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 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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0 -48.136725 0) to (17.018902 48.136725 5.1313921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1886917 5.4700824 5.1313921 Created 349 atoms using lattice units in orthogonal box = (0 -48.136725 0) to (17.018902 48.136725 5.1313921) create_atoms CPU = 0.001 seconds 349 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1886917 5.4700824 5.1313921 Created 357 atoms using lattice units in orthogonal box = (0 -48.136725 0) to (17.018902 48.136725 5.1313921) create_atoms CPU = 0.000 seconds 357 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 4 20 2 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 706 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_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 4 20 2 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 cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2503.9961 0 -2503.9961 141264.61 288 0 -2978.0804 0 -2978.0804 -15288.875 Loop time of 3.46931 on 1 procs for 288 steps with 706 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 = -2503.99609863957 -2978.07750458504 -2978.08037694339 Force two-norm initial, final = 1255.491 0.18651105 Force max component initial, final = 500.65591 0.027690755 Final line search alpha, max atom move = 1 0.027690755 Iterations, force evaluations = 288 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3795 | 3.3795 | 3.3795 | 0.0 | 97.41 Neigh | 0.063458 | 0.063458 | 0.063458 | 0.0 | 1.83 Comm | 0.017943 | 0.017943 | 0.017943 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008428 | | | 0.24 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 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: 235024 ave 235024 max 235024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235024 Ave neighs/atom = 332.89518 Neighbor list builds = 9 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 4 20 2 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 cg style minimization ... Unit style : metal Current step : 288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 5.404 | 5.404 | 5.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288 0 -2978.0804 0 -2978.0804 -15288.875 8407.624 318 0 -2985.3453 0 -2985.3453 -24.295893 8316.3657 Loop time of 0.167304 on 1 procs for 30 steps with 706 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2978.0803769434 -2985.34300997473 -2985.34534595349 Force two-norm initial, final = 364.80358 3.0556566 Force max component initial, final = 249.73894 1.2781164 Final line search alpha, max atom move = 0.00023476677 0.00030005927 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15454 | 0.15454 | 0.15454 | 0.0 | 92.37 Neigh | 0.0089617 | 0.0089617 | 0.0089617 | 0.0 | 5.36 Comm | 0.00087095 | 0.00087095 | 0.00087095 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002927 | | | 1.75 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8349 ave 8349 max 8349 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: 237104 ave 237104 max 237104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237104 Ave neighs/atom = 335.84136 Neighbor list builds = 2 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, 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) = 5.544 | 5.544 | 5.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2985.3453 0 -2985.3453 -24.295893 Loop time of 7.01e-07 on 1 procs for 0 steps with 706 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 7.01e-07 | | |100.00 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8437 ave 8437 max 8437 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: 237058 ave 237058 max 237058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237058 Ave neighs/atom = 335.7762 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, 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) = 5.544 | 5.544 | 5.544 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 -2985.3453 -2985.3453 16.785764 99.012414 5.0038332 -24.295893 -24.295893 68.624182 -253.23884 111.72698 2.3707324 2148.035 Loop time of 5.61e-07 on 1 procs for 0 steps with 706 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8437 ave 8437 max 8437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118529 ave 118529 max 118529 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 237058 ave 237058 max 237058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237058 Ave neighs/atom = 335.7762 Neighbor list builds = 0 Dangerous builds = 0 706 -2985.34534595349 eV 2.37073240924779 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04