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 = 3.6150007 3.6150007 3.6150007 Created orthogonal box = (0 0 0) to (36.150007 36.150007 36.150007) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.150007 36.150007 36.150007) create_atoms CPU = 0.000 seconds Initial system volume: 47241.6609139663 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_642748370624_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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13899.785 -13899.785 -14071.994 -14071.994 333.15 333.15 47241.661 47241.661 3893.6127 3893.6127 1000 -13713.75 -13713.75 -13886.911 -13886.911 334.99142 334.99142 48177.763 48177.763 -3.3813773 -3.3813773 Loop time of 6.75883 on 1 procs for 1000 steps with 4000 atoms Performance: 12.783 ns/day, 1.877 hours/ns, 147.955 timesteps/s, 591.818 katom-step/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5246 | 6.5246 | 6.5246 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034331 | 0.034331 | 0.034331 | 0.0 | 0.51 Output | 0.00015686 | 0.00015686 | 0.00015686 | 0.0 | 0.00 Modify | 0.18187 | 0.18187 | 0.18187 | 0.0 | 2.69 Other | | 0.0179 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.416218693981, Press = -97.4041488919861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13713.75 -13713.75 -13886.911 -13886.911 334.99142 334.99142 48177.763 48177.763 -3.3813773 -3.3813773 2000 -13725.115 -13725.115 -13895.291 -13895.291 329.21688 329.21688 48217.783 48217.783 -1995.0192 -1995.0192 Loop time of 5.13827 on 1 procs for 1000 steps with 4000 atoms Performance: 16.815 ns/day, 1.427 hours/ns, 194.618 timesteps/s, 778.473 katom-step/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9836 | 4.9836 | 4.9836 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 0.47 Output | 0.00017884 | 0.00017884 | 0.00017884 | 0.0 | 0.00 Modify | 0.11983 | 0.11983 | 0.11983 | 0.0 | 2.33 Other | | 0.01074 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339894 ave 339894 max 339894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339894 Ave neighs/atom = 84.9735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.484946822746, Press = -8.82159551378973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13725.115 -13725.115 -13895.291 -13895.291 329.21688 329.21688 48217.783 48217.783 -1995.0192 -1995.0192 3000 -13722.898 -13722.898 -13892.936 -13892.936 328.94905 328.94905 48183.674 48183.674 -535.19473 -535.19473 Loop time of 5.05684 on 1 procs for 1000 steps with 4000 atoms Performance: 17.086 ns/day, 1.405 hours/ns, 197.752 timesteps/s, 791.007 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9023 | 4.9023 | 4.9023 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.43 Output | 3.9935e-05 | 3.9935e-05 | 3.9935e-05 | 0.0 | 0.00 Modify | 0.12051 | 0.12051 | 0.12051 | 0.0 | 2.38 Other | | 0.01235 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339762 ave 339762 max 339762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339762 Ave neighs/atom = 84.9405 Neighbor list builds = 0 Dangerous builds = 0 48157.4344231676 LAMMPS calculation completed