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 = 3.1652 3.1652 3.1652 Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.652 31.652 31.652) create_atoms CPU = 0.000 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 31710.5270189675 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_195478838873_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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17734.588 -17734.588 -17800 -17800 253.15 253.15 31710.527 31710.527 2203.2714 2203.2714 1000 -17671.793 -17671.793 -17736.996 -17736.996 252.343 252.343 31712.308 31712.308 1008.0223 1008.0223 Loop time of 2.65844 on 1 procs for 1000 steps with 2000 atoms Performance: 32.500 ns/day, 0.738 hours/ns, 376.160 timesteps/s, 752.320 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 | 2.5712 | 2.5712 | 2.5712 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 0.46 Output | 7.6604e-05 | 7.6604e-05 | 7.6604e-05 | 0.0 | 0.00 Modify | 0.069331 | 0.069331 | 0.069331 | 0.0 | 2.61 Other | | 0.005559 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 249.974485671489, Press = 96.646341020594 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17671.793 -17671.793 -17736.996 -17736.996 252.343 252.343 31712.308 31712.308 1008.0223 1008.0223 2000 -17674.674 -17674.674 -17739.139 -17739.139 249.48677 249.48677 31701.595 31701.595 2626.3702 2626.3702 Loop time of 2.87527 on 1 procs for 1000 steps with 2000 atoms Performance: 30.049 ns/day, 0.799 hours/ns, 347.793 timesteps/s, 695.586 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 | 2.8009 | 2.8009 | 2.8009 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010309 | 0.010309 | 0.010309 | 0.0 | 0.36 Output | 3.9284e-05 | 3.9284e-05 | 3.9284e-05 | 0.0 | 0.00 Modify | 0.059288 | 0.059288 | 0.059288 | 0.0 | 2.06 Other | | 0.004759 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 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: 117406 ave 117406 max 117406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117406 Ave neighs/atom = 58.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.326652697291, Press = 13.5428441452858 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 = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17674.674 -17674.674 -17739.139 -17739.139 249.48677 249.48677 31701.595 31701.595 2626.3702 2626.3702 3000 -17666.899 -17666.899 -17733.268 -17733.268 256.85545 256.85545 31718.758 31718.758 -36.721895 -36.721895 Loop time of 2.86515 on 1 procs for 1000 steps with 2000 atoms Performance: 30.156 ns/day, 0.796 hours/ns, 349.022 timesteps/s, 698.044 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 | 2.7908 | 2.7908 | 2.7908 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010332 | 0.010332 | 0.010332 | 0.0 | 0.36 Output | 3.2782e-05 | 3.2782e-05 | 3.2782e-05 | 0.0 | 0.00 Modify | 0.059263 | 0.059263 | 0.059263 | 0.0 | 2.07 Other | | 0.004725 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3013 ave 3013 max 3013 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: 117210 ave 117210 max 117210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117210 Ave neighs/atom = 58.605 Neighbor list builds = 0 Dangerous builds = 0 31722.0362944083 LAMMPS calculation completed Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair buiuild: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17658.408 -17658.408 -17728.444 -17728.444 271.04785 271.04785 31644.44 31644.44 8982.9093 8982.9093 4000 -17660.11 -17660.11 -17731.373 -17731.373 275.79705 275.79705 31726.783 31726.783 -1522.0389 -1522.0389 Loop time of 3.35719 on 1 procs for 1000 steps with 2000 atoms Performance: 25.736 ns/day, 0.933 hours/ns, 297.868 timesteps/s, 595.736 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 | 3.264 | 3.264 | 3.264 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012709 | 0.012709 | 0.012709 | 0.0 | 0.38 Output | 6.1204e-05 | 6.1204e-05 | 6.1204e-05 | 0.0 | 0.00 Modify | 0.073586 | 0.073586 | 0.073586 | 0.0 | 2.19 Other | | 0.006818 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3042 ave 3042 max 3042 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: 117730 ave 117730 max 117730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117730 Ave neighs/atom = 58.865 Neighbor list builds = 0 Dangerous builds = 0 31716.8258396812 LAMMPS calculation completed Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74