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 = 3.5226425 3.5226425 3.5226425 Created orthogonal box = (0 0 0) to (35.226425 35.226425 35.226425) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.226425 35.226425 35.226425) create_atoms CPU = 0.001 seconds Initial system volume: 43712.5064015288 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_381861218831_004#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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16821.193 -16821.193 -16962.387 -16962.387 273.15 273.15 43712.506 43712.506 3450.0575 3450.0575 1000 -16679.636 -16679.636 -16821.724 -16821.724 274.87927 274.87927 44017.772 44017.772 856.51953 856.51953 Loop time of 39.9293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.164 ns/day, 11.091 hours/ns, 25.044 timesteps/s, 100.177 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.731 | 39.731 | 39.731 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05097 | 0.05097 | 0.05097 | 0.0 | 0.13 Output | 0.00012704 | 0.00012704 | 0.00012704 | 0.0 | 0.00 Modify | 0.13083 | 0.13083 | 0.13083 | 0.0 | 0.33 Other | | 0.0163 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.487366858834, Press = 53.0541167397392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 16.04 | 16.04 | 16.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16679.636 -16679.636 -16821.724 -16821.724 274.87927 274.87927 44017.772 44017.772 856.51953 856.51953 2000 -16677.658 -16677.658 -16819.124 -16819.124 273.67473 273.67473 44015.729 44015.729 1090.2435 1090.2435 Loop time of 41.2675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.094 ns/day, 11.463 hours/ns, 24.232 timesteps/s, 96.929 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 | 41.044 | 41.044 | 41.044 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052743 | 0.052743 | 0.052743 | 0.0 | 0.13 Output | 8.524e-05 | 8.524e-05 | 8.524e-05 | 0.0 | 0.00 Modify | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.37 Other | | 0.01836 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47558e+06 ave 2.47558e+06 max 2.47558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475584 Ave neighs/atom = 618.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.311173552477, Press = 6.87527616946855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 16.04 | 16.04 | 16.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16677.658 -16677.658 -16819.124 -16819.124 273.67473 273.67473 44015.729 44015.729 1090.2435 1090.2435 3000 -16683.231 -16683.231 -16822.461 -16822.461 269.35041 269.35041 44011.323 44011.323 978.17559 978.17559 Loop time of 40.3428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.206 hours/ns, 24.788 timesteps/s, 99.150 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 | 40.12 | 40.12 | 40.12 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052238 | 0.052238 | 0.052238 | 0.0 | 0.13 Output | 5.1036e-05 | 5.1036e-05 | 5.1036e-05 | 0.0 | 0.00 Modify | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.38 Other | | 0.01833 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47567e+06 ave 2.47567e+06 max 2.47567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475670 Ave neighs/atom = 618.9175 Neighbor list builds = 0 Dangerous builds = 0 44042.2153938467 LAMMPS calculation completed 8435737264 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 16.04 | 16.04 | 16.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16614.773 -16614.773 -16786.918 -16786.918 333.02607 333.02607 44167.3 44167.3 -2088.6747 -2088.6747 4000 -16620.197 -16620.197 -16789.527 -16789.527 327.58076 327.58076 44132.566 44132.566 -930.18867 -930.18867 Loop time of 39.448 on 1 procs for 1000 steps with 4000 atoms Performance: 2.190 ns/day, 10.958 hours/ns, 25.350 timesteps/s, 101.399 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 | 39.247 | 39.247 | 39.247 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049026 | 0.049026 | 0.049026 | 0.0 | 0.12 Output | 7.994e-05 | 7.994e-05 | 7.994e-05 | 0.0 | 0.00 Modify | 0.13568 | 0.13568 | 0.13568 | 0.0 | 0.34 Other | | 0.01626 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.46909e+06 ave 2.46909e+06 max 2.46909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2469090 Ave neighs/atom = 617.2725 Neighbor list builds = 0 Dangerous builds = 0 44115.9837611257 LAMMPS calculation completed