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 = 4.0310361 4.0310361 4.0310361 Created orthogonal box = (0 0 0) to (40.310361 40.310361 40.310361) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.310361 40.310361 40.310361) create_atoms CPU = 0.001 seconds Initial system volume: 65501.3219949122 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_699137396381_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 = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13295.926 -13295.926 -13437.12 -13437.12 273.15 273.15 65501.322 65501.322 2302.4251 2302.4251 1000 -13155.411 -13155.411 -13297.863 -13297.863 275.58416 275.58416 66333.36 66333.36 -198.45219 -198.45219 Loop time of 5.2546 on 1 procs for 1000 steps with 4000 atoms Performance: 16.443 ns/day, 1.460 hours/ns, 190.310 timesteps/s, 761.238 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 | 5.0839 | 5.0839 | 5.0839 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 0.41 Output | 8.2145e-05 | 8.2145e-05 | 8.2145e-05 | 0.0 | 0.00 Modify | 0.13718 | 0.13718 | 0.13718 | 0.0 | 2.61 Other | | 0.01205 | | | 0.23 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.40917689448, Press = -11.5094162788006 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 = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13155.411 -13155.411 -13297.863 -13297.863 275.58416 275.58416 66333.36 66333.36 -198.45219 -198.45219 2000 -13160.525 -13160.525 -13298.757 -13298.757 267.4198 267.4198 66351.18 66351.18 -552.48549 -552.48549 Loop time of 9.17452 on 1 procs for 1000 steps with 4000 atoms Performance: 9.417 ns/day, 2.548 hours/ns, 108.998 timesteps/s, 435.990 katom-step/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9828 | 8.9828 | 8.9828 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.25 Output | 6.1616e-05 | 6.1616e-05 | 6.1616e-05 | 0.0 | 0.00 Modify | 0.15559 | 0.15559 | 0.15559 | 0.0 | 1.70 Other | | 0.0136 | | | 0.15 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: 496088 ave 496088 max 496088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496088 Ave neighs/atom = 124.022 Neighbor list builds = 0 Dangerous builds = 0 66298.1294333786 LAMMPS calculation completed eted