LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task 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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -39.243438 0.0000000) to (27.749301 39.243438 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3841927 5.8572295 4.7943490 Created 268 atoms using lattice units in orthogonal box = (0.0000000 -39.243438 0.0000000) to (27.749301 39.243438 4.7943490) create_atoms CPU = 0.001 seconds 268 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3841927 5.8572295 4.7943490 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -39.243438 0.0000000) to (27.749301 39.243438 4.7943490) create_atoms CPU = 0.001 seconds 270 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 8 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 534 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_959249795837_003#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.10 | 12.10 | 12.10 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1814225.7 0 1814225.7 1.1288949e+09 383 0 -19446.224 0 -19446.224 -308285.45 Loop time of 8.5138 on 1 procs for 383 steps with 534 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 1814225.73966066 -19446.2056101899 -19446.2239721637 Force two-norm initial, final = 13146211.0 2.1034474 Force max component initial, final = 4622717.5 0.23057165 Final line search alpha, max atom move = 0.23911039 0.055132075 Iterations, force evaluations = 383 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6626 | 7.6626 | 7.6626 | 0.0 | 90.00 Neigh | 0.67137 | 0.67137 | 0.67137 | 0.0 | 7.89 Comm | 0.13536 | 0.13536 | 0.13536 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04447 | | | 0.52 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18602.0 ave 18602 max 18602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 988218.0 ave 988218 max 988218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988218 Ave neighs/atom = 1850.5955 Neighbor list builds = 15 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.10 | 12.10 | 12.10 Mbytes Step Temp E_pair E_mol TotEng Press Volume 383 0 -19446.224 0 -19446.224 -308285.45 10441.881 471 0 -19794.96 0 -19794.96 6613.2568 10192.667 Loop time of 1.3153 on 1 procs for 88 steps with 534 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19446.2239721638 -19794.9406705304 -19794.9599190067 Force two-norm initial, final = 10159.726 95.561823 Force max component initial, final = 9777.6007 68.561863 Final line search alpha, max atom move = 2.8561029e-05 0.0019581973 Iterations, force evaluations = 88 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2009 | 1.2009 | 1.2009 | 0.0 | 91.30 Neigh | 0.041209 | 0.041209 | 0.041209 | 0.0 | 3.13 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05752 | | | 4.37 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18951.0 ave 18951 max 18951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 999368.0 ave 999368 max 999368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999368 Ave neighs/atom = 1871.4757 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 12.00 | 12.00 | 12.00 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19794.96 0 -19794.96 6613.2568 Loop time of 2.202e-06 on 1 procs for 0 steps with 534 atoms 181.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.202e-06 | | |100.00 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19160.0 ave 19160 max 19160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01068e+06 ave 1.01068e+06 max 1.01068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1010680 Ave neighs/atom = 1892.6592 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 3 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 12.00 | 12.00 | 12.00 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -19794.96 -19794.96 26.235385 79.425961 4.8914536 6613.2568 6613.2568 3020.5711 5823.7394 10995.46 2.9359627 3384.6608 Loop time of 2.921e-06 on 1 procs for 0 steps with 534 atoms 273.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.921e-06 | | |100.00 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19160.0 ave 19160 max 19160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 505340.0 ave 505340 max 505340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01068e+06 ave 1.01068e+06 max 1.01068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1010680 Ave neighs/atom = 1892.6592 Neighbor list builds = 0 Dangerous builds = 0 534 -19794.9599190068 eV 2.93596271341612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10