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 = 4.0500001 4.0500001 4.0500001 Created orthogonal box = (0 0 0) to (40.500001 40.500001 40.500001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.500001 40.500001 40.500001) create_atoms CPU = 0.001 seconds Initial system volume: 66430.1285195946 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_418978237058_005#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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, 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 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66430.129 66430.129 2104.0088 2104.0088 1000 -13153.559 -13153.559 -13283.202 -13283.202 250.80255 250.80255 68398.983 68398.983 964.44056 964.44056 Loop time of 8.53101 on 1 procs for 1000 steps with 4000 atoms Performance: 10.128 ns/day, 2.370 hours/ns, 117.219 timesteps/s, 468.877 katom-step/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.229 | 8.229 | 8.229 | 0.0 | 96.46 Neigh | 0.1217 | 0.1217 | 0.1217 | 0.0 | 1.43 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 0.29 Output | 8.5581e-05 | 8.5581e-05 | 8.5581e-05 | 0.0 | 0.00 Modify | 0.14157 | 0.14157 | 0.14157 | 0.0 | 1.66 Other | | 0.01386 | | | 0.16 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: 441076 ave 441076 max 441076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441076 Ave neighs/atom = 110.269 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 252.373645538931, Press = 17.9408626683786 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, 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 -13153.559 -13153.559 -13283.202 -13283.202 250.80255 250.80255 68398.983 68398.983 964.44056 964.44056 2000 -13158.555 -13158.555 -13287.314 -13287.314 249.09169 249.09169 68407.46 68407.46 -127.16562 -127.16562 Loop time of 8.26559 on 1 procs for 1000 steps with 4000 atoms Performance: 10.453 ns/day, 2.296 hours/ns, 120.984 timesteps/s, 483.934 katom-step/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.008 | 8.008 | 8.008 | 0.0 | 96.88 Neigh | 0.084452 | 0.084452 | 0.084452 | 0.0 | 1.02 Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 0.28 Output | 6.5614e-05 | 6.5614e-05 | 6.5614e-05 | 0.0 | 0.00 Modify | 0.13724 | 0.13724 | 0.13724 | 0.0 | 1.66 Other | | 0.01295 | | | 0.16 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: 438402 ave 438402 max 438402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438402 Ave neighs/atom = 109.6005 Neighbor list builds = 6 Dangerous builds = 0 68389.7229368617 LAMMPS calculation completed ted