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 = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.001 seconds Initial system volume: 44984.2265010191 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_996970420049_001#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 = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 8.652 | 8.652 | 8.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 44984.227 44984.227 6214.9466 6214.9466 1000 -58434.665 -58434.665 -58686.392 -58686.392 243.46139 243.46139 45226.508 45226.508 1545.3417 1545.3417 Loop time of 32.7255 on 1 procs for 1000 steps with 8000 atoms Performance: 2.640 ns/day, 9.090 hours/ns, 30.557 timesteps/s, 244.458 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 | 32.373 | 32.373 | 32.373 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039892 | 0.039892 | 0.039892 | 0.0 | 0.12 Output | 0.00013677 | 0.00013677 | 0.00013677 | 0.0 | 0.00 Modify | 0.27966 | 0.27966 | 0.27966 | 0.0 | 0.85 Other | | 0.03304 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521273694426, Press = 178.139101799177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58434.665 -58434.665 -58686.392 -58686.392 243.46139 243.46139 45226.508 45226.508 1545.3417 1545.3417 2000 -58434.918 -58434.918 -58692.414 -58692.414 249.04032 249.04032 45246.09 45246.09 -589.75303 -589.75303 Loop time of 35.3219 on 1 procs for 1000 steps with 8000 atoms Performance: 2.446 ns/day, 9.812 hours/ns, 28.311 timesteps/s, 226.488 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 | 34.971 | 34.971 | 34.971 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03931 | 0.03931 | 0.03931 | 0.0 | 0.11 Output | 9.8736e-05 | 9.8736e-05 | 9.8736e-05 | 0.0 | 0.00 Modify | 0.28046 | 0.28046 | 0.28046 | 0.0 | 0.79 Other | | 0.03151 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687880 ave 687880 max 687880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687880 Ave neighs/atom = 85.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.508452916746, Press = 11.4081277986973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58434.918 -58434.918 -58692.414 -58692.414 249.04032 249.04032 45246.09 45246.09 -589.75303 -589.75303 3000 -58432.977 -58432.977 -58694.707 -58694.707 253.13592 253.13592 45256.733 45256.733 -1669.2767 -1669.2767 Loop time of 34.8692 on 1 procs for 1000 steps with 8000 atoms Performance: 2.478 ns/day, 9.686 hours/ns, 28.679 timesteps/s, 229.429 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 | 34.525 | 34.525 | 34.525 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038219 | 0.038219 | 0.038219 | 0.0 | 0.11 Output | 0.0001157 | 0.0001157 | 0.0001157 | 0.0 | 0.00 Modify | 0.2756 | 0.2756 | 0.2756 | 0.0 | 0.79 Other | | 0.03014 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687910 ave 687910 max 687910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687910 Ave neighs/atom = 85.98875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.408915574, Press = 6.0709210798323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.75 ghost atom cutoff = 4.75 binsize = 2.375, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 8.909 | 8.909 | 8.909 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58432.977 -58432.977 -58694.707 -58694.707 253.13592 253.13592 45256.733 45256.733 -1669.2767 -1669.2767 4000 -58435.59 -58435.59 -58700.458 -58700.458 256.17 256.17 45236.041 45236.041 -58.340812 -58.340812 Loop time of 34.292 on 1 procs for 1000 steps with 8000 atoms Performance: 2.520 ns/day, 9.526 hours/ns, 29.161 timesteps/s, 233.290 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 | 33.953 | 33.953 | 33.953 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03757 | 0.03757 | 0.03757 | 0.0 | 0.11 Output | 5.7548e-05 | 5.7548e-05 | 5.7548e-05 | 0.0 | 0.00 Modify | 0.27217 | 0.27217 | 0.27217 | 0.0 | 0.79 Other | | 0.02971 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687914 ave 687914 max 687914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687914 Ave neighs/atom = 85.98925 Neighbor list builds = 0 Dangerous builds = 0 45239.7278111547 LAMMPS calculation completed