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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.001 seconds Initial system volume: 121268.813318623 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_325675357262_002#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 = 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8018.8057 -8018.8057 -8160 -8160 273.15 273.15 121268.81 121268.81 1243.6198 1243.6198 1000 -7881.4001 -7881.4001 -8024.8239 -8024.8239 277.46304 277.46304 123882.82 123882.82 -312.28659 -312.28659 Loop time of 57.7116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.031 hours/ns, 17.328 timesteps/s, 69.310 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.516 | 57.516 | 57.516 | 0.0 | 99.66 Neigh | 0.040673 | 0.040673 | 0.040673 | 0.0 | 0.07 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 0.04 Output | 7.8047e-05 | 7.8047e-05 | 7.8047e-05 | 0.0 | 0.00 Modify | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.21 Other | | 0.01143 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 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: 282142 ave 282142 max 282142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282142 Ave neighs/atom = 70.5355 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.8901559137, Press = -32.6433016878996 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 = 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7881.4001 -7881.4001 -8024.8239 -8024.8239 277.46304 277.46304 123882.82 123882.82 -312.28659 -312.28659 2000 -7872.2017 -7872.2017 -8015.8171 -8015.8171 277.83364 277.83364 124070.46 124070.46 -292.4229 -292.4229 Loop time of 60.3206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.756 hours/ns, 16.578 timesteps/s, 66.312 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.119 | 60.119 | 60.119 | 0.0 | 99.67 Neigh | 0.041795 | 0.041795 | 0.041795 | 0.0 | 0.07 Comm | 0.023408 | 0.023408 | 0.023408 | 0.0 | 0.04 Output | 6.2848e-05 | 6.2848e-05 | 6.2848e-05 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.21 Other | | 0.0114 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838 ave 5838 max 5838 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: 282774 ave 282774 max 282774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282774 Ave neighs/atom = 70.6935 Neighbor list builds = 4 Dangerous builds = 0 123974.999972581 LAMMPS calculation completed d