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 = 5.4311412 5.4311412 5.4311412 Created orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412) create_atoms CPU = 0.001 seconds Initial system volume: 160203.972515028 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_883726743759_002#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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 16 16 16 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) = 8.657 | 8.657 | 8.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36700.598 -36700.598 -37045.059 -37045.059 333.15 333.15 160203.97 160203.97 2296.616 2296.616 1000 -36325.992 -36325.992 -36669.665 -36669.665 332.38837 332.38837 159076.1 159076.1 -347.0344 -347.0344 Loop time of 117.739 on 1 procs for 1000 steps with 8000 atoms Performance: 0.734 ns/day, 32.705 hours/ns, 8.493 timesteps/s, 67.947 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.42 | 117.42 | 117.42 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034831 | 0.034831 | 0.034831 | 0.0 | 0.03 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.26564 | 0.26564 | 0.26564 | 0.0 | 0.23 Other | | 0.02368 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.355858599189, Press = -17.3636600428525 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 = 7.24 ghost atom cutoff = 7.24 binsize = 3.62, bins = 15 15 15 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) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36325.992 -36325.992 -36669.665 -36669.665 332.38837 332.38837 159076.1 159076.1 -347.0344 -347.0344 2000 -36338.445 -36338.445 -36681.432 -36681.432 331.72398 331.72398 158955.55 158955.55 826.57423 826.57423 Loop time of 120.319 on 1 procs for 1000 steps with 8000 atoms Performance: 0.718 ns/day, 33.422 hours/ns, 8.311 timesteps/s, 66.490 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 | 120.01 | 120.01 | 120.01 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035447 | 0.035447 | 0.035447 | 0.0 | 0.03 Output | 0.0001783 | 0.0001783 | 0.0001783 | 0.0 | 0.00 Modify | 0.24549 | 0.24549 | 0.24549 | 0.0 | 0.20 Other | | 0.02405 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 683124 ave 683124 max 683124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683124 Ave neighs/atom = 85.3905 Neighbor list builds = 0 Dangerous builds = 0 159105.380264641 LAMMPS calculation completed