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 = 3.5061865 3.5061865 3.5061865 Created orthogonal box = (0 0 0) to (35.061865 35.061865 35.061865) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (35.061865 35.061865 35.061865) create_atoms CPU = 0.000 seconds Initial system volume: 43102.7559830577 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_732106099012_000#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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3734.5514 -3734.5514 -3799.9631 -3799.9631 253.15 253.15 43102.756 43102.756 1620.9472 1620.9472 1000 -3669.123 -3669.123 -3733.3421 -3733.3421 248.53449 248.53449 42646.896 42646.896 -277.31161 -277.31161 Loop time of 393.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.189 hours/ns, 2.544 timesteps/s, 5.088 katom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.88 | 392.88 | 392.88 | 0.0 | 99.95 Neigh | 0.1056 | 0.1056 | 0.1056 | 0.0 | 0.03 Comm | 0.01841 | 0.01841 | 0.01841 | 0.0 | 0.00 Output | 9.9888e-05 | 9.9888e-05 | 9.9888e-05 | 0.0 | 0.00 Modify | 0.067129 | 0.067129 | 0.067129 | 0.0 | 0.02 Other | | 0.007961 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 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: 125686 ave 125686 max 125686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125686 Ave neighs/atom = 62.843 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.764409705417, Press = -32.997480439723 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 10 10 10 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) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3669.123 -3669.123 -3733.3421 -3733.3421 248.53449 248.53449 42646.896 42646.896 -277.31161 -277.31161 2000 -3667.5537 -3667.5537 -3733.4191 -3733.4191 254.90584 254.90584 42503.969 42503.969 119.96479 119.96479 Loop time of 385.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 106.967 hours/ns, 2.597 timesteps/s, 5.194 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 | 384.9 | 384.9 | 384.9 | 0.0 | 99.95 Neigh | 0.098882 | 0.098882 | 0.098882 | 0.0 | 0.03 Comm | 0.016025 | 0.016025 | 0.016025 | 0.0 | 0.00 Output | 4.6788e-05 | 4.6788e-05 | 4.6788e-05 | 0.0 | 0.00 Modify | 0.065026 | 0.065026 | 0.065026 | 0.0 | 0.02 Other | | 0.005994 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 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: 125024 ave 125024 max 125024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125024 Ave neighs/atom = 62.512 Neighbor list builds = 20 Dangerous builds = 0 42563.5204174009 LAMMPS calculation completed