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 = 3.92 3.92 3.92 Created orthogonal box = (0 0 0) to (39.2 39.2 39.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.2 39.2 39.2) create_atoms CPU = 0.001 seconds Initial system volume: 60236.2901432265 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_757342646688_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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 -22938.806 -22938.806 -23080 -23080 273.15 273.15 60236.29 60236.29 2503.6765 2503.6765 1000 -22796.022 -22796.022 -22937.562 -22937.562 273.82016 273.82016 60662.156 60662.156 -2907.7276 -2907.7276 Loop time of 7.72108 on 1 procs for 1000 steps with 4000 atoms Performance: 11.190 ns/day, 2.145 hours/ns, 129.516 timesteps/s, 518.062 katom-step/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3848 | 7.3848 | 7.3848 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029747 | 0.029747 | 0.029747 | 0.0 | 0.39 Output | 8.1263e-05 | 8.1263e-05 | 8.1263e-05 | 0.0 | 0.00 Modify | 0.26946 | 0.26946 | 0.26946 | 0.0 | 3.49 Other | | 0.03694 | | | 0.48 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 = 273.23885434736, Press = -122.030861487669 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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 -22796.022 -22796.022 -22937.562 -22937.562 273.82016 273.82016 60662.156 60662.156 -2907.7276 -2907.7276 2000 -22791.455 -22791.455 -22932.4 -22932.4 272.66766 272.66766 60545.227 60545.227 3064.0125 3064.0125 Loop time of 9.45967 on 1 procs for 1000 steps with 4000 atoms Performance: 9.134 ns/day, 2.628 hours/ns, 105.712 timesteps/s, 422.848 katom-step/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2616 | 9.2616 | 9.2616 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020664 | 0.020664 | 0.020664 | 0.0 | 0.22 Output | 5.0876e-05 | 5.0876e-05 | 5.0876e-05 | 0.0 | 0.00 Modify | 0.16715 | 0.16715 | 0.16715 | 0.0 | 1.77 Other | | 0.01022 | | | 0.11 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: 408504 ave 408504 max 408504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408504 Ave neighs/atom = 102.126 Neighbor list builds = 0 Dangerous builds = 0 60604.6406852102 LAMMPS calculation completed d