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 = 3.9946083 3.9946083 3.9946083 Created orthogonal box = (0 0 0) to (39.946083 39.946083 39.946083) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.946083 39.946083 39.946083) create_atoms CPU = 0.001 seconds Initial system volume: 63741.5491299752 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_623376124862_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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12987.926 -12987.926 -13139.458 -13139.458 293.15 293.15 63741.549 63741.549 2539.2375 2539.2375 1000 -12831.512 -12831.512 -12982.316 -12982.316 291.73938 291.73938 65360.7 65360.7 -306.02059 -306.02059 Loop time of 17.7301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.873 ns/day, 4.925 hours/ns, 56.401 timesteps/s, 225.605 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.47 | 17.47 | 17.47 | 0.0 | 98.53 Neigh | 0.088398 | 0.088398 | 0.088398 | 0.0 | 0.50 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 0.15 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.00 Modify | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.75 Other | | 0.01266 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 468626 ave 468626 max 468626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468626 Ave neighs/atom = 117.1565 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.648565527669, Press = 26.9779463186734 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12831.512 -12831.512 -12982.316 -12982.316 291.73938 291.73938 65360.7 65360.7 -306.02059 -306.02059 2000 -12825.351 -12825.351 -12979.056 -12979.056 297.35198 297.35198 65385.929 65385.929 -198.25519 -198.25519 Loop time of 15.7394 on 1 procs for 1000 steps with 4000 atoms Performance: 5.489 ns/day, 4.372 hours/ns, 63.535 timesteps/s, 254.139 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 | 15.548 | 15.548 | 15.548 | 0.0 | 98.78 Neigh | 0.02833 | 0.02833 | 0.02833 | 0.0 | 0.18 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 0.16 Output | 5.6987e-05 | 5.6987e-05 | 5.6987e-05 | 0.0 | 0.00 Modify | 0.12395 | 0.12395 | 0.12395 | 0.0 | 0.79 Other | | 0.01404 | | | 0.09 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: 468040 ave 468040 max 468040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468040 Ave neighs/atom = 117.01 Neighbor list builds = 2 Dangerous builds = 0 65319.9944179407 LAMMPS calculation completed d