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 = 2.999912 2.999912 2.999912 Created orthogonal box = (0 0 0) to (29.99912 29.99912 29.99912) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (29.99912 29.99912 29.99912) create_atoms CPU = 0.000 seconds Initial system volume: 26997.6228949697 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_744610363128_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 = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10529.421 -10529.421 -10600 -10600 273.15 273.15 26997.623 26997.623 2792.3892 2792.3892 1000 -10455.2 -10455.2 -10525.288 -10525.288 271.25059 271.25059 27177 27177 -472.85188 -472.85188 Loop time of 47.5169 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.199 hours/ns, 21.045 timesteps/s, 42.090 katom-step/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 | 47.435 | 47.435 | 47.435 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015256 | 0.015256 | 0.015256 | 0.0 | 0.03 Output | 6.915e-05 | 6.915e-05 | 6.915e-05 | 0.0 | 0.00 Modify | 0.061057 | 0.061057 | 0.061057 | 0.0 | 0.13 Other | | 0.005819 | | | 0.01 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.230212751261, Press = -132.317277980592 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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10455.2 -10455.2 -10525.288 -10525.288 271.25059 271.25059 27177 27177 -472.85188 -472.85188 2000 -10458.134 -10458.134 -10527.948 -10527.948 270.18746 270.18746 27172.107 27172.107 -278.40031 -278.40031 Loop time of 49.6146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.741 ns/day, 13.782 hours/ns, 20.155 timesteps/s, 40.311 katom-step/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 | 49.532 | 49.532 | 49.532 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014952 | 0.014952 | 0.014952 | 0.0 | 0.03 Output | 5.1587e-05 | 5.1587e-05 | 5.1587e-05 | 0.0 | 0.00 Modify | 0.06212 | 0.06212 | 0.06212 | 0.0 | 0.13 Other | | 0.005596 | | | 0.01 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: 223796 ave 223796 max 223796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223796 Ave neighs/atom = 111.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.166936588212, Press = -7.83910838367337 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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10458.134 -10458.134 -10527.948 -10527.948 270.18746 270.18746 27172.107 27172.107 -278.40031 -278.40031 3000 -10464.3 -10464.3 -10533.65 -10533.65 268.39411 268.39411 27144.026 27144.026 705.96044 705.96044 Loop time of 49.6882 on 1 procs for 1000 steps with 2000 atoms Performance: 1.739 ns/day, 13.802 hours/ns, 20.126 timesteps/s, 40.251 katom-step/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 | 49.605 | 49.605 | 49.605 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.03 Output | 5.4782e-05 | 5.4782e-05 | 5.4782e-05 | 0.0 | 0.00 Modify | 0.062198 | 0.062198 | 0.062198 | 0.0 | 0.13 Other | | 0.005569 | | | 0.01 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: 223806 ave 223806 max 223806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223806 Ave neighs/atom = 111.903 Neighbor list builds = 0 Dangerous builds = 0 27165.5472389194 LAMMPS calculation completed