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 = 3.8848593 3.8848593 3.8848593 Created orthogonal box = (0 0 0) to (38.848593 38.848593 38.848593) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.848593 38.848593 38.848593) create_atoms CPU = 0.001 seconds Initial system volume: 58630.8087599152 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_104806802344_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15469.489 -15469.489 -15641.698 -15641.698 333.15 333.15 58630.809 58630.809 3137.2123 3137.2123 1000 -15284.759 -15284.759 -15457.988 -15457.988 335.12346 335.12346 59401.588 59401.588 -890.9922 -890.9922 Loop time of 9.15527 on 1 procs for 1000 steps with 4000 atoms Performance: 9.437 ns/day, 2.543 hours/ns, 109.227 timesteps/s, 436.907 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9799 | 8.9799 | 8.9799 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030384 | 0.030384 | 0.030384 | 0.0 | 0.33 Output | 9.4588e-05 | 9.4588e-05 | 9.4588e-05 | 0.0 | 0.00 Modify | 0.13128 | 0.13128 | 0.13128 | 0.0 | 1.43 Other | | 0.01364 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.61523599984, Press = -29.6064469956516 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15284.759 -15284.759 -15457.988 -15457.988 335.12346 335.12346 59401.588 59401.588 -890.9922 -890.9922 2000 -15293.864 -15293.864 -15465.65 -15465.65 332.33029 332.33029 59341.366 59341.366 357.43281 357.43281 Loop time of 10.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 8.311 ns/day, 2.888 hours/ns, 96.189 timesteps/s, 384.758 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.198 | 10.198 | 10.198 | 0.0 | 98.09 Neigh | 0.016991 | 0.016991 | 0.016991 | 0.0 | 0.16 Comm | 0.03139 | 0.03139 | 0.03139 | 0.0 | 0.30 Output | 0.00013501 | 0.00013501 | 0.00013501 | 0.0 | 0.00 Modify | 0.13636 | 0.13636 | 0.13636 | 0.0 | 1.31 Other | | 0.01361 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8085 ave 8085 max 8085 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: 563278 ave 563278 max 563278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563278 Ave neighs/atom = 140.8195 Neighbor list builds = 1 Dangerous builds = 0 59368.6341778797 LAMMPS calculation completed d