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 = 3.6390299 3.6390299 3.6390299 Created orthogonal box = (0 0 0) to (36.390299 36.390299 36.390299) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.390299 36.390299 36.390299) create_atoms CPU = 0.001 seconds Initial system volume: 48189.9932835559 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_748636486270_006#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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13518.668 -13518.668 -13690.877 -13690.877 333.15 333.15 48189.993 48189.993 3816.9207 3816.9207 1000 -13328.523 -13328.523 -13503.433 -13503.433 338.37425 338.37425 48527.546 48527.546 2764.1248 2764.1248 Loop time of 12.7814 on 1 procs for 1000 steps with 4000 atoms Performance: 6.760 ns/day, 3.550 hours/ns, 78.239 timesteps/s, 312.955 katom-step/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.582 | 12.582 | 12.582 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039855 | 0.039855 | 0.039855 | 0.0 | 0.31 Output | 5.9672e-05 | 5.9672e-05 | 5.9672e-05 | 0.0 | 0.00 Modify | 0.14502 | 0.14502 | 0.14502 | 0.0 | 1.13 Other | | 0.01435 | | | 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.973326104732, Press = 111.055241985078 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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13328.523 -13328.523 -13503.433 -13503.433 338.37425 338.37425 48527.546 48527.546 2764.1248 2764.1248 2000 -13346.425 -13346.425 -13519.596 -13519.596 335.01069 335.01069 48548.85 48548.85 683.82469 683.82469 Loop time of 13.2985 on 1 procs for 1000 steps with 4000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.197 timesteps/s, 300.787 katom-step/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.133 | 13.133 | 13.133 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036832 | 0.036832 | 0.036832 | 0.0 | 0.28 Output | 5.3901e-05 | 5.3901e-05 | 5.3901e-05 | 0.0 | 0.00 Modify | 0.11678 | 0.11678 | 0.11678 | 0.0 | 0.88 Other | | 0.01179 | | | 0.09 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: 711894 ave 711894 max 711894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711894 Ave neighs/atom = 177.9735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186413480153, Press = 5.69954673719041 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 = 8 ghost atom cutoff = 8 binsize = 4, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13346.425 -13346.425 -13519.596 -13519.596 335.01069 335.01069 48548.85 48548.85 683.82469 683.82469 3000 -13349.328 -13349.328 -13519.884 -13519.884 329.95202 329.95202 48517.147 48517.147 1399.1646 1399.1646 Loop time of 14.4645 on 1 procs for 1000 steps with 4000 atoms Performance: 5.973 ns/day, 4.018 hours/ns, 69.135 timesteps/s, 276.539 katom-step/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.269 | 14.269 | 14.269 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036892 | 0.036892 | 0.036892 | 0.0 | 0.26 Output | 5.3781e-05 | 5.3781e-05 | 5.3781e-05 | 0.0 | 0.00 Modify | 0.14701 | 0.14701 | 0.14701 | 0.0 | 1.02 Other | | 0.01139 | | | 0.08 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: 711554 ave 711554 max 711554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711554 Ave neighs/atom = 177.8885 Neighbor list builds = 0 Dangerous builds = 0 48576.5599047639 LAMMPS calculation completed