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 = 5.7913857 5.7913857 5.7913857 Created orthogonal box = (0 0 0) to (57.913857 57.913857 57.913857) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (57.913857 57.913857 57.913857) create_atoms CPU = 0.000 seconds Initial system volume: 194243.936722195 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_754498969542_004#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 = 21.5283 ghost atom cutoff = 21.5283 binsize = 10.76415, bins = 6 6 6 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) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1497.9773 -1497.9773 -1563.389 -1563.389 253.15 253.15 194243.94 194243.94 359.68842 359.68842 1000 -1406.175 -1406.175 -1471.6269 -1471.6269 253.30535 253.30535 207748.34 207748.34 -27.373932 -27.373932 Loop time of 14.5517 on 1 procs for 1000 steps with 2000 atoms Performance: 5.937 ns/day, 4.042 hours/ns, 68.721 timesteps/s, 137.441 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 | 14.257 | 14.257 | 14.257 | 0.0 | 97.98 Neigh | 0.17927 | 0.17927 | 0.17927 | 0.0 | 1.23 Comm | 0.034708 | 0.034708 | 0.034708 | 0.0 | 0.24 Output | 0.00017073 | 0.00017073 | 0.00017073 | 0.0 | 0.00 Modify | 0.070461 | 0.070461 | 0.070461 | 0.0 | 0.48 Other | | 0.009804 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8546 ave 8546 max 8546 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: 799222 ave 799222 max 799222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799222 Ave neighs/atom = 399.611 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 254.556677739036, Press = -4.39598637259219 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 = 21.5283 ghost atom cutoff = 21.5283 binsize = 10.76415, bins = 6 6 6 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) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1406.175 -1406.175 -1471.6269 -1471.6269 253.30535 253.30535 207748.34 207748.34 -27.373932 -27.373932 2000 -1423.6269 -1423.6269 -1490.1874 -1490.1874 257.5958 257.5958 205223.12 205223.12 41.560946 41.560946 Loop time of 13.2495 on 1 procs for 1000 steps with 2000 atoms Performance: 6.521 ns/day, 3.680 hours/ns, 75.474 timesteps/s, 150.949 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 | 12.998 | 12.998 | 12.998 | 0.0 | 98.10 Neigh | 0.13694 | 0.13694 | 0.13694 | 0.0 | 1.03 Comm | 0.03198 | 0.03198 | 0.03198 | 0.0 | 0.24 Output | 3.9824e-05 | 3.9824e-05 | 3.9824e-05 | 0.0 | 0.00 Modify | 0.072591 | 0.072591 | 0.072591 | 0.0 | 0.55 Other | | 0.009616 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8637 ave 8637 max 8637 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: 803156 ave 803156 max 803156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803156 Ave neighs/atom = 401.578 Neighbor list builds = 7 Dangerous builds = 0 206693.757425126 LAMMPS calculation completed ed