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 = 3.9200812 3.9200812 3.9200812 Created orthogonal box = (0 -46.383027 0) to (56.807374 46.383027 9.6021988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4922713 5.963532 6.4014658 Created 1663 atoms using lattice units in orthogonal box = (0 -46.383027 0) to (56.807374 46.383027 9.6021988) create_atoms CPU = 0.005 seconds 1663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4922713 5.963532 6.4014658 Created 1687 atoms using lattice units in orthogonal box = (0 -46.383027 0) to (56.807374 46.383027 9.6021988) create_atoms CPU = 0.001 seconds 1687 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 = 12 19 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 31 atoms, new total = 3319 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 = 12 19 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) = 8.283 | 8.283 | 8.283 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18989.605 0 -18989.605 -4685.2703 73 0 -19094.733 0 -19094.733 -18008.24 Loop time of 6.63823 on 1 procs for 73 steps with 3319 atoms 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18989.6045341209 -19094.7160391562 -19094.7330268872 Force two-norm initial, final = 60.604455 0.38616767 Force max component initial, final = 8.0789415 0.067194558 Final line search alpha, max atom move = 0.42696272 0.028689571 Iterations, force evaluations = 73 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2901 | 6.2901 | 6.2901 | 0.0 | 94.76 Neigh | 0.16288 | 0.16288 | 0.16288 | 0.0 | 2.45 Comm | 0.023181 | 0.023181 | 0.023181 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.162 | | | 2.44 Nlocal: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13325 ave 13325 max 13325 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: 822156 ave 822156 max 822156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822156 Ave neighs/atom = 247.71196 Neighbor list builds = 4 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 = 12 19 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 : 73 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) = 12.04 | 12.04 | 12.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -19094.733 0 -19094.733 -18008.24 50601.628 78 0 -19096.689 0 -19096.689 -9.6160001 50264.146 Loop time of 0.351934 on 1 procs for 5 steps with 3319 atoms 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19094.7330268872 -19096.6891075043 -19096.689302865 Force two-norm initial, final = 986.70357 0.7309875 Force max component initial, final = 601.02678 0.36073415 Final line search alpha, max atom move = 0.00030427894 0.00010976381 Iterations, force evaluations = 5 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34947 | 0.34947 | 0.34947 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044573 | 0.00044573 | 0.00044573 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00202 | | | 0.57 Nlocal: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13330 ave 13330 max 13330 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: 822140 ave 822140 max 822140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822140 Ave neighs/atom = 247.70714 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 = 12 19 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) = 11.55 | 11.55 | 11.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19096.689 0 -19096.689 -9.6160001 Loop time of 9.12e-07 on 1 procs for 0 steps with 3319 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13432 ave 13432 max 13432 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: 823572 ave 823572 max 823572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823572 Ave neighs/atom = 248.1386 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 = 12 19 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) = 11.55 | 11.55 | 11.55 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 -19096.689 -19096.689 56.745949 92.454329 9.5806768 -9.6160001 -9.6160001 -9.3097774 -8.0655448 -11.472678 2.4659968 2181.0623 Loop time of 1.502e-06 on 1 procs for 0 steps with 3319 atoms 599.2% 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 | | 1.502e-06 | | |100.00 Nlocal: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13432 ave 13432 max 13432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411786 ave 411786 max 411786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 823572 ave 823572 max 823572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823572 Ave neighs/atom = 248.1386 Neighbor list builds = 0 Dangerous builds = 0 3319 -19096.689302865 eV 2.46599681085409 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07