LAMMPS (23 Jun 2022) 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 = 4.0780001 4.0780001 4.0780001 Created orthogonal box = (0 -65.755776 0) to (32.877888 65.755776 4.0780001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5523229 4.5523229 4.0780001 Created 520 atoms using lattice units in orthogonal box = (0 -65.755776 0) to (32.877888 65.755776 4.0780001) create_atoms CPU = 0.000 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5523229 4.5523229 4.0780001 Created 522 atoms using lattice units in orthogonal box = (0 -65.755776 0) to (32.877888 65.755776 4.0780001) create_atoms CPU = 0.000 seconds 522 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 10 38 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, cut 6.9945097022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1036 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_754413982908_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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2401.8057 0 -2401.8057 286050.5 77 0 -3914.7954 0 -3914.7954 5659.8128 Loop time of 0.27468 on 1 procs for 77 steps with 1036 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2401.80571051063 -3914.79181466111 -3914.79539328165 Force two-norm initial, final = 6248.8351 0.17965195 Force max component initial, final = 2142.8538 0.038874456 Final line search alpha, max atom move = 1 0.038874456 Iterations, force evaluations = 77 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26651 | 0.26651 | 0.26651 | 0.0 | 97.03 Neigh | 0.0029808 | 0.0029808 | 0.0029808 | 0.0 | 1.09 Comm | 0.003024 | 0.003024 | 0.003024 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002162 | | | 0.79 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6266 ave 6266 max 6266 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: 80984 ave 80984 max 80984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80984 Ave neighs/atom = 78.169884 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -3914.7954 0 -3914.7954 5659.8128 17632.547 85 0 -3915.0038 0 -3915.0038 132.68686 17688.227 Loop time of 0.0218159 on 1 procs for 8 steps with 1036 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3914.79539328165 -3915.00304646536 -3915.00378218911 Force two-norm initial, final = 112.08306 4.5942931 Force max component initial, final = 80.920274 3.5388507 Final line search alpha, max atom move = 0.00013655539 0.00048324915 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020638 | 0.020638 | 0.020638 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023667 | 0.00023667 | 0.00023667 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009413 | | | 4.31 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6285 ave 6285 max 6285 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: 80808 ave 80808 max 80808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80808 Ave neighs/atom = 78 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 4.826 | 4.826 | 4.826 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3915.0038 0 -3915.0038 132.68686 Loop time of 5.92e-07 on 1 procs for 0 steps with 1036 atoms 168.9% 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 | | 5.92e-07 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6266 ave 6266 max 6266 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: 80756 ave 80756 max 80756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80756 Ave neighs/atom = 77.949807 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 4.826 | 4.826 | 4.826 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 -3915.0038 -3915.0038 32.954633 132.15849 4.0613717 132.68686 132.68686 220.65899 322.12133 -144.71972 2.7008318 305.28395 Loop time of 5.01e-07 on 1 procs for 0 steps with 1036 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6266 ave 6266 max 6266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40378 ave 40378 max 40378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80756 ave 80756 max 80756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80756 Ave neighs/atom = 77.949807 Neighbor list builds = 0 Dangerous builds = 0 1036 -3915.00378218911 eV 2.70083175698678 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00