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 = 4.1537 4.1537 4.1537 Created orthogonal box = (0 0 0) to (41.537 41.537 41.537) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (41.537 41.537 41.537) create_atoms CPU = 0.000 seconds Initial system volume: 71664.7149351095 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_463728687265_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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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 -11960.075 -11960.075 -12132.284 -12132.284 333.15 333.15 71664.715 71664.715 2566.6736 2566.6736 1000 -11777.429 -11777.429 -11946.694 -11946.694 327.45418 327.45418 73265.487 73265.487 -1989.9584 -1989.9584 Loop time of 13.4686 on 1 procs for 1000 steps with 4000 atoms Performance: 6.415 ns/day, 3.741 hours/ns, 74.247 timesteps/s, 296.987 katom-step/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.199 | 13.199 | 13.199 | 0.0 | 98.00 Neigh | 0.067486 | 0.067486 | 0.067486 | 0.0 | 0.50 Comm | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.24 Output | 0.00015912 | 0.00015912 | 0.00015912 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 1.15 Other | | 0.01378 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 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: 572092 ave 572092 max 572092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572092 Ave neighs/atom = 143.023 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.247124932206, Press = -64.3841416951424 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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 -11777.429 -11777.429 -11946.694 -11946.694 327.45418 327.45418 73265.487 73265.487 -1989.9584 -1989.9584 2000 -11777.961 -11777.961 -11948.504 -11948.504 329.92613 329.92613 73093.925 73093.925 1199.5294 1199.5294 Loop time of 13.1963 on 1 procs for 1000 steps with 4000 atoms Performance: 6.547 ns/day, 3.666 hours/ns, 75.779 timesteps/s, 303.114 katom-step/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 98.44 Neigh | 0.021417 | 0.021417 | 0.021417 | 0.0 | 0.16 Comm | 0.038132 | 0.038132 | 0.038132 | 0.0 | 0.29 Output | 5.2879e-05 | 5.2879e-05 | 5.2879e-05 | 0.0 | 0.00 Modify | 0.13386 | 0.13386 | 0.13386 | 0.0 | 1.01 Other | | 0.01293 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 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: 572318 ave 572318 max 572318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572318 Ave neighs/atom = 143.0795 Neighbor list builds = 1 Dangerous builds = 0 73126.0818372807 LAMMPS calculation completed