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 = 3.6150004 3.6150004 3.6150004 Created orthogonal box = (0 0 0) to (36.150004 36.150004 36.150004) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.150004 36.150004 36.150004) create_atoms CPU = 0.000 seconds Initial system volume: 47241.6477695707 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_762798677854_001#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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13910.063 -13910.063 -14071.934 -14071.934 313.15 313.15 47241.648 47241.648 3660.0524 3660.0524 1000 -13730.533 -13730.533 -13893.091 -13893.091 314.47913 314.47913 48199.209 48199.209 552.29317 552.29317 Loop time of 7.06768 on 1 procs for 1000 steps with 4000 atoms Performance: 12.225 ns/day, 1.963 hours/ns, 141.489 timesteps/s, 565.956 katom-step/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8309 | 6.8309 | 6.8309 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029998 | 0.029998 | 0.029998 | 0.0 | 0.42 Output | 8.9318e-05 | 8.9318e-05 | 8.9318e-05 | 0.0 | 0.00 Modify | 0.18648 | 0.18648 | 0.18648 | 0.0 | 2.64 Other | | 0.02023 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.079827673943, Press = 103.775629485549 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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13730.533 -13730.533 -13893.091 -13893.091 314.47913 314.47913 48199.209 48199.209 552.29317 552.29317 2000 -13744.836 -13744.836 -13904.629 -13904.629 309.12954 309.12954 48208.111 48208.111 -1597.5852 -1597.5852 Loop time of 5.40642 on 1 procs for 1000 steps with 4000 atoms Performance: 15.981 ns/day, 1.502 hours/ns, 184.965 timesteps/s, 739.862 katom-step/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2587 | 5.2587 | 5.2587 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 0.38 Output | 5.5835e-05 | 5.5835e-05 | 5.5835e-05 | 0.0 | 0.00 Modify | 0.11694 | 0.11694 | 0.11694 | 0.0 | 2.16 Other | | 0.0102 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 339338 ave 339338 max 339338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339338 Ave neighs/atom = 84.8345 Neighbor list builds = 0 Dangerous builds = 0 48148.1031225208 LAMMPS calculation completed