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_108983864770_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 -15500.504 -15500.504 -15641.698 -15641.698 273.15 273.15 58630.809 58630.809 2572.1967 2572.1967 1000 -15350.194 -15350.194 -15492.014 -15492.014 274.36061 274.36061 59262.565 59262.565 -548.22682 -548.22682 Loop time of 8.98002 on 1 procs for 1000 steps with 4000 atoms Performance: 9.621 ns/day, 2.494 hours/ns, 111.358 timesteps/s, 445.433 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7919 | 8.7919 | 8.7919 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034239 | 0.034239 | 0.034239 | 0.0 | 0.38 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.13956 | 0.13956 | 0.13956 | 0.0 | 1.55 Other | | 0.01415 | | | 0.16 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 = 272.795345142026, Press = 19.7738967935018 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 -15350.194 -15350.194 -15492.014 -15492.014 274.36061 274.36061 59262.565 59262.565 -548.22682 -548.22682 2000 -15352.177 -15352.177 -15496.675 -15496.675 279.54079 279.54079 59282.236 59282.236 -1699.258 -1699.258 Loop time of 9.59133 on 1 procs for 1000 steps with 4000 atoms Performance: 9.008 ns/day, 2.664 hours/ns, 104.261 timesteps/s, 417.043 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 | 9.4113 | 9.4113 | 9.4113 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031456 | 0.031456 | 0.031456 | 0.0 | 0.33 Output | 6.2467e-05 | 6.2467e-05 | 6.2467e-05 | 0.0 | 0.00 Modify | 0.13529 | 0.13529 | 0.13529 | 0.0 | 1.41 Other | | 0.01323 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8119 ave 8119 max 8119 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: 562108 ave 562108 max 562108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562108 Ave neighs/atom = 140.527 Neighbor list builds = 0 Dangerous builds = 0 59239.0289480593 LAMMPS calculation completed d d