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 # Using KIM Simulator Model : Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.1881938 3.1881938 3.1881938 Created orthogonal box = (0 0 0) to (31.881938 31.881938 31.881938) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.881938 31.881938 31.881938) create_atoms CPU = 0.000 seconds Initial system volume: 32406.6490316337 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/SM_163270462402_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 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.147 | 5.147 | 5.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17702.588 -17702.588 -17773.168 -17773.168 273.15 273.15 32406.649 32406.649 2326.2629 2326.2629 1000 -17630.787 -17630.787 -17702.922 -17702.922 279.17088 279.17088 32521.489 32521.489 -1333.7201 -1333.7201 Loop time of 82.3138 on 1 procs for 1000 steps with 2000 atoms Performance: 1.050 ns/day, 22.865 hours/ns, 12.149 timesteps/s, 24.297 katom-step/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.18 | 82.18 | 82.18 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028552 | 0.028552 | 0.028552 | 0.0 | 0.03 Output | 8.1123e-05 | 8.1123e-05 | 8.1123e-05 | 0.0 | 0.00 Modify | 0.094262 | 0.094262 | 0.094262 | 0.0 | 0.11 Other | | 0.01075 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.77724568177, Press = 3.69983985633106 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.147 | 5.147 | 5.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17630.787 -17630.787 -17702.922 -17702.922 279.17088 279.17088 32521.489 32521.489 -1333.7201 -1333.7201 2000 -17631.388 -17631.388 -17701.332 -17701.332 270.6882 270.6882 32503.517 32503.517 461.45062 461.45062 Loop time of 78.2196 on 1 procs for 1000 steps with 2000 atoms Performance: 1.105 ns/day, 21.728 hours/ns, 12.785 timesteps/s, 25.569 katom-step/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.107 | 78.107 | 78.107 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 0.02 Output | 7.5722e-05 | 7.5722e-05 | 7.5722e-05 | 0.0 | 0.00 Modify | 0.086413 | 0.086413 | 0.086413 | 0.0 | 0.11 Other | | 0.009379 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.223982503455, Press = 5.17556633995343 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.147 | 5.147 | 5.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17631.388 -17631.388 -17701.332 -17701.332 270.6882 270.6882 32503.517 32503.517 461.45062 461.45062 3000 -17631.383 -17631.383 -17701.421 -17701.421 271.05428 271.05428 32495.238 32495.238 1231.257 1231.257 Loop time of 75.7931 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.054 hours/ns, 13.194 timesteps/s, 26.388 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 | 75.683 | 75.683 | 75.683 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017655 | 0.017655 | 0.017655 | 0.0 | 0.02 Output | 6.8118e-05 | 6.8118e-05 | 6.8118e-05 | 0.0 | 0.00 Modify | 0.081291 | 0.081291 | 0.081291 | 0.0 | 0.11 Other | | 0.011 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 32508.7621738637 LAMMPS calculation completed ed