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 = 4.0737181 4.0737181 4.0737181 Created orthogonal box = (0 0 0) to (40.737181 40.737181 40.737181) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.737181 40.737181 40.737181) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 67604.0832326439 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_128037485276_003#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12126.964 -12126.964 -12268.158 -12268.158 273.15 273.15 67604.083 67604.083 2230.8018 2230.8018 1000 -11976.271 -11976.271 -12119.689 -12119.689 277.4504 277.4504 69475.046 69475.046 -200.16161 -200.16161 Loop time of 19.1966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.093 timesteps/s, 208.370 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.975 | 18.975 | 18.975 | 0.0 | 98.85 Neigh | 0.025387 | 0.025387 | 0.025387 | 0.0 | 0.13 Comm | 0.036001 | 0.036001 | 0.036001 | 0.0 | 0.19 Output | 0.00046073 | 0.00046073 | 0.00046073 | 0.0 | 0.00 Modify | 0.13902 | 0.13902 | 0.13902 | 0.0 | 0.72 Other | | 0.02049 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 773180 ave 773180 max 773180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773180 Ave neighs/atom = 193.295 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 272.433637918711, Press = -5.55647168688265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual 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) = 6.242 | 6.242 | 6.242 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11976.271 -11976.271 -12119.689 -12119.689 277.4504 277.4504 69475.046 69475.046 -200.16161 -200.16161 2000 -11974.721 -11974.721 -12114.785 -12114.785 270.96269 270.96269 69557.132 69557.132 -576.05225 -576.05225 Loop time of 18.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.919 timesteps/s, 211.674 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.692 | 18.692 | 18.692 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036437 | 0.036437 | 0.036437 | 0.0 | 0.19 Output | 7.8848e-05 | 7.8848e-05 | 7.8848e-05 | 0.0 | 0.00 Modify | 0.14669 | 0.14669 | 0.14669 | 0.0 | 0.78 Other | | 0.02145 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 773872 ave 773872 max 773872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773872 Ave neighs/atom = 193.468 Neighbor list builds = 0 Dangerous builds = 0 69473.3893035205 LAMMPS calculation completed d