LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.1638795 3.1638795 3.1638795 Created orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31670.855213091 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_500937681860_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17254.588 -17254.588 -17320 -17320 253.15 253.15 31670.855 31670.855 2206.0151 2206.0151 1000 -17187.731 -17187.731 -17254.125 -17254.125 256.95393 256.95393 31774.256 31774.256 -358.23627 -358.23627 Loop time of 25.9936 on 1 procs for 1000 steps with 2000 atoms Performance: 3.324 ns/day, 7.220 hours/ns, 38.471 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.913 | 25.913 | 25.913 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.06 Output | 0.0001164 | 0.0001164 | 0.0001164 | 0.0 | 0.00 Modify | 0.059982 | 0.059982 | 0.059982 | 0.0 | 0.23 Other | | 0.005339 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17187.731 -17187.731 -17254.125 -17254.125 256.95393 256.95393 31774.256 31774.256 -358.23627 -358.23627 2000 -17187.173 -17187.173 -17252.659 -17252.659 253.4374 253.4374 31790.206 31790.206 -1906.6074 -1906.6074 Loop time of 29.3597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.943 ns/day, 8.155 hours/ns, 34.060 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.28 | 29.28 | 29.28 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 0.05 Output | 3.5747e-05 | 3.5747e-05 | 3.5747e-05 | 0.0 | 0.00 Modify | 0.059895 | 0.059895 | 0.059895 | 0.0 | 0.20 Other | | 0.005258 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17187.173 -17187.173 -17252.659 -17252.659 253.4374 253.4374 31790.206 31790.206 -1906.6074 -1906.6074 3000 -17189.165 -17189.165 -17258.378 -17258.378 267.86217 267.86217 31743.654 31743.654 1942.5668 1942.5668 Loop time of 29.5252 on 1 procs for 1000 steps with 2000 atoms Performance: 2.926 ns/day, 8.201 hours/ns, 33.869 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.445 | 29.445 | 29.445 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.05 Output | 3.3954e-05 | 3.3954e-05 | 3.3954e-05 | 0.0 | 0.00 Modify | 0.059623 | 0.059623 | 0.059623 | 0.0 | 0.20 Other | | 0.005233 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127962 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17189.165 -17189.165 -17258.378 -17258.378 267.86217 267.86217 31743.654 31743.654 1942.5668 1942.5668 4000 -17187.546 -17187.546 -17249.55 -17249.55 239.96492 239.96492 31755.786 31755.786 1680.9758 1680.9758 Loop time of 29.6749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.912 ns/day, 8.243 hours/ns, 33.699 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.595 | 29.595 | 29.595 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015087 | 0.015087 | 0.015087 | 0.0 | 0.05 Output | 3.4676e-05 | 3.4676e-05 | 3.4676e-05 | 0.0 | 0.00 Modify | 0.060028 | 0.060028 | 0.060028 | 0.0 | 0.20 Other | | 0.005233 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127966 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17187.546 -17187.546 -17249.55 -17249.55 239.96492 239.96492 31755.786 31755.786 1680.9758 1680.9758 5000 -17188.372 -17188.372 -17257.363 -17257.363 267.0041 267.0041 31762.101 31762.101 427.92696 427.92696 Loop time of 29.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 2.907 ns/day, 8.256 hours/ns, 33.646 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.641 | 29.641 | 29.641 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 0.05 Output | 3.206e-05 | 3.206e-05 | 3.206e-05 | 0.0 | 0.00 Modify | 0.059895 | 0.059895 | 0.059895 | 0.0 | 0.20 Other | | 0.005194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.281074469582, Press = -59.7028844535595 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17188.372 -17188.372 -17257.363 -17257.363 267.0041 267.0041 31762.101 31762.101 427.92696 427.92696 6000 -17187.42 -17187.42 -17252.909 -17252.909 253.44749 253.44749 31735.596 31735.596 3514.4568 3514.4568 Loop time of 29.997 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.333 hours/ns, 33.337 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.914 | 29.914 | 29.914 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 0.05 Output | 2.8374e-05 | 2.8374e-05 | 2.8374e-05 | 0.0 | 0.00 Modify | 0.062346 | 0.062346 | 0.062346 | 0.0 | 0.21 Other | | 0.005231 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900209902111, Press = -26.5950324810522 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17187.42 -17187.42 -17252.909 -17252.909 253.44749 253.44749 31735.596 31735.596 3514.4568 3514.4568 7000 -17189.13 -17189.13 -17253.972 -17253.972 250.94425 250.94425 31771.938 31771.938 -361.84698 -361.84698 Loop time of 29.7511 on 1 procs for 1000 steps with 2000 atoms Performance: 2.904 ns/day, 8.264 hours/ns, 33.612 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.669 | 29.669 | 29.669 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.05 Output | 2.158e-05 | 2.158e-05 | 2.158e-05 | 0.0 | 0.00 Modify | 0.061906 | 0.061906 | 0.061906 | 0.0 | 0.21 Other | | 0.005101 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.344356894321, Press = 20.584875766227 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17189.13 -17189.13 -17253.972 -17253.972 250.94425 250.94425 31771.938 31771.938 -361.84698 -361.84698 8000 -17186.938 -17186.938 -17249.68 -17249.68 242.81749 242.81749 31742.158 31742.158 2960.2843 2960.2843 Loop time of 29.4718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.932 ns/day, 8.187 hours/ns, 33.931 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.39 | 29.39 | 29.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.05 Output | 2.9496e-05 | 2.9496e-05 | 2.9496e-05 | 0.0 | 0.00 Modify | 0.061785 | 0.061785 | 0.061785 | 0.0 | 0.21 Other | | 0.005116 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.23730745247, Press = 6.06042834002828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17186.938 -17186.938 -17249.68 -17249.68 242.81749 242.81749 31742.158 31742.158 2960.2843 2960.2843 9000 -17188.562 -17188.562 -17254.873 -17254.873 256.63108 256.63108 31773.727 31773.727 -421.58737 -421.58737 Loop time of 29.7077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.908 ns/day, 8.252 hours/ns, 33.661 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.625 | 29.625 | 29.625 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 0.05 Output | 2.1401e-05 | 2.1401e-05 | 2.1401e-05 | 0.0 | 0.00 Modify | 0.062215 | 0.062215 | 0.062215 | 0.0 | 0.21 Other | | 0.005139 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409831278486, Press = 1.45216233951912 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17188.562 -17188.562 -17254.873 -17254.873 256.63108 256.63108 31773.727 31773.727 -421.58737 -421.58737 10000 -17186.047 -17186.047 -17256.093 -17256.093 271.08549 271.08549 31790.569 31790.569 -2052.5797 -2052.5797 Loop time of 29.7331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.906 ns/day, 8.259 hours/ns, 33.633 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.651 | 29.651 | 29.651 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.05 Output | 2.9786e-05 | 2.9786e-05 | 2.9786e-05 | 0.0 | 0.00 Modify | 0.061653 | 0.061653 | 0.061653 | 0.0 | 0.21 Other | | 0.005136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127976 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.713295013608, Press = -5.13550132079553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17186.047 -17186.047 -17256.093 -17256.093 271.08549 271.08549 31790.569 31790.569 -2052.5797 -2052.5797 11000 -17187.999 -17187.999 -17252.816 -17252.816 250.84757 250.84757 31716.635 31716.635 5189.3067 5189.3067 Loop time of 29.5853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.920 ns/day, 8.218 hours/ns, 33.801 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.504 | 29.504 | 29.504 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 0.05 Output | 2.1501e-05 | 2.1501e-05 | 2.1501e-05 | 0.0 | 0.00 Modify | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.21 Other | | 0.005113 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.54562035016, Press = 4.48845212850048 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17187.999 -17187.999 -17252.816 -17252.816 250.84757 250.84757 31716.635 31716.635 5189.3067 5189.3067 12000 -17188.512 -17188.512 -17255.606 -17255.606 259.66124 259.66124 31769.757 31769.757 -220.83604 -220.83604 Loop time of 29.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.913 ns/day, 8.239 hours/ns, 33.714 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.58 | 29.58 | 29.58 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.05 Output | 3.0267e-05 | 3.0267e-05 | 3.0267e-05 | 0.0 | 0.00 Modify | 0.061629 | 0.061629 | 0.061629 | 0.0 | 0.21 Other | | 0.005122 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359627988347, Press = -1.79795043713078 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17188.512 -17188.512 -17255.606 -17255.606 259.66124 259.66124 31769.757 31769.757 -220.83604 -220.83604 13000 -17187.381 -17187.381 -17250.995 -17250.995 246.19487 246.19487 31780.313 31780.313 -952.41766 -952.41766 Loop time of 29.7425 on 1 procs for 1000 steps with 2000 atoms Performance: 2.905 ns/day, 8.262 hours/ns, 33.622 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.66 | 29.66 | 29.66 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 0.05 Output | 2.1481e-05 | 2.1481e-05 | 2.1481e-05 | 0.0 | 0.00 Modify | 0.061866 | 0.061866 | 0.061866 | 0.0 | 0.21 Other | | 0.005128 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216817235644, Press = -3.25723266652169 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17187.381 -17187.381 -17250.995 -17250.995 246.19487 246.19487 31780.313 31780.313 -952.41766 -952.41766 14000 -17189.033 -17189.033 -17255.528 -17255.528 257.34231 257.34231 31768.623 31768.623 -195.63335 -195.63335 Loop time of 29.8521 on 1 procs for 1000 steps with 2000 atoms Performance: 2.894 ns/day, 8.292 hours/ns, 33.498 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.77 | 29.77 | 29.77 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 0.05 Output | 3.0807e-05 | 3.0807e-05 | 3.0807e-05 | 0.0 | 0.00 Modify | 0.061976 | 0.061976 | 0.061976 | 0.0 | 0.21 Other | | 0.005132 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.349803369472, Press = 0.570352420247984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17189.033 -17189.033 -17255.528 -17255.528 257.34231 257.34231 31768.623 31768.623 -195.63335 -195.63335 15000 -17188.752 -17188.752 -17254.646 -17254.646 255.01682 255.01682 31754.683 31754.683 1220.2449 1220.2449 Loop time of 29.8676 on 1 procs for 1000 steps with 2000 atoms Performance: 2.893 ns/day, 8.297 hours/ns, 33.481 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.785 | 29.785 | 29.785 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 0.05 Output | 2.136e-05 | 2.136e-05 | 2.136e-05 | 0.0 | 0.00 Modify | 0.062338 | 0.062338 | 0.062338 | 0.0 | 0.21 Other | | 0.005176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127978 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.275419378195, Press = -4.33391669609989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17188.752 -17188.752 -17254.646 -17254.646 255.01682 255.01682 31754.683 31754.683 1220.2449 1220.2449 16000 -17187.656 -17187.656 -17250.029 -17250.029 241.39266 241.39266 31792.066 31792.066 -1977.1773 -1977.1773 Loop time of 30.155 on 1 procs for 1000 steps with 2000 atoms Performance: 2.865 ns/day, 8.376 hours/ns, 33.162 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.072 | 30.072 | 30.072 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 0.05 Output | 3.0086e-05 | 3.0086e-05 | 3.0086e-05 | 0.0 | 0.00 Modify | 0.062353 | 0.062353 | 0.062353 | 0.0 | 0.21 Other | | 0.005151 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127978 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368436352452, Press = -0.21757362280024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17187.656 -17187.656 -17250.029 -17250.029 241.39266 241.39266 31792.066 31792.066 -1977.1773 -1977.1773 17000 -17187.023 -17187.023 -17253.325 -17253.325 256.59645 256.59645 31779.572 31779.572 -1023.7027 -1023.7027 Loop time of 30.0839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.872 ns/day, 8.357 hours/ns, 33.240 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.001 | 30.001 | 30.001 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.05 Output | 2.1611e-05 | 2.1611e-05 | 2.1611e-05 | 0.0 | 0.00 Modify | 0.062356 | 0.062356 | 0.062356 | 0.0 | 0.21 Other | | 0.00513 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876114301094, Press = 0.73501753442695 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17156.819 -17156.819 -17236.887 -17236.887 309.86902 309.86902 31783.899 31783.899 1012.463 1012.463 18000 -17157.451 -17157.451 -17237.333 -17237.333 309.14834 309.14834 31791.493 31791.493 146.64581 146.64581 Loop time of 29.3699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.942 ns/day, 8.158 hours/ns, 34.049 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.287 | 29.287 | 29.287 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015088 | 0.015088 | 0.015088 | 0.0 | 0.05 Output | 2.9406e-05 | 2.9406e-05 | 2.9406e-05 | 0.0 | 0.00 Modify | 0.062458 | 0.062458 | 0.062458 | 0.0 | 0.21 Other | | 0.005469 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926224136702, Press = 2.70238908567938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17157.451 -17157.451 -17237.333 -17237.333 309.14834 309.14834 31791.493 31791.493 146.64581 146.64581 19000 -17159.182 -17159.182 -17237.098 -17237.098 301.54063 301.54063 31792.688 31792.688 10.676842 10.676842 Loop time of 29.0703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.972 ns/day, 8.075 hours/ns, 34.399 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.988 | 28.988 | 28.988 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 0.05 Output | 4.5626e-05 | 4.5626e-05 | 4.5626e-05 | 0.0 | 0.00 Modify | 0.061746 | 0.061746 | 0.061746 | 0.0 | 0.21 Other | | 0.005377 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.094426443028, Press = -3.74450669443147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17159.182 -17159.182 -17237.098 -17237.098 301.54063 301.54063 31792.688 31792.688 10.676842 10.676842 20000 -17155.906 -17155.906 -17234.214 -17234.214 303.05798 303.05798 31826.176 31826.176 -2943.7555 -2943.7555 Loop time of 29.0848 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.079 hours/ns, 34.382 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.003 | 29.003 | 29.003 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.05 Output | 3.0387e-05 | 3.0387e-05 | 3.0387e-05 | 0.0 | 0.00 Modify | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.21 Other | | 0.005346 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147408540292, Press = 2.11708219546714 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17155.906 -17155.906 -17234.214 -17234.214 303.05798 303.05798 31826.176 31826.176 -2943.7555 -2943.7555 21000 -17157.632 -17157.632 -17234.786 -17234.786 298.59575 298.59575 31807.769 31807.769 -1264.7135 -1264.7135 Loop time of 29.3097 on 1 procs for 1000 steps with 2000 atoms Performance: 2.948 ns/day, 8.142 hours/ns, 34.118 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.228 | 29.228 | 29.228 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 0.05 Output | 2.2423e-05 | 2.2423e-05 | 2.2423e-05 | 0.0 | 0.00 Modify | 0.061548 | 0.061548 | 0.061548 | 0.0 | 0.21 Other | | 0.005352 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 63.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.180394707783, Press = -4.31713384568358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17157.632 -17157.632 -17234.786 -17234.786 298.59575 298.59575 31807.769 31807.769 -1264.7135 -1264.7135 22000 -17152.993 -17152.993 -17233.94 -17233.94 313.27456 313.27456 31779.545 31779.545 1835.3577 1835.3577 Loop time of 29.1983 on 1 procs for 1000 steps with 2000 atoms Performance: 2.959 ns/day, 8.111 hours/ns, 34.249 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.116 | 29.116 | 29.116 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.05 Output | 2.9666e-05 | 2.9666e-05 | 2.9666e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.21 Other | | 0.005374 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.242233793455, Press = 2.08603483895043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17152.993 -17152.993 -17233.94 -17233.94 313.27456 313.27456 31779.545 31779.545 1835.3577 1835.3577 23000 -17157.903 -17157.903 -17235.034 -17235.034 298.50471 298.50471 31823.919 31823.919 -2763.0633 -2763.0633 Loop time of 29.0495 on 1 procs for 1000 steps with 2000 atoms Performance: 2.974 ns/day, 8.069 hours/ns, 34.424 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.968 | 28.968 | 28.968 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.05 Output | 2.2132e-05 | 2.2132e-05 | 2.2132e-05 | 0.0 | 0.00 Modify | 0.061583 | 0.061583 | 0.061583 | 0.0 | 0.21 Other | | 0.005394 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.218097240302, Press = 2.88104107119665 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17157.903 -17157.903 -17235.034 -17235.034 298.50471 298.50471 31823.919 31823.919 -2763.0633 -2763.0633 24000 -17154.467 -17154.467 -17239.495 -17239.495 329.0675 329.0675 31808.053 31808.053 -1533.8549 -1533.8549 Loop time of 29.1447 on 1 procs for 1000 steps with 2000 atoms Performance: 2.965 ns/day, 8.096 hours/ns, 34.312 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.063 | 29.063 | 29.063 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 0.05 Output | 2.9967e-05 | 2.9967e-05 | 2.9967e-05 | 0.0 | 0.00 Modify | 0.061609 | 0.061609 | 0.061609 | 0.0 | 0.21 Other | | 0.005379 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 63.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.032754667108, Press = -1.51796247196976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17154.467 -17154.467 -17239.495 -17239.495 329.0675 329.0675 31808.053 31808.053 -1533.8549 -1533.8549 25000 -17161.26 -17161.26 -17239.241 -17239.241 301.79459 301.79459 31769.093 31769.093 2041.0658 2041.0658 Loop time of 29.1867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.960 ns/day, 8.107 hours/ns, 34.262 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.105 | 29.105 | 29.105 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.05 Output | 2.2212e-05 | 2.2212e-05 | 2.2212e-05 | 0.0 | 0.00 Modify | 0.061659 | 0.061659 | 0.061659 | 0.0 | 0.21 Other | | 0.005366 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127900 ave 127900 max 127900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127900 Ave neighs/atom = 63.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967859382494, Press = -0.484558476449903 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17161.26 -17161.26 -17239.241 -17239.241 301.79459 301.79459 31769.093 31769.093 2041.0658 2041.0658 26000 -17156.213 -17156.213 -17237.784 -17237.784 315.68875 315.68875 31813.753 31813.753 -2077.821 -2077.821 Loop time of 29.2078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.958 ns/day, 8.113 hours/ns, 34.237 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.126 | 29.126 | 29.126 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 0.05 Output | 2.9235e-05 | 2.9235e-05 | 2.9235e-05 | 0.0 | 0.00 Modify | 0.061706 | 0.061706 | 0.061706 | 0.0 | 0.21 Other | | 0.005406 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894006941176, Press = 3.3112301360347 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17156.213 -17156.213 -17237.784 -17237.784 315.68875 315.68875 31813.753 31813.753 -2077.821 -2077.821 27000 -17156.251 -17156.251 -17238.739 -17238.739 319.23844 319.23844 31782.834 31782.834 956.49992 956.49992 Loop time of 29.0766 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.077 hours/ns, 34.392 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.995 | 28.995 | 28.995 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.05 Output | 2.1952e-05 | 2.1952e-05 | 2.1952e-05 | 0.0 | 0.00 Modify | 0.06166 | 0.06166 | 0.06166 | 0.0 | 0.21 Other | | 0.005402 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986505748874, Press = -0.426277482288062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: ewton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17163.943 -17163.943 -17240.542 -17240.542 296.44448 296.44448 31820.056 31820.056 -3034.3362 -3034.3362 28000 -17166.988 -17166.988 -17243.093 -17243.093 294.5331 294.5331 31768.851 31768.851 1572.8009 1572.8009 Loop time of 29.245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.954 ns/day, 8.124 hours/ns, 34.194 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.163 | 29.163 | 29.163 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 0.05 Output | 2.7903e-05 | 2.7903e-05 | 2.7903e-05 | 0.0 | 0.00 Modify | 0.061622 | 0.061622 | 0.061622 | 0.0 | 0.21 Other | | 0.005143 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917830803997, Press = 4.46602640240733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17166.988 -17166.988 -17243.093 -17243.093 294.5331 294.5331 31768.851 31768.851 1572.8009 1572.8009 29000 -17163.964 -17163.964 -17241.527 -17241.527 300.17461 300.17461 31809.431 31809.431 -2330.4881 -2330.4881 Loop time of 29.2069 on 1 procs for 1000 steps with 2000 atoms Performance: 2.958 ns/day, 8.113 hours/ns, 34.238 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.125 | 29.125 | 29.125 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 0.05 Output | 2.124e-05 | 2.124e-05 | 2.124e-05 | 0.0 | 0.00 Modify | 0.061568 | 0.061568 | 0.061568 | 0.0 | 0.21 Other | | 0.005151 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952215382208, Press = 0.802971503190448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17163.964 -17163.964 -17241.527 -17241.527 300.17461 300.17461 31809.431 31809.431 -2330.4881 -2330.4881 30000 -17167.798 -17167.798 -17240.26 -17240.26 280.43695 280.43695 31771.454 31771.454 1615.5494 1615.5494 Loop time of 29.2141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.115 hours/ns, 34.230 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.132 | 29.132 | 29.132 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 0.05 Output | 2.7972e-05 | 2.7972e-05 | 2.7972e-05 | 0.0 | 0.00 Modify | 0.061667 | 0.061667 | 0.061667 | 0.0 | 0.21 Other | | 0.005161 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.052136107673, Press = 3.22946795053059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17167.798 -17167.798 -17240.26 -17240.26 280.43695 280.43695 31771.454 31771.454 1615.5494 1615.5494 31000 -17162.924 -17162.924 -17238.466 -17238.466 292.35392 292.35392 31818.786 31818.786 -2832.886 -2832.886 Loop time of 29.2204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.957 ns/day, 8.117 hours/ns, 34.223 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.139 | 29.139 | 29.139 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.05 Output | 2.1561e-05 | 2.1561e-05 | 2.1561e-05 | 0.0 | 0.00 Modify | 0.061593 | 0.061593 | 0.061593 | 0.0 | 0.21 Other | | 0.00515 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.101866455377, Press = 1.39958785842101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17162.924 -17162.924 -17238.466 -17238.466 292.35392 292.35392 31818.786 31818.786 -2832.886 -2832.886 32000 -17168.993 -17168.993 -17245.03 -17245.03 294.27393 294.27393 31780.761 31780.761 287.15215 287.15215 Loop time of 29.2498 on 1 procs for 1000 steps with 2000 atoms Performance: 2.954 ns/day, 8.125 hours/ns, 34.188 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.168 | 29.168 | 29.168 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.05 Output | 2.7181e-05 | 2.7181e-05 | 2.7181e-05 | 0.0 | 0.00 Modify | 0.061604 | 0.061604 | 0.061604 | 0.0 | 0.21 Other | | 0.005165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.166891669837, Press = 2.80056055967786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17168.993 -17168.993 -17245.03 -17245.03 294.27393 294.27393 31780.761 31780.761 287.15215 287.15215 33000 -17167.284 -17167.284 -17239.627 -17239.627 279.97448 279.97448 31774.877 31774.877 1254.3907 1254.3907 Loop time of 29.3058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.948 ns/day, 8.140 hours/ns, 34.123 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.224 | 29.224 | 29.224 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014847 | 0.014847 | 0.014847 | 0.0 | 0.05 Output | 2.1511e-05 | 2.1511e-05 | 2.1511e-05 | 0.0 | 0.00 Modify | 0.061608 | 0.061608 | 0.061608 | 0.0 | 0.21 Other | | 0.005146 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.128362346213, Press = 2.7444943950071 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17167.284 -17167.284 -17239.627 -17239.627 279.97448 279.97448 31774.877 31774.877 1254.3907 1254.3907 34000 -17168.415 -17168.415 -17244.188 -17244.188 293.25139 293.25139 31797.962 31797.962 -1310.9724 -1310.9724 Loop time of 29.2127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.958 ns/day, 8.115 hours/ns, 34.232 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.131 | 29.131 | 29.131 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 0.05 Output | 2.117e-05 | 2.117e-05 | 2.117e-05 | 0.0 | 0.00 Modify | 0.061598 | 0.061598 | 0.061598 | 0.0 | 0.21 Other | | 0.005166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032780840374, Press = 1.58259306208768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 1ck yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17148.136 -17148.136 -17233.804 -17233.804 331.54501 331.54501 31837.552 31837.552 -3801.9689 -3801.9689 35000 -17146.08 -17146.08 -17229.862 -17229.862 324.24471 324.24471 31808.902 31808.902 -575.76904 -575.76904 Loop time of 28.945 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.548 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.863 | 28.863 | 28.863 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 0.05 Output | 2.2602e-05 | 2.2602e-05 | 2.2602e-05 | 0.0 | 0.00 Modify | 0.061729 | 0.061729 | 0.061729 | 0.0 | 0.21 Other | | 0.0055 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127900 ave 127900 max 127900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127900 Ave neighs/atom = 63.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440205828197, Press = 1.35914057054149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17146.08 -17146.08 -17229.862 -17229.862 324.24471 324.24471 31808.902 31808.902 -575.76904 -575.76904 36000 -17145.004 -17145.004 -17234.681 -17234.681 347.0598 347.0598 31789.343 31789.343 1030.9851 1030.9851 Loop time of 28.9884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.981 ns/day, 8.052 hours/ns, 34.497 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.906 | 28.906 | 28.906 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 0.05 Output | 2.2612e-05 | 2.2612e-05 | 2.2612e-05 | 0.0 | 0.00 Modify | 0.061801 | 0.061801 | 0.061801 | 0.0 | 0.21 Other | | 0.005502 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127900 ave 127900 max 127900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127900 Ave neighs/atom = 63.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436727826801, Press = 2.16912347427944 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17145.004 -17145.004 -17234.681 -17234.681 347.0598 347.0598 31789.343 31789.343 1030.9851 1030.9851 37000 -17146.566 -17146.566 -17232.284 -17232.284 331.73794 331.73794 31788.428 31788.428 1212.0109 1212.0109 Loop time of 29.0308 on 1 procs for 1000 steps with 2000 atoms Performance: 2.976 ns/day, 8.064 hours/ns, 34.446 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.948 | 28.948 | 28.948 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015051 | 0.015051 | 0.015051 | 0.0 | 0.05 Output | 3.2952e-05 | 3.2952e-05 | 3.2952e-05 | 0.0 | 0.00 Modify | 0.061767 | 0.061767 | 0.061767 | 0.0 | 0.21 Other | | 0.005516 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456781747066, Press = 2.34556218153213 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17146.566 -17146.566 -17232.284 -17232.284 331.73794 331.73794 31788.428 31788.428 1212.0109 1212.0109 38000 -17144.738 -17144.738 -17234.212 -17234.212 346.27674 346.27674 31775.115 31775.115 2530.7109 2530.7109 Loop time of 28.9646 on 1 procs for 1000 steps with 2000 atoms Performance: 2.983 ns/day, 8.046 hours/ns, 34.525 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.882 | 28.882 | 28.882 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 0.05 Output | 2.1991e-05 | 2.1991e-05 | 2.1991e-05 | 0.0 | 0.00 Modify | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.21 Other | | 0.005519 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426260681211, Press = 1.52957390400366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17144.738 -17144.738 -17234.212 -17234.212 346.27674 346.27674 31775.115 31775.115 2530.7109 2530.7109 39000 -17146.727 -17146.727 -17232.518 -17232.518 332.02192 332.02192 31787.08 31787.08 1355.1591 1355.1591 Loop time of 29.0699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.972 ns/day, 8.075 hours/ns, 34.400 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.987 | 28.987 | 28.987 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 0.05 Output | 3.3834e-05 | 3.3834e-05 | 3.3834e-05 | 0.0 | 0.00 Modify | 0.0618 | 0.0618 | 0.0618 | 0.0 | 0.21 Other | | 0.005495 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127910 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425039831463, Press = 1.85722350407789 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17146.727 -17146.727 -17232.518 -17232.518 332.02192 332.02192 31787.08 31787.08 1355.1591 1355.1591 40000 -17143.528 -17143.528 -17229.137 -17229.137 331.31655 331.31655 31796.393 31796.393 848.98318 848.98318 Loop time of 29.0577 on 1 procs for 1000 steps with 2000 atoms Performance: 2.973 ns/day, 8.072 hours/ns, 34.414 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.975 | 28.975 | 28.975 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015011 | 0.015011 | 0.015011 | 0.0 | 0.05 Output | 2.2473e-05 | 2.2473e-05 | 2.2473e-05 | 0.0 | 0.00 Modify | 0.061823 | 0.061823 | 0.061823 | 0.0 | 0.21 Other | | 0.0055 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450203505481, Press = 0.983043129716095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17143.528 -17143.528 -17229.137 -17229.137 331.31655 331.31655 31796.393 31796.393 848.98318 848.98318 41000 -17145.094 -17145.094 -17231.261 -17231.261 333.47766 333.47766 31815.047 31815.047 -1193.154 -1193.154 Loop time of 29.1198 on 1 procs for 1000 steps with 2000 atoms Performance: 2.967 ns/day, 8.089 hours/ns, 34.341 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.037 | 29.037 | 29.037 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01513 | 0.01513 | 0.01513 | 0.0 | 0.05 Output | 3.4986e-05 | 3.4986e-05 | 3.4986e-05 | 0.0 | 0.00 Modify | 0.061772 | 0.061772 | 0.061772 | 0.0 | 0.21 Other | | 0.005516 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407722890974, Press = 0.717799762734451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17145.094 -17145.094 -17231.261 -17231.261 333.47766 333.47766 31815.047 31815.047 -1193.154 -1193.154 42000 -17150.244 -17150.244 -17235.569 -17235.569 330.21848 330.21848 31796.423 31796.423 167.96332 167.96332 Loop time of 29.0589 on 1 procs for 1000 steps with 2000 atoms Performance: 2.973 ns/day, 8.072 hours/ns, 34.413 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.977 | 28.977 | 28.977 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 0.05 Output | 2.2112e-05 | 2.2112e-05 | 2.2112e-05 | 0.0 | 0.00 Modify | 0.061745 | 0.061745 | 0.061745 | 0.0 | 0.21 Other | | 0.005464 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127900 ave 127900 max 127900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127900 Ave neighs/atom = 63.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342715459166, Press = 1.30825951513932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17150.244 -17150.244 -17235.569 -17235.569 330.21848 330.21848 31796.423 31796.423 167.96332 167.96332 43000 -17148.718 -17148.718 -17228.738 -17228.738 309.68527 309.68527 31819.499 31819.499 -1672.3318 -1672.3318 Loop time of 28.9635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.983 ns/day, 8.045 hours/ns, 34.526 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.881 | 28.881 | 28.881 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 0.05 Output | 3.2181e-05 | 3.2181e-05 | 3.2181e-05 | 0.0 | 0.00 Modify | 0.061744 | 0.061744 | 0.061744 | 0.0 | 0.21 Other | | 0.005488 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127912 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.291813963426, Press = 1.46431432564714 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17148.718 -17148.718 -17228.738 -17228.738 309.68527 309.68527 31819.499 31819.499 -1672.3318 -1672.3318 44000 -17145.571 -17145.571 -17233.826 -17233.826 341.55636 341.55636 31831.554 31831.554 -3086.3946 -3086.3946 Loop time of 29.0041 on 1 procs for 1000 steps with 2000 atoms Performance: 2.979 ns/day, 8.057 hours/ns, 34.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.922 | 28.922 | 28.922 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.05 Output | 2.2051e-05 | 2.2051e-05 | 2.2051e-05 | 0.0 | 0.00 Modify | 0.061721 | 0.061721 | 0.061721 | 0.0 | 0.21 Other | | 0.005499 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127872 ave 127872 max 127872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127872 Ave neighs/atom = 63.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.236577352557, Press = -0.456506543711154 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17145.571 -17145.571 -17233.826 -17233.826 341.55636 341.55636 31831.554 31831.554 -3086.3946 -3086.3946 45000 -17149.248 -17149.248 -17236.061 -17236.061 335.97409 335.97409 31805.429 31805.429 -745.6075 -745.6075 Loop time of 28.9445 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.549 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.862 | 28.862 | 28.862 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 0.05 Output | 3.2502e-05 | 3.2502e-05 | 3.2502e-05 | 0.0 | 0.00 Modify | 0.061735 | 0.061735 | 0.061735 | 0.0 | 0.21 Other | | 0.0055 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953 Neighbor list builds = 0 Dangerous builds = 0 31801.5006685797 LAMMPS calculation completed