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 = 2.8659524 2.8659524 2.8659524 Created orthogonal box = (0 -29.227095 0) to (25.311406 29.227095 4.9639752) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5430729 4.4964761 4.9639752 Created 310 atoms using lattice units in orthogonal box = (0 -29.227095 0) to (25.311406 29.227095 4.9639752) create_atoms CPU = 0.000 seconds 310 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5430729 4.4964761 4.9639752 Created 317 atoms using lattice units in orthogonal box = (0 -29.227095 0) to (25.311406 29.227095 4.9639752) create_atoms CPU = 0.000 seconds 317 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 = 6 12 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 3 atoms, new total = 624 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 = 6 12 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) = 5.334 | 5.334 | 5.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2171.6718 0 -2171.6718 194140.2 100 0 -2657.494 0 -2657.494 7509.8334 Loop time of 1.03133 on 1 procs for 100 steps with 624 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2171.67181376559 -2657.49146651136 -2657.49397372854 Force two-norm initial, final = 930.73824 0.19127165 Force max component initial, final = 331.98551 0.041398339 Final line search alpha, max atom move = 1 0.041398339 Iterations, force evaluations = 100 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0155 | 1.0155 | 1.0155 | 0.0 | 98.47 Neigh | 0.0088811 | 0.0088811 | 0.0088811 | 0.0 | 0.86 Comm | 0.0047256 | 0.0047256 | 0.0047256 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002214 | | | 0.21 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6735 ave 6735 max 6735 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: 205972 ave 205972 max 205972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205972 Ave neighs/atom = 330.08333 Neighbor list builds = 2 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 = 6 12 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 : 100 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) = 5.334 | 5.334 | 5.334 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -2657.494 0 -2657.494 7509.8334 7344.4879 106 0 -2657.6464 0 -2657.6464 -8.7155559 7377.5787 Loop time of 0.0490292 on 1 procs for 6 steps with 624 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2657.49397372853 -2657.64625470131 -2657.6464264315 Force two-norm initial, final = 70.032485 0.36687666 Force max component initial, final = 63.390043 0.12209958 Final line search alpha, max atom move = 0.00043621636 5.3261833e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048068 | 0.048068 | 0.048068 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020788 | 0.00020788 | 0.00020788 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007529 | | | 1.54 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6765 ave 6765 max 6765 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: 206132 ave 206132 max 206132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206132 Ave neighs/atom = 330.33974 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 = 6 12 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) = 5.472 | 5.472 | 5.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2657.6464 0 -2657.6464 -8.7155559 Loop time of 6.01e-07 on 1 procs for 0 steps with 624 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 6.01e-07 | | |100.00 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6765 ave 6765 max 6765 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: 205794 ave 205794 max 205794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205794 Ave neighs/atom = 329.79808 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 = 6 12 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) = 5.472 | 5.472 | 5.472 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 -2657.6464 -2657.6464 25.286253 58.730065 4.9678548 -8.7155559 -8.7155559 -26.489812 -22.553051 22.896195 2.3059368 549.81909 Loop time of 4.8e-07 on 1 procs for 0 steps with 624 atoms 208.3% 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 | | 4.8e-07 | | |100.00 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6765 ave 6765 max 6765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102897 ave 102897 max 102897 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205794 ave 205794 max 205794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205794 Ave neighs/atom = 329.79808 Neighbor list builds = 0 Dangerous builds = 0 624 -2657.6464264315 eV 2.30593683704655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01