighs/atom = 1395.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145837493059, Press = 26.7772015707198 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1939000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1939000 -64991.322 -64991.322 -65056.936 -65056.936 253.93499 253.93499 51983.872 51983.872 -15159.149 -15159.149 1940000 -64990.926 -64990.926 -65055.789 -65055.789 251.02818 251.02818 51941.131 51941.131 -1863.9614 -1863.9614 Loop time of 11.0105 on 1 procs for 1000 steps with 2000 atoms Performance: 7.847 ns/day, 3.058 hours/ns, 90.822 timesteps/s, 181.645 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.878 | 10.878 | 10.878 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054358 | 0.054358 | 0.054358 | 0.0 | 0.49 Output | 2.8713e-05 | 2.8713e-05 | 2.8713e-05 | 0.0 | 0.00 Modify | 0.064575 | 0.064575 | 0.064575 | 0.0 | 0.59 Other | | 0.01336 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16527 ave 16527 max 16527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79036e+06 ave 2.79036e+06 max 2.79036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790360 Ave neighs/atom = 1395.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14584872224, Press = 25.4065349276559 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1940000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1940000 -64990.926 -64990.926 -65055.789 -65055.789 251.02818 251.02818 51941.131 51941.131 -1863.9614 -1863.9614 1941000 -64992.064 -64992.064 -65054.662 -65054.662 242.25987 242.25987 51934.724 51934.724 582.27279 582.27279 Loop time of 10.9982 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.924 timesteps/s, 181.847 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054451 | 0.054451 | 0.054451 | 0.0 | 0.50 Output | 3.0748e-05 | 3.0748e-05 | 3.0748e-05 | 0.0 | 0.00 Modify | 0.064638 | 0.064638 | 0.064638 | 0.0 | 0.59 Other | | 0.01323 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79243e+06 ave 2.79243e+06 max 2.79243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792428 Ave neighs/atom = 1396.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145969572907, Press = 26.6643033765568 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1941000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1941000 -64992.064 -64992.064 -65054.662 -65054.662 242.25987 242.25987 51934.724 51934.724 582.27279 582.27279 1942000 -64987.794 -64987.794 -65054.445 -65054.445 257.94278 257.94278 51905.035 51905.035 9992.9313 9992.9313 Loop time of 10.9947 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.953 timesteps/s, 181.906 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054013 | 0.054013 | 0.054013 | 0.0 | 0.49 Output | 3.1389e-05 | 3.1389e-05 | 3.1389e-05 | 0.0 | 0.00 Modify | 0.063862 | 0.063862 | 0.063862 | 0.0 | 0.58 Other | | 0.01313 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79278e+06 ave 2.79278e+06 max 2.79278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792776 Ave neighs/atom = 1396.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145649503967, Press = 27.2454201159103 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1942000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1942000 -64987.794 -64987.794 -65054.445 -65054.445 257.94278 257.94278 51905.035 51905.035 9992.9313 9992.9313 1943000 -64992.539 -64992.539 -65056.853 -65056.853 248.90253 248.90253 51898.467 51898.467 11231.987 11231.987 Loop time of 11.0282 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.063 hours/ns, 90.677 timesteps/s, 181.353 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054403 | 0.054403 | 0.054403 | 0.0 | 0.49 Output | 6.9459e-05 | 6.9459e-05 | 6.9459e-05 | 0.0 | 0.00 Modify | 0.065634 | 0.065634 | 0.065634 | 0.0 | 0.60 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79434e+06 ave 2.79434e+06 max 2.79434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794342 Ave neighs/atom = 1397.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145455675339, Press = 26.6223160742017 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1943000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1943000 -64992.539 -64992.539 -65056.853 -65056.853 248.90253 248.90253 51898.467 51898.467 11231.987 11231.987 1944000 -64991.731 -64991.731 -65056.759 -65056.759 251.6654 251.6654 51904.163 51904.163 9571.1704 9571.1704 Loop time of 11.0343 on 1 procs for 1000 steps with 2000 atoms Performance: 7.830 ns/day, 3.065 hours/ns, 90.626 timesteps/s, 181.252 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054597 | 0.054597 | 0.054597 | 0.0 | 0.49 Output | 0.00012785 | 0.00012785 | 0.00012785 | 0.0 | 0.00 Modify | 0.06522 | 0.06522 | 0.06522 | 0.0 | 0.59 Other | | 0.01355 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79459e+06 ave 2.79459e+06 max 2.79459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794590 Ave neighs/atom = 1397.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145565267483, Press = 26.8904792358189 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1944000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1944000 -64991.731 -64991.731 -65056.759 -65056.759 251.6654 251.6654 51904.163 51904.163 9571.1704 9571.1704 1945000 -64992.449 -64992.449 -65056.576 -65056.576 248.17662 248.17662 51912.628 51912.628 6974.7373 6974.7373 Loop time of 11.04 on 1 procs for 1000 steps with 2000 atoms Performance: 7.826 ns/day, 3.067 hours/ns, 90.580 timesteps/s, 181.160 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054282 | 0.054282 | 0.054282 | 0.0 | 0.49 Output | 3.0487e-05 | 3.0487e-05 | 3.0487e-05 | 0.0 | 0.00 Modify | 0.064922 | 0.064922 | 0.064922 | 0.0 | 0.59 Other | | 0.01341 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79463e+06 ave 2.79463e+06 max 2.79463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794626 Ave neighs/atom = 1397.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145586997254, Press = 27.4843881471678 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1945000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1945000 -64992.449 -64992.449 -65056.576 -65056.576 248.17662 248.17662 51912.628 51912.628 6974.7373 6974.7373 1946000 -64993.778 -64993.778 -65057.282 -65057.282 245.76534 245.76534 51895.933 51895.933 12124.516 12124.516 Loop time of 11.046 on 1 procs for 1000 steps with 2000 atoms Performance: 7.822 ns/day, 3.068 hours/ns, 90.530 timesteps/s, 181.061 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054873 | 0.054873 | 0.054873 | 0.0 | 0.50 Output | 3.0527e-05 | 3.0527e-05 | 3.0527e-05 | 0.0 | 0.00 Modify | 0.065017 | 0.065017 | 0.065017 | 0.0 | 0.59 Other | | 0.01369 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79383e+06 ave 2.79383e+06 max 2.79383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793828 Ave neighs/atom = 1396.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145761339615, Press = 28.0575625311432 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1946000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1946000 -64993.778 -64993.778 -65057.282 -65057.282 245.76534 245.76534 51895.933 51895.933 12124.516 12124.516 1947000 -64996.028 -64996.028 -65058.191 -65058.191 240.57495 240.57495 51920.348 51920.348 4123.7023 4123.7023 Loop time of 11.0521 on 1 procs for 1000 steps with 2000 atoms Performance: 7.818 ns/day, 3.070 hours/ns, 90.481 timesteps/s, 180.962 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054504 | 0.054504 | 0.054504 | 0.0 | 0.49 Output | 4.5345e-05 | 4.5345e-05 | 4.5345e-05 | 0.0 | 0.00 Modify | 0.064704 | 0.064704 | 0.064704 | 0.0 | 0.59 Other | | 0.01338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79477e+06 ave 2.79477e+06 max 2.79477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794774 Ave neighs/atom = 1397.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145704899213, Press = 27.7473099881102 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1947000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1947000 -64996.028 -64996.028 -65058.191 -65058.191 240.57495 240.57495 51920.348 51920.348 4123.7023 4123.7023 1948000 -64992.806 -64992.806 -65056.502 -65056.502 246.50747 246.50747 51921.504 51921.504 4426.2251 4426.2251 Loop time of 11.0406 on 1 procs for 1000 steps with 2000 atoms Performance: 7.826 ns/day, 3.067 hours/ns, 90.575 timesteps/s, 181.150 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054509 | 0.054509 | 0.054509 | 0.0 | 0.49 Output | 4.4253e-05 | 4.4253e-05 | 4.4253e-05 | 0.0 | 0.00 Modify | 0.065161 | 0.065161 | 0.065161 | 0.0 | 0.59 Other | | 0.01354 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79347e+06 ave 2.79347e+06 max 2.79347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793466 Ave neighs/atom = 1396.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145564945806, Press = 27.4016191202606 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1948000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1948000 -64992.806 -64992.806 -65056.502 -65056.502 246.50747 246.50747 51921.504 51921.504 4426.2251 4426.2251 1949000 -64992.497 -64992.497 -65057.05 -65057.05 249.82743 249.82743 51953.825 51953.825 -5837.8331 -5837.8331 Loop time of 11.0387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.590 timesteps/s, 181.180 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.906 | 10.906 | 10.906 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054722 | 0.054722 | 0.054722 | 0.0 | 0.50 Output | 3.0266e-05 | 3.0266e-05 | 3.0266e-05 | 0.0 | 0.00 Modify | 0.065123 | 0.065123 | 0.065123 | 0.0 | 0.59 Other | | 0.0133 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79332e+06 ave 2.79332e+06 max 2.79332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793324 Ave neighs/atom = 1396.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145407642287, Press = 27.4441962071018 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1949000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1949000 -64992.497 -64992.497 -65057.05 -65057.05 249.82743 249.82743 51953.825 51953.825 -5837.8331 -5837.8331 1950000 -64992.614 -64992.614 -65057.375 -65057.375 250.63248 250.63248 51979.23 51979.23 -13989.576 -13989.576 Loop time of 11.0341 on 1 procs for 1000 steps with 2000 atoms Performance: 7.830 ns/day, 3.065 hours/ns, 90.628 timesteps/s, 181.256 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054401 | 0.054401 | 0.054401 | 0.0 | 0.49 Output | 3.0767e-05 | 3.0767e-05 | 3.0767e-05 | 0.0 | 0.00 Modify | 0.064799 | 0.064799 | 0.064799 | 0.0 | 0.59 Other | | 0.01338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79228e+06 ave 2.79228e+06 max 2.79228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792278 Ave neighs/atom = 1396.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145375888468, Press = 27.755574398171 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1950000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1950000 -64992.614 -64992.614 -65057.375 -65057.375 250.63248 250.63248 51979.23 51979.23 -13989.576 -13989.576 1951000 -64993.528 -64993.528 -65057.497 -65057.497 247.56737 247.56737 51985.375 51985.375 -15772.798 -15772.798 Loop time of 11.037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.828 ns/day, 3.066 hours/ns, 90.604 timesteps/s, 181.208 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054846 | 0.054846 | 0.054846 | 0.0 | 0.50 Output | 3.1189e-05 | 3.1189e-05 | 3.1189e-05 | 0.0 | 0.00 Modify | 0.064692 | 0.064692 | 0.064692 | 0.0 | 0.59 Other | | 0.01357 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7906e+06 ave 2.7906e+06 max 2.7906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790598 Ave neighs/atom = 1395.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145252293193, Press = 27.7017440366399 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1951000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1951000 -64993.528 -64993.528 -65057.497 -65057.497 247.56737 247.56737 51985.375 51985.375 -15772.798 -15772.798 1952000 -64992.059 -64992.059 -65057.791 -65057.791 254.39029 254.39029 51950.419 51950.419 -4834.0108 -4834.0108 Loop time of 11.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 7.830 ns/day, 3.065 hours/ns, 90.630 timesteps/s, 181.260 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054622 | 0.054622 | 0.054622 | 0.0 | 0.50 Output | 2.9876e-05 | 2.9876e-05 | 2.9876e-05 | 0.0 | 0.00 Modify | 0.065242 | 0.065242 | 0.065242 | 0.0 | 0.59 Other | | 0.01363 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79029e+06 ave 2.79029e+06 max 2.79029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790292 Ave neighs/atom = 1395.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145193360881, Press = 27.0424018095596 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1952000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1952000 -64992.059 -64992.059 -65057.791 -65057.791 254.39029 254.39029 51950.419 51950.419 -4834.0108 -4834.0108 1953000 -64990.187 -64990.187 -65056.803 -65056.803 257.81255 257.81255 51947.797 51947.797 -3958.9842 -3958.9842 Loop time of 11.0436 on 1 procs for 1000 steps with 2000 atoms Performance: 7.824 ns/day, 3.068 hours/ns, 90.550 timesteps/s, 181.100 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.911 | 10.911 | 10.911 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054925 | 0.054925 | 0.054925 | 0.0 | 0.50 Output | 3.7471e-05 | 3.7471e-05 | 3.7471e-05 | 0.0 | 0.00 Modify | 0.06455 | 0.06455 | 0.06455 | 0.0 | 0.58 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79206e+06 ave 2.79206e+06 max 2.79206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792056 Ave neighs/atom = 1396.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145293470421, Press = 28.5002974770761 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1953000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1953000 -64990.187 -64990.187 -65056.803 -65056.803 257.81255 257.81255 51947.797 51947.797 -3958.9842 -3958.9842 1954000 -64989.771 -64989.771 -65057.098 -65057.098 260.56194 260.56194 51985.545 51985.545 -15943.474 -15943.474 Loop time of 11.0396 on 1 procs for 1000 steps with 2000 atoms Performance: 7.826 ns/day, 3.067 hours/ns, 90.583 timesteps/s, 181.166 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05443 | 0.05443 | 0.05443 | 0.0 | 0.49 Output | 3.0466e-05 | 3.0466e-05 | 3.0466e-05 | 0.0 | 0.00 Modify | 0.064806 | 0.064806 | 0.064806 | 0.0 | 0.59 Other | | 0.01331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79235e+06 ave 2.79235e+06 max 2.79235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792346 Ave neighs/atom = 1396.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145602595241, Press = 28.643739943269 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1954000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1954000 -64989.771 -64989.771 -65057.098 -65057.098 260.56194 260.56194 51985.545 51985.545 -15943.474 -15943.474 1955000 -64992.734 -64992.734 -65059.247 -65059.247 257.41186 257.41186 51948.148 51948.148 -4660.3614 -4660.3614 Loop time of 11.0387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.590 timesteps/s, 181.181 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.906 | 10.906 | 10.906 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053962 | 0.053962 | 0.053962 | 0.0 | 0.49 Output | 4.7609e-05 | 4.7609e-05 | 4.7609e-05 | 0.0 | 0.00 Modify | 0.064888 | 0.064888 | 0.064888 | 0.0 | 0.59 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79021e+06 ave 2.79021e+06 max 2.79021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790206 Ave neighs/atom = 1395.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145673128416, Press = 28.0332516610893 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1955000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1955000 -64992.734 -64992.734 -65059.247 -65059.247 257.41186 257.41186 51948.148 51948.148 -4660.3614 -4660.3614 1956000 -64991.84 -64991.84 -65057.677 -65057.677 254.79407 254.79407 51933.139 51933.139 399.47746 399.47746 Loop time of 11.0227 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.722 timesteps/s, 181.444 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053985 | 0.053985 | 0.053985 | 0.0 | 0.49 Output | 2.9384e-05 | 2.9384e-05 | 2.9384e-05 | 0.0 | 0.00 Modify | 0.064694 | 0.064694 | 0.064694 | 0.0 | 0.59 Other | | 0.01347 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16539 ave 16539 max 16539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79222e+06 ave 2.79222e+06 max 2.79222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792220 Ave neighs/atom = 1396.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145644489921, Press = 28.0370563640726 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1956000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1956000 -64991.84 -64991.84 -65057.677 -65057.677 254.79407 254.79407 51933.139 51933.139 399.47746 399.47746 1957000 -64993.419 -64993.419 -65059.301 -65059.301 254.96834 254.96834 51930.053 51930.053 1206.6608 1206.6608 Loop time of 11.0383 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.594 timesteps/s, 181.188 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.905 | 10.905 | 10.905 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054675 | 0.054675 | 0.054675 | 0.0 | 0.50 Output | 3.204e-05 | 3.204e-05 | 3.204e-05 | 0.0 | 0.00 Modify | 0.064888 | 0.064888 | 0.064888 | 0.0 | 0.59 Other | | 0.01381 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16563 ave 16563 max 16563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792798 Ave neighs/atom = 1396.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145804624312, Press = 26.8679246666292 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1957000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1957000 -64993.419 -64993.419 -65059.301 -65059.301 254.96834 254.96834 51930.053 51930.053 1206.6608 1206.6608 1958000 -64992.568 -64992.568 -65058.701 -65058.701 255.94117 255.94117 51897.433 51897.433 11463.043 11463.043 Loop time of 11.0495 on 1 procs for 1000 steps with 2000 atoms Performance: 7.819 ns/day, 3.069 hours/ns, 90.502 timesteps/s, 181.003 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054501 | 0.054501 | 0.054501 | 0.0 | 0.49 Output | 2.9625e-05 | 2.9625e-05 | 2.9625e-05 | 0.0 | 0.00 Modify | 0.065125 | 0.065125 | 0.065125 | 0.0 | 0.59 Other | | 0.01347 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79325e+06 ave 2.79325e+06 max 2.79325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793252 Ave neighs/atom = 1396.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145908807492, Press = 26.9600636989069 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1958000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1958000 -64992.568 -64992.568 -65058.701 -65058.701 255.94117 255.94117 51897.433 51897.433 11463.043 11463.043 1959000 -64991.776 -64991.776 -65057.05 -65057.05 252.61776 252.61776 51893.565 51893.565 12843.37 12843.37 Loop time of 11.0464 on 1 procs for 1000 steps with 2000 atoms Performance: 7.822 ns/day, 3.068 hours/ns, 90.527 timesteps/s, 181.054 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.914 | 10.914 | 10.914 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054416 | 0.054416 | 0.054416 | 0.0 | 0.49 Output | 7.0632e-05 | 7.0632e-05 | 7.0632e-05 | 0.0 | 0.00 Modify | 0.064697 | 0.064697 | 0.064697 | 0.0 | 0.59 Other | | 0.01338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16579 ave 16579 max 16579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79471e+06 ave 2.79471e+06 max 2.79471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794706 Ave neighs/atom = 1397.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145893762402, Press = 28.9316661570602 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1959000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1959000 -64991.776 -64991.776 -65057.05 -65057.05 252.61776 252.61776 51893.565 51893.565 12843.37 12843.37 1960000 -64992.411 -64992.411 -65056.56 -65056.56 248.26362 248.26362 51927.151 51927.151 2466.2562 2466.2562 Loop time of 11.0475 on 1 procs for 1000 steps with 2000 atoms Performance: 7.821 ns/day, 3.069 hours/ns, 90.518 timesteps/s, 181.037 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.913 | 10.913 | 10.913 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054945 | 0.054945 | 0.054945 | 0.0 | 0.50 Output | 7.3858e-05 | 7.3858e-05 | 7.3858e-05 | 0.0 | 0.00 Modify | 0.065711 | 0.065711 | 0.065711 | 0.0 | 0.59 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79489e+06 ave 2.79489e+06 max 2.79489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794892 Ave neighs/atom = 1397.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145699436641, Press = 27.7057316594984 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1960000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1960000 -64992.411 -64992.411 -65056.56 -65056.56 248.26362 248.26362 51927.151 51927.151 2466.2562 2466.2562 1961000 -64992.659 -64992.659 -65056.594 -65056.594 247.4344 247.4344 51922.034 51922.034 4085.4276 4085.4276 Loop time of 11.0416 on 1 procs for 1000 steps with 2000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.566 timesteps/s, 181.133 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05396 | 0.05396 | 0.05396 | 0.0 | 0.49 Output | 6.3338e-05 | 6.3338e-05 | 6.3338e-05 | 0.0 | 0.00 Modify | 0.065138 | 0.065138 | 0.065138 | 0.0 | 0.59 Other | | 0.0134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79325e+06 ave 2.79325e+06 max 2.79325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793250 Ave neighs/atom = 1396.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145775396128, Press = 28.4308079782837 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1961000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1961000 -64992.659 -64992.659 -65056.594 -65056.594 247.4344 247.4344 51922.034 51922.034 4085.4276 4085.4276 1962000 -64993.018 -64993.018 -65057.703 -65057.703 250.33767 250.33767 51925.765 51925.765 2621.7739 2621.7739 Loop time of 11.0324 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.642 timesteps/s, 181.285 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054132 | 0.054132 | 0.054132 | 0.0 | 0.49 Output | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 | 0.0 | 0.00 Modify | 0.065126 | 0.065126 | 0.065126 | 0.0 | 0.59 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79328e+06 ave 2.79328e+06 max 2.79328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793278 Ave neighs/atom = 1396.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145384809433, Press = 27.2121711234116 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1962000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1962000 -64993.018 -64993.018 -65057.703 -65057.703 250.33767 250.33767 51925.765 51925.765 2621.7739 2621.7739 1963000 -64991.637 -64991.637 -65058.063 -65058.063 257.07435 257.07435 51932.028 51932.028 800.96966 800.96966 Loop time of 11.0182 on 1 procs for 1000 steps with 2000 atoms Performance: 7.842 ns/day, 3.061 hours/ns, 90.759 timesteps/s, 181.518 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054566 | 0.054566 | 0.054566 | 0.0 | 0.50 Output | 3.0437e-05 | 3.0437e-05 | 3.0437e-05 | 0.0 | 0.00 Modify | 0.064284 | 0.064284 | 0.064284 | 0.0 | 0.58 Other | | 0.01354 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79321e+06 ave 2.79321e+06 max 2.79321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793210 Ave neighs/atom = 1396.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145521053124, Press = 25.380910987221 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1963000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1963000 -64991.637 -64991.637 -65058.063 -65058.063 257.07435 257.07435 51932.028 51932.028 800.96966 800.96966 1964000 -64994.384 -64994.384 -65058.698 -65058.698 248.90268 248.90268 51953.438 51953.438 -6040.051 -6040.051 Loop time of 11.0206 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.739 timesteps/s, 181.479 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053829 | 0.053829 | 0.053829 | 0.0 | 0.49 Output | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 | 0.0 | 0.00 Modify | 0.064245 | 0.064245 | 0.064245 | 0.0 | 0.58 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.793e+06 ave 2.793e+06 max 2.793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793002 Ave neighs/atom = 1396.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145708882952, Press = 24.1205168530173 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1964000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1964000 -64994.384 -64994.384 -65058.698 -65058.698 248.90268 248.90268 51953.438 51953.438 -6040.051 -6040.051 1965000 -64992.892 -64992.892 -65057.301 -65057.301 249.26821 249.26821 51962.61 51962.61 -8789.832 -8789.832 Loop time of 11.0119 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.811 timesteps/s, 181.622 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054293 | 0.054293 | 0.054293 | 0.0 | 0.49 Output | 2.9275e-05 | 2.9275e-05 | 2.9275e-05 | 0.0 | 0.00 Modify | 0.06437 | 0.06437 | 0.06437 | 0.0 | 0.58 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79195e+06 ave 2.79195e+06 max 2.79195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791946 Ave neighs/atom = 1395.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145846790795, Press = 23.8784873355482 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1965000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1965000 -64992.892 -64992.892 -65057.301 -65057.301 249.26821 249.26821 51962.61 51962.61 -8789.832 -8789.832 1966000 -64992.056 -64992.056 -65056.867 -65056.867 250.82555 250.82555 51955.647 51955.647 -6476.5099 -6476.5099 Loop time of 11.0121 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.809 timesteps/s, 181.618 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05429 | 0.05429 | 0.05429 | 0.0 | 0.49 Output | 3.0727e-05 | 3.0727e-05 | 3.0727e-05 | 0.0 | 0.00 Modify | 0.064252 | 0.064252 | 0.064252 | 0.0 | 0.58 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79133e+06 ave 2.79133e+06 max 2.79133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791334 Ave neighs/atom = 1395.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145779345162, Press = 25.1903082418356 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1966000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1966000 -64992.056 -64992.056 -65056.867 -65056.867 250.82555 250.82555 51955.647 51955.647 -6476.5099 -6476.5099 1967000 -64991.386 -64991.386 -65057.043 -65057.043 254.09858 254.09858 51960.722 51960.722 -8331.0582 -8331.0582 Loop time of 11.0325 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.641 timesteps/s, 181.283 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054546 | 0.054546 | 0.054546 | 0.0 | 0.49 Output | 3.0928e-05 | 3.0928e-05 | 3.0928e-05 | 0.0 | 0.00 Modify | 0.064797 | 0.064797 | 0.064797 | 0.0 | 0.59 Other | | 0.01343 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79173e+06 ave 2.79173e+06 max 2.79173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791728 Ave neighs/atom = 1395.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145703391944, Press = 25.2425776609461 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1967000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1967000 -64991.386 -64991.386 -65057.043 -65057.043 254.09858 254.09858 51960.722 51960.722 -8331.0582 -8331.0582 1968000 -64994.051 -64994.051 -65056.749 -65056.749 242.64613 242.64613 51969.515 51969.515 -10816.997 -10816.997 Loop time of 11.0214 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.733 timesteps/s, 181.465 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054777 | 0.054777 | 0.054777 | 0.0 | 0.50 Output | 2.9355e-05 | 2.9355e-05 | 2.9355e-05 | 0.0 | 0.00 Modify | 0.064887 | 0.064887 | 0.064887 | 0.0 | 0.59 Other | | 0.01352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79152e+06 ave 2.79152e+06 max 2.79152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791520 Ave neighs/atom = 1395.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145640358466, Press = 23.7860054023595 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1968000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1968000 -64994.051 -64994.051 -65056.749 -65056.749 242.64613 242.64613 51969.515 51969.515 -10816.997 -10816.997 1969000 -64989.555 -64989.555 -65056.652 -65056.652 259.67223 259.67223 51968.606 51968.606 -10698.725 -10698.725 Loop time of 11.0116 on 1 procs for 1000 steps with 2000 atoms Performance: 7.846 ns/day, 3.059 hours/ns, 90.813 timesteps/s, 181.626 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.879 | 10.879 | 10.879 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054557 | 0.054557 | 0.054557 | 0.0 | 0.50 Output | 4.4373e-05 | 4.4373e-05 | 4.4373e-05 | 0.0 | 0.00 Modify | 0.06429 | 0.06429 | 0.06429 | 0.0 | 0.58 Other | | 0.0138 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79107e+06 ave 2.79107e+06 max 2.79107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791074 Ave neighs/atom = 1395.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145788818529, Press = 22.4311363312586 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1969000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1969000 -64989.555 -64989.555 -65056.652 -65056.652 259.67223 259.67223 51968.606 51968.606 -10698.725 -10698.725 1970000 -64994.239 -64994.239 -65058.99 -65058.99 250.59274 250.59274 51935.115 51935.115 -374.3272 -374.3272 Loop time of 11.027 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.686 timesteps/s, 181.372 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054728 | 0.054728 | 0.054728 | 0.0 | 0.50 Output | 7.5672e-05 | 7.5672e-05 | 7.5672e-05 | 0.0 | 0.00 Modify | 0.06474 | 0.06474 | 0.06474 | 0.0 | 0.59 Other | | 0.01344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16548 ave 16548 max 16548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79132e+06 ave 2.79132e+06 max 2.79132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791320 Ave neighs/atom = 1395.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145813091402, Press = 20.8800224715493 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1970000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1970000 -64994.239 -64994.239 -65058.99 -65058.99 250.59274 250.59274 51935.115 51935.115 -374.3272 -374.3272 1971000 -64994.021 -64994.021 -65061.152 -65061.152 259.80473 259.80473 51926.188 51926.188 2025.782 2025.782 Loop time of 11.0197 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.746 timesteps/s, 181.493 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054558 | 0.054558 | 0.054558 | 0.0 | 0.50 Output | 3.1118e-05 | 3.1118e-05 | 3.1118e-05 | 0.0 | 0.00 Modify | 0.064187 | 0.064187 | 0.064187 | 0.0 | 0.58 Other | | 0.01331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79297e+06 ave 2.79297e+06 max 2.79297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792970 Ave neighs/atom = 1396.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145776418366, Press = 20.2098888674792 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1971000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1971000 -64994.021 -64994.021 -65061.152 -65061.152 259.80473 259.80473 51926.188 51926.188 2025.782 2025.782 1972000 -64993.97 -64993.97 -65060.057 -65060.057 255.76703 255.76703 51915.557 51915.557 5625.9363 5625.9363 Loop time of 10.9923 on 1 procs for 1000 steps with 2000 atoms Performance: 7.860 ns/day, 3.053 hours/ns, 90.973 timesteps/s, 181.946 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054391 | 0.054391 | 0.054391 | 0.0 | 0.49 Output | 3.1639e-05 | 3.1639e-05 | 3.1639e-05 | 0.0 | 0.00 Modify | 0.063916 | 0.063916 | 0.063916 | 0.0 | 0.58 Other | | 0.01323 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79319e+06 ave 2.79319e+06 max 2.79319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793188 Ave neighs/atom = 1396.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145627720417, Press = 20.5655234301045 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1972000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1972000 -64993.97 -64993.97 -65060.057 -65060.057 255.76703 255.76703 51915.557 51915.557 5625.9363 5625.9363 1973000 -64988.164 -64988.164 -65053.996 -65053.996 254.77636 254.77636 51899.4 51899.4 11424.558 11424.558 Loop time of 10.9903 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.989 timesteps/s, 181.979 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054772 | 0.054772 | 0.054772 | 0.0 | 0.50 Output | 3.0517e-05 | 3.0517e-05 | 3.0517e-05 | 0.0 | 0.00 Modify | 0.064019 | 0.064019 | 0.064019 | 0.0 | 0.58 Other | | 0.01324 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79381e+06 ave 2.79381e+06 max 2.79381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793812 Ave neighs/atom = 1396.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145680146899, Press = 21.7909735866539 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1973000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1973000 -64988.164 -64988.164 -65053.996 -65053.996 254.77636 254.77636 51899.4 51899.4 11424.558 11424.558 1974000 -64991.208 -64991.208 -65056.057 -65056.057 250.97405 250.97405 51868.001 51868.001 21138.845 21138.845 Loop time of 11.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.839 ns/day, 3.062 hours/ns, 90.732 timesteps/s, 181.464 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054928 | 0.054928 | 0.054928 | 0.0 | 0.50 Output | 4.7969e-05 | 4.7969e-05 | 4.7969e-05 | 0.0 | 0.00 Modify | 0.064279 | 0.064279 | 0.064279 | 0.0 | 0.58 Other | | 0.01348 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79446e+06 ave 2.79446e+06 max 2.79446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794464 Ave neighs/atom = 1397.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145665028206, Press = 22.0202762859105 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1974000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1974000 -64991.208 -64991.208 -65056.057 -65056.057 250.97405 250.97405 51868.001 51868.001 21138.845 21138.845 1975000 -64989.915 -64989.915 -65057.715 -65057.715 262.39453 262.39453 51864.629 51864.629 22059.708 22059.708 Loop time of 11.0427 on 1 procs for 1000 steps with 2000 atoms Performance: 7.824 ns/day, 3.067 hours/ns, 90.558 timesteps/s, 181.115 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054721 | 0.054721 | 0.054721 | 0.0 | 0.50 Output | 4.7318e-05 | 4.7318e-05 | 4.7318e-05 | 0.0 | 0.00 Modify | 0.065177 | 0.065177 | 0.065177 | 0.0 | 0.59 Other | | 0.0136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16558 ave 16558 max 16558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79601e+06 ave 2.79601e+06 max 2.79601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796010 Ave neighs/atom = 1398.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145572281569, Press = 21.6732858776015 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1975000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1975000 -64989.915 -64989.915 -65057.715 -65057.715 262.39453 262.39453 51864.629 51864.629 22059.708 22059.708 1976000 -64997.189 -64997.189 -65061.214 -65061.214 247.78014 247.78014 51899.184 51899.184 10234.864 10234.864 Loop time of 11.0381 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.596 timesteps/s, 181.191 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.906 | 10.906 | 10.906 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054008 | 0.054008 | 0.054008 | 0.0 | 0.49 Output | 2.9675e-05 | 2.9675e-05 | 2.9675e-05 | 0.0 | 0.00 Modify | 0.064381 | 0.064381 | 0.064381 | 0.0 | 0.58 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16567 ave 16567 max 16567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79626e+06 ave 2.79626e+06 max 2.79626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2796256 Ave neighs/atom = 1398.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145405536335, Press = 23.5010856290922 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1976000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1976000 -64997.189 -64997.189 -65061.214 -65061.214 247.78014 247.78014 51899.184 51899.184 10234.864 10234.864 1977000 -64989.887 -64989.887 -65055.842 -65055.842 255.25222 255.25222 51917.565 51917.565 5505.1528 5505.1528 Loop time of 11.0281 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.678 timesteps/s, 181.355 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054436 | 0.054436 | 0.054436 | 0.0 | 0.49 Output | 3.2631e-05 | 3.2631e-05 | 3.2631e-05 | 0.0 | 0.00 Modify | 0.065008 | 0.065008 | 0.065008 | 0.0 | 0.59 Other | | 0.01347 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79452e+06 ave 2.79452e+06 max 2.79452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794518 Ave neighs/atom = 1397.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145432848985, Press = 23.4536769819261 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1977000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1977000 -64989.887 -64989.887 -65055.842 -65055.842 255.25222 255.25222 51917.565 51917.565 5505.1528 5505.1528 1978000 -64990.364 -64990.364 -65056.649 -65056.649 256.53066 256.53066 51937.733 51937.733 -776.41816 -776.41816 Loop time of 11.0024 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.889 timesteps/s, 181.778 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054134 | 0.054134 | 0.054134 | 0.0 | 0.49 Output | 3.0928e-05 | 3.0928e-05 | 3.0928e-05 | 0.0 | 0.00 Modify | 0.064313 | 0.064313 | 0.064313 | 0.0 | 0.58 Other | | 0.01319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79367e+06 ave 2.79367e+06 max 2.79367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793674 Ave neighs/atom = 1396.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145464491175, Press = 24.7918335634364 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1978000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1978000 -64990.364 -64990.364 -65056.649 -65056.649 256.53066 256.53066 51937.733 51937.733 -776.41816 -776.41816 1979000 -64994.618 -64994.618 -65059.118 -65059.118 249.61978 249.61978 51969.401 51969.401 -11283.234 -11283.234 Loop time of 11.005 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.868 timesteps/s, 181.736 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 0.49 Output | 3.0618e-05 | 3.0618e-05 | 3.0618e-05 | 0.0 | 0.00 Modify | 0.064106 | 0.064106 | 0.064106 | 0.0 | 0.58 Other | | 0.01324 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79263e+06 ave 2.79263e+06 max 2.79263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792632 Ave neighs/atom = 1396.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145598219787, Press = 24.4269411040857 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1979000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1979000 -64994.618 -64994.618 -65059.118 -65059.118 249.61978 249.61978 51969.401 51969.401 -11283.234 -11283.234 1980000 -64992.369 -64992.369 -65056.985 -65056.985 250.07287 250.07287 51976.522 51976.522 -12921.473 -12921.473 Loop time of 10.9886 on 1 procs for 1000 steps with 2000 atoms Performance: 7.863 ns/day, 3.052 hours/ns, 91.003 timesteps/s, 182.006 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054202 | 0.054202 | 0.054202 | 0.0 | 0.49 Output | 3.1389e-05 | 3.1389e-05 | 3.1389e-05 | 0.0 | 0.00 Modify | 0.063822 | 0.063822 | 0.063822 | 0.0 | 0.58 Other | | 0.01319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16521 ave 16521 max 16521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79128e+06 ave 2.79128e+06 max 2.79128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791284 Ave neighs/atom = 1395.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14575875829, Press = 24.5179327777122 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1980000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1980000 -64992.369 -64992.369 -65056.985 -65056.985 250.07287 250.07287 51976.522 51976.522 -12921.473 -12921.473 1981000 -64992.143 -64992.143 -65057.207 -65057.207 251.80524 251.80524 51968.553 51968.553 -10600.935 -10600.935 Loop time of 10.9939 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.959 timesteps/s, 181.919 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054203 | 0.054203 | 0.054203 | 0.0 | 0.49 Output | 4.7599e-05 | 4.7599e-05 | 4.7599e-05 | 0.0 | 0.00 Modify | 0.064621 | 0.064621 | 0.064621 | 0.0 | 0.59 Other | | 0.0133 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79072e+06 ave 2.79072e+06 max 2.79072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790718 Ave neighs/atom = 1395.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145726474348, Press = 23.9531580882585 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1981000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1981000 -64992.143 -64992.143 -65057.207 -65057.207 251.80524 251.80524 51968.553 51968.553 -10600.935 -10600.935 1982000 -64991.101 -64991.101 -65057.886 -65057.886 258.4648 258.4648 51984.413 51984.413 -15661.39 -15661.39 Loop time of 10.9993 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.915 timesteps/s, 181.829 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054139 | 0.054139 | 0.054139 | 0.0 | 0.49 Output | 2.8834e-05 | 2.8834e-05 | 2.8834e-05 | 0.0 | 0.00 Modify | 0.063716 | 0.063716 | 0.063716 | 0.0 | 0.58 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79102e+06 ave 2.79102e+06 max 2.79102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791016 Ave neighs/atom = 1395.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145711699515, Press = 22.8269168810128 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1982000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1982000 -64991.101 -64991.101 -65057.886 -65057.886 258.4648 258.4648 51984.413 51984.413 -15661.39 -15661.39 1983000 -64993.206 -64993.206 -65057.201 -65057.201 247.6658 247.6658 51961.78 51961.78 -8402.3223 -8402.3223 Loop time of 11.002 on 1 procs for 1000 steps with 2000 atoms Performance: 7.853 ns/day, 3.056 hours/ns, 90.892 timesteps/s, 181.785 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054565 | 0.054565 | 0.054565 | 0.0 | 0.50 Output | 3.0708e-05 | 3.0708e-05 | 3.0708e-05 | 0.0 | 0.00 Modify | 0.06412 | 0.06412 | 0.06412 | 0.0 | 0.58 Other | | 0.01331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79037e+06 ave 2.79037e+06 max 2.79037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790372 Ave neighs/atom = 1395.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145722305475, Press = 22.8348948716715 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1983000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1983000 -64993.206 -64993.206 -65057.201 -65057.201 247.6658 247.6658 51961.78 51961.78 -8402.3223 -8402.3223 1984000 -64989.882 -64989.882 -65056.298 -65056.298 257.03604 257.03604 51955.476 51955.476 -6418.4841 -6418.4841 Loop time of 11.0034 on 1 procs for 1000 steps with 2000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.881 timesteps/s, 181.761 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054107 | 0.054107 | 0.054107 | 0.0 | 0.49 Output | 3.0026e-05 | 3.0026e-05 | 3.0026e-05 | 0.0 | 0.00 Modify | 0.0639 | 0.0639 | 0.0639 | 0.0 | 0.58 Other | | 0.01326 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79155e+06 ave 2.79155e+06 max 2.79155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791554 Ave neighs/atom = 1395.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145839087832, Press = 21.6478776031544 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1984000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1984000 -64989.882 -64989.882 -65056.298 -65056.298 257.03604 257.03604 51955.476 51955.476 -6418.4841 -6418.4841 1985000 -64992.227 -64992.227 -65057.638 -65057.638 253.14654 253.14654 51940.951 51940.951 -1838.0679 -1838.0679 Loop time of 11.0184 on 1 procs for 1000 steps with 2000 atoms Performance: 7.841 ns/day, 3.061 hours/ns, 90.757 timesteps/s, 181.515 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053996 | 0.053996 | 0.053996 | 0.0 | 0.49 Output | 3.0046e-05 | 3.0046e-05 | 3.0046e-05 | 0.0 | 0.00 Modify | 0.063957 | 0.063957 | 0.063957 | 0.0 | 0.58 Other | | 0.01313 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16529 ave 16529 max 16529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7918e+06 ave 2.7918e+06 max 2.7918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791798 Ave neighs/atom = 1395.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146039757693, Press = 19.9890583780887 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1985000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1985000 -64992.227 -64992.227 -65057.638 -65057.638 253.14654 253.14654 51940.951 51940.951 -1838.0679 -1838.0679 1986000 -64991.162 -64991.162 -65057.784 -65057.784 257.83433 257.83433 51932.895 51932.895 309.11627 309.11627 Loop time of 11.0056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.863 timesteps/s, 181.726 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054513 | 0.054513 | 0.054513 | 0.0 | 0.50 Output | 3.0016e-05 | 3.0016e-05 | 3.0016e-05 | 0.0 | 0.00 Modify | 0.063956 | 0.063956 | 0.063956 | 0.0 | 0.58 Other | | 0.01326 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79238e+06 ave 2.79238e+06 max 2.79238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792378 Ave neighs/atom = 1396.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146120379738, Press = 21.7709865236038 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1986000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1986000 -64991.162 -64991.162 -65057.784 -65057.784 257.83433 257.83433 51932.895 51932.895 309.11627 309.11627 1987000 -64994.082 -64994.082 -65058.135 -65058.135 247.89064 247.89064 51906.887 51906.887 8470.8799 8470.8799 Loop time of 11.0239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.838 ns/day, 3.062 hours/ns, 90.712 timesteps/s, 181.424 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053979 | 0.053979 | 0.053979 | 0.0 | 0.49 Output | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 | 0.0 | 0.00 Modify | 0.064684 | 0.064684 | 0.064684 | 0.0 | 0.59 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7928e+06 ave 2.7928e+06 max 2.7928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792798 Ave neighs/atom = 1396.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146345584422, Press = 22.3300702424922 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1987000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1987000 -64994.082 -64994.082 -65058.135 -65058.135 247.89064 247.89064 51906.887 51906.887 8470.8799 8470.8799 1988000 -64990.794 -64990.794 -65056.651 -65056.651 254.87245 254.87245 51889.786 51889.786 14173.132 14173.132 Loop time of 11.0275 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.682 timesteps/s, 181.365 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054498 | 0.054498 | 0.054498 | 0.0 | 0.49 Output | 3.8092e-05 | 3.8092e-05 | 3.8092e-05 | 0.0 | 0.00 Modify | 0.064724 | 0.064724 | 0.064724 | 0.0 | 0.59 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79412e+06 ave 2.79412e+06 max 2.79412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794118 Ave neighs/atom = 1397.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146066723944, Press = 24.0646676034429 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1988000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1988000 -64990.794 -64990.794 -65056.651 -65056.651 254.87245 254.87245 51889.786 51889.786 14173.132 14173.132 1989000 -64993.35 -64993.35 -65058.226 -65058.226 251.07698 251.07698 51911.866 51911.866 6747.378 6747.378 Loop time of 11.0326 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.640 timesteps/s, 181.280 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054339 | 0.054339 | 0.054339 | 0.0 | 0.49 Output | 4.6347e-05 | 4.6347e-05 | 4.6347e-05 | 0.0 | 0.00 Modify | 0.064292 | 0.064292 | 0.064292 | 0.0 | 0.58 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79487e+06 ave 2.79487e+06 max 2.79487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794866 Ave neighs/atom = 1397.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146224740765, Press = 23.9966841568197 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1989000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1989000 -64993.35 -64993.35 -65058.226 -65058.226 251.07698 251.07698 51911.866 51911.866 6747.378 6747.378 1990000 -64995.235 -64995.235 -65059.391 -65059.391 248.28917 248.28917 51869.05 51869.05 20211.701 20211.701 Loop time of 11.0277 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.681 timesteps/s, 181.362 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054103 | 0.054103 | 0.054103 | 0.0 | 0.49 Output | 3.1048e-05 | 3.1048e-05 | 3.1048e-05 | 0.0 | 0.00 Modify | 0.064508 | 0.064508 | 0.064508 | 0.0 | 0.58 Other | | 0.01332 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79389e+06 ave 2.79389e+06 max 2.79389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793892 Ave neighs/atom = 1396.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145941639366, Press = 24.6794710575523 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1990000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1990000 -64995.235 -64995.235 -65059.391 -65059.391 248.28917 248.28917 51869.05 51869.05 20211.701 20211.701 1991000 -64992.783 -64992.783 -65057.055 -65057.055 248.73854 248.73854 51899.8 51899.8 10866.879 10866.879 Loop time of 11.0265 on 1 procs for 1000 steps with 2000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.691 timesteps/s, 181.382 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054353 | 0.054353 | 0.054353 | 0.0 | 0.49 Output | 2.9415e-05 | 2.9415e-05 | 2.9415e-05 | 0.0 | 0.00 Modify | 0.064102 | 0.064102 | 0.064102 | 0.0 | 0.58 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16573 ave 16573 max 16573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79587e+06 ave 2.79587e+06 max 2.79587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2795868 Ave neighs/atom = 1397.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145874840083, Press = 26.1877436523405 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1991000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1991000 -64992.783 -64992.783 -65057.055 -65057.055 248.73854 248.73854 51899.8 51899.8 10866.879 10866.879 1992000 -64992.979 -64992.979 -65057.66 -65057.66 250.32213 250.32213 51897.184 51897.184 11616.576 11616.576 Loop time of 11.0402 on 1 procs for 1000 steps with 2000 atoms Performance: 7.826 ns/day, 3.067 hours/ns, 90.578 timesteps/s, 181.156 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.908 | 10.908 | 10.908 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054324 | 0.054324 | 0.054324 | 0.0 | 0.49 Output | 3.9293e-05 | 3.9293e-05 | 3.9293e-05 | 0.0 | 0.00 Modify | 0.064577 | 0.064577 | 0.064577 | 0.0 | 0.58 Other | | 0.01358 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79444e+06 ave 2.79444e+06 max 2.79444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794436 Ave neighs/atom = 1397.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146133594016, Press = 26.9944846822984 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1992000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1992000 -64992.979 -64992.979 -65057.66 -65057.66 250.32213 250.32213 51897.184 51897.184 11616.576 11616.576 1993000 -64991.054 -64991.054 -65056.278 -65056.278 252.42361 252.42361 51931.026 51931.026 1191.9605 1191.9605 Loop time of 11.0313 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.651 timesteps/s, 181.302 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054701 | 0.054701 | 0.054701 | 0.0 | 0.50 Output | 3.0477e-05 | 3.0477e-05 | 3.0477e-05 | 0.0 | 0.00 Modify | 0.064388 | 0.064388 | 0.064388 | 0.0 | 0.58 Other | | 0.01327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79468e+06 ave 2.79468e+06 max 2.79468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794680 Ave neighs/atom = 1397.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146331902336, Press = 28.6215261244267 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1993000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1993000 -64991.054 -64991.054 -65056.278 -65056.278 252.42361 252.42361 51931.026 51931.026 1191.9605 1191.9605 1994000 -64990.1 -64990.1 -65056.861 -65056.861 258.37023 258.37023 51939.475 51939.475 -1151.6685 -1151.6685 Loop time of 11.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.666 timesteps/s, 181.332 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05475 | 0.05475 | 0.05475 | 0.0 | 0.50 Output | 3.3543e-05 | 3.3543e-05 | 3.3543e-05 | 0.0 | 0.00 Modify | 0.065519 | 0.065519 | 0.065519 | 0.0 | 0.59 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79285e+06 ave 2.79285e+06 max 2.79285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792850 Ave neighs/atom = 1396.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146197357961, Press = 29.6532194571684 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1994000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1994000 -64990.1 -64990.1 -65056.861 -65056.861 258.37023 258.37023 51939.475 51939.475 -1151.6685 -1151.6685 1995000 -64993.304 -64993.304 -65058.323 -65058.323 251.62972 251.62972 51937.896 51937.896 -1212.1934 -1212.1934 Loop time of 11.031 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.654 timesteps/s, 181.308 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054602 | 0.054602 | 0.054602 | 0.0 | 0.49 Output | 2.8944e-05 | 2.8944e-05 | 2.8944e-05 | 0.0 | 0.00 Modify | 0.064402 | 0.064402 | 0.064402 | 0.0 | 0.58 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79256e+06 ave 2.79256e+06 max 2.79256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792560 Ave neighs/atom = 1396.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146122497953, Press = 28.103810974789 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1995000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1995000 -64993.304 -64993.304 -65058.323 -65058.323 251.62972 251.62972 51937.896 51937.896 -1212.1934 -1212.1934 1996000 -64991.525 -64991.525 -65055.638 -65055.638 248.12329 248.12329 51977.952 51977.952 -13394.755 -13394.755 Loop time of 11.0056 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.863 timesteps/s, 181.726 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054037 | 0.054037 | 0.054037 | 0.0 | 0.49 Output | 3.221e-05 | 3.221e-05 | 3.221e-05 | 0.0 | 0.00 Modify | 0.064241 | 0.064241 | 0.064241 | 0.0 | 0.58 Other | | 0.0133 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79261e+06 ave 2.79261e+06 max 2.79261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792610 Ave neighs/atom = 1396.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145948054611, Press = 27.6812975692891 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1996000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1996000 -64991.525 -64991.525 -65055.638 -65055.638 248.12329 248.12329 51977.952 51977.952 -13394.755 -13394.755 1997000 -64992.926 -64992.926 -65057.276 -65057.276 249.0425 249.0425 51984.535 51984.535 -15595.026 -15595.026 Loop time of 10.9867 on 1 procs for 1000 steps with 2000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.019 timesteps/s, 182.039 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053922 | 0.053922 | 0.053922 | 0.0 | 0.49 Output | 3.0647e-05 | 3.0647e-05 | 3.0647e-05 | 0.0 | 0.00 Modify | 0.063588 | 0.063588 | 0.063588 | 0.0 | 0.58 Other | | 0.01311 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16522 ave 16522 max 16522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79077e+06 ave 2.79077e+06 max 2.79077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790770 Ave neighs/atom = 1395.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145696778228, Press = 25.3027338694049 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1997000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1997000 -64992.926 -64992.926 -65057.276 -65057.276 249.0425 249.0425 51984.535 51984.535 -15595.026 -15595.026 1998000 -64992.66 -64992.66 -65056.938 -65056.938 248.76275 248.76275 51955.325 51955.325 -6364.8978 -6364.8978 Loop time of 11.0002 on 1 procs for 1000 steps with 2000 atoms Performance: 7.854 ns/day, 3.056 hours/ns, 90.907 timesteps/s, 181.815 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054262 | 0.054262 | 0.054262 | 0.0 | 0.49 Output | 2.9986e-05 | 2.9986e-05 | 2.9986e-05 | 0.0 | 0.00 Modify | 0.063904 | 0.063904 | 0.063904 | 0.0 | 0.58 Other | | 0.01328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16531 ave 16531 max 16531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79052e+06 ave 2.79052e+06 max 2.79052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790520 Ave neighs/atom = 1395.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145863994827, Press = 25.321586737879 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1998000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1998000 -64992.66 -64992.66 -65056.938 -65056.938 248.76275 248.76275 51955.325 51955.325 -6364.8978 -6364.8978 1999000 -64990.738 -64990.738 -65056.878 -65056.878 255.96668 255.96668 51961.207 51961.207 -8478.4415 -8478.4415 Loop time of 10.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.980 timesteps/s, 181.960 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054189 | 0.054189 | 0.054189 | 0.0 | 0.49 Output | 2.9725e-05 | 2.9725e-05 | 2.9725e-05 | 0.0 | 0.00 Modify | 0.064539 | 0.064539 | 0.064539 | 0.0 | 0.59 Other | | 0.01324 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79167e+06 ave 2.79167e+06 max 2.79167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791668 Ave neighs/atom = 1395.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145773135732, Press = 24.4336884991965 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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 : 1999000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.31 | 17.31 | 17.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1999000 -64990.738 -64990.738 -65056.878 -65056.878 255.96668 255.96668 51961.207 51961.207 -8478.4415 -8478.4415 2000000 -64990.996 -64990.996 -65056.148 -65056.148 252.14457 252.14457 51948.685 51948.685 -4300.7263 -4300.7263 Loop time of 11.0048 on 1 procs for 1000 steps with 2000 atoms Performance: 7.851 ns/day, 3.057 hours/ns, 90.869 timesteps/s, 181.739 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054194 | 0.054194 | 0.054194 | 0.0 | 0.49 Output | 3.188e-05 | 3.188e-05 | 3.188e-05 | 0.0 | 0.00 Modify | 0.064419 | 0.064419 | 0.064419 | 0.0 | 0.59 Other | | 0.01335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.79163e+06 ave 2.79163e+06 max 2.79163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791626 Ave neighs/atom = 1395.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145854954463, Press = 24.2138324104166 not_converged LAMMPS calculation completed