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 = 3.5181211 3.5181211 3.5181211 Created orthogonal box = (0 0 0) to (35.181211 35.181211 35.181211) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.181211 35.181211 35.181211) create_atoms CPU = 0.001 seconds Initial system volume: 43544.4051709683 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_149104665840_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17390.503 -17390.503 -17542.035 -17542.035 293.15 293.15 43544.405 43544.405 3717.0104 3717.0104 1000 -17238.113 -17238.113 -17390.728 -17390.728 295.24472 295.24472 43902.843 43902.843 -236.61909 -236.61909 Loop time of 23.864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.621 ns/day, 6.629 hours/ns, 41.904 timesteps/s, 167.616 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.66 | 23.66 | 23.66 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 0.18 Output | 0.00011056 | 0.00011056 | 0.00011056 | 0.0 | 0.00 Modify | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.58 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.910579862362, Press = -38.2525774553894 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17238.113 -17238.113 -17390.728 -17390.728 295.24472 295.24472 43902.843 43902.843 -236.61909 -236.61909 2000 -17245.301 -17245.301 -17394.745 -17394.745 289.11079 289.11079 43907.153 43907.153 -672.07053 -672.07053 Loop time of 26.2231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.295 ns/day, 7.284 hours/ns, 38.134 timesteps/s, 152.538 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.021 | 26.021 | 26.021 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042964 | 0.042964 | 0.042964 | 0.0 | 0.16 Output | 7.9419e-05 | 7.9419e-05 | 7.9419e-05 | 0.0 | 0.00 Modify | 0.14107 | 0.14107 | 0.14107 | 0.0 | 0.54 Other | | 0.01807 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33338e+06 ave 1.33338e+06 max 1.33338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333382 Ave neighs/atom = 333.3455 Neighbor list builds = 0 Dangerous builds = 0 43888.6212560598 LAMMPS calculation completed