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 = 6.1409999 6.1409999 6.1409999 Created orthogonal box = (0 0 0) to (61.409999 61.409999 61.409999) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (61.409999 61.409999 61.409999) create_atoms CPU = 0.000 seconds Initial system volume: 231588.644659186 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_144828415103_000#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 = 9.9833 ghost atom cutoff = 9.9833 binsize = 4.99165, bins = 13 13 13 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) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1495.085 -1495.085 -1576.0002 -1576.0002 313.15 313.15 231588.64 231588.64 373.19201 373.19201 1000 -1360.1796 -1360.1796 -1443.5298 -1443.5298 322.57397 322.57397 247173.52 247173.52 54.206238 54.206238 Loop time of 1.66991 on 1 procs for 1000 steps with 2000 atoms Performance: 51.739 ns/day, 0.464 hours/ns, 598.835 timesteps/s, 1.198 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5637 | 1.5637 | 1.5637 | 0.0 | 93.64 Neigh | 0.025531 | 0.025531 | 0.025531 | 0.0 | 1.53 Comm | 0.011231 | 0.011231 | 0.011231 | 0.0 | 0.67 Output | 7.423e-05 | 7.423e-05 | 7.423e-05 | 0.0 | 0.00 Modify | 0.063897 | 0.063897 | 0.063897 | 0.0 | 3.83 Other | | 0.005432 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2647 ave 2647 max 2647 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: 65586 ave 65586 max 65586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65586 Ave neighs/atom = 32.793 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 315.048819571243, Press = 5.84620065530842 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 = 9.9833 ghost atom cutoff = 9.9833 binsize = 4.99165, bins = 13 13 13 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) = 3.324 | 3.324 | 3.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1360.1796 -1360.1796 -1443.5298 -1443.5298 322.57397 322.57397 247173.52 247173.52 54.206238 54.206238 2000 -1371.0164 -1371.0164 -1451.1477 -1451.1477 310.11626 310.11626 246719.01 246719.01 9.9683392 9.9683392 Loop time of 1.74559 on 1 procs for 1000 steps with 2000 atoms Performance: 49.496 ns/day, 0.485 hours/ns, 572.871 timesteps/s, 1.146 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6436 | 1.6436 | 1.6436 | 0.0 | 94.16 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 1.05 Comm | 0.010642 | 0.010642 | 0.010642 | 0.0 | 0.61 Output | 5.1437e-05 | 5.1437e-05 | 5.1437e-05 | 0.0 | 0.00 Modify | 0.067405 | 0.067405 | 0.067405 | 0.0 | 3.86 Other | | 0.00558 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2661 ave 2661 max 2661 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: 65812 ave 65812 max 65812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65812 Ave neighs/atom = 32.906 Neighbor list builds = 6 Dangerous builds = 0 247387.449425174 LAMMPS calculation completed