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 = 4.0899999 4.0899999 4.0899999 Created orthogonal box = (0 0 0) to (40.899999 40.899999 40.899999) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.899999 40.899999 40.899999) create_atoms CPU = 0.001 seconds Initial system volume: 68417.9250665492 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_626948998302_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 = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11269.144 -11269.144 -11400 -11400 253.15 253.15 68417.925 68417.925 2042.883 2042.883 1000 -11131.66 -11131.66 -11260.735 -11260.735 249.70377 249.70377 69402.213 69402.213 662.61824 662.61824 Loop time of 7.98198 on 1 procs for 1000 steps with 4000 atoms Performance: 10.824 ns/day, 2.217 hours/ns, 125.282 timesteps/s, 501.129 katom-step/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7319 | 7.7319 | 7.7319 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038591 | 0.038591 | 0.038591 | 0.0 | 0.48 Output | 7.7696e-05 | 7.7696e-05 | 7.7696e-05 | 0.0 | 0.00 Modify | 0.19275 | 0.19275 | 0.19275 | 0.0 | 2.41 Other | | 0.01868 | | | 0.23 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 = 253.129278889025, Press = 18.5066207813447 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 = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11131.66 -11131.66 -11260.735 -11260.735 249.70377 249.70377 69402.213 69402.213 662.61824 662.61824 2000 -11135.427 -11135.427 -11264.475 -11264.475 249.65271 249.65271 69469.883 69469.883 -549.97984 -549.97984 Loop time of 7.0852 on 1 procs for 1000 steps with 4000 atoms Performance: 12.194 ns/day, 1.968 hours/ns, 141.139 timesteps/s, 564.557 katom-step/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9121 | 6.9121 | 6.9121 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033677 | 0.033677 | 0.033677 | 0.0 | 0.48 Output | 5.0505e-05 | 5.0505e-05 | 5.0505e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 1.83 Other | | 0.00986 | | | 0.14 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: 370274 ave 370274 max 370274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370274 Ave neighs/atom = 92.5685 Neighbor list builds = 0 Dangerous builds = 0 69429.8156531675 LAMMPS calculation completed eted