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 = 4.0561662 4.0561662 4.0561662 Created orthogonal box = (0 -53.196121 0) to (37.615338 53.196121 5.7362853) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9982024 6.804155 5.7362853 Created 683 atoms using lattice units in orthogonal box = (0 -53.196121 0) to (37.615338 53.196121 5.7362853) create_atoms CPU = 0.001 seconds 683 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9982024 6.804155 5.7362853 Created 691 atoms using lattice units in orthogonal box = (0 -53.196121 0) to (37.615338 53.196121 5.7362853) create_atoms CPU = 0.001 seconds 691 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 28 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1371 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_115316750986_001#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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5071.4443 0 -5071.4443 32253.038 103 0 -5198.1866 0 -5198.1866 1753.104 Loop time of 1.25037 on 1 procs for 103 steps with 1371 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 = -5071.44432128477 -5198.18151010859 -5198.18657181576 Force two-norm initial, final = 178.31603 0.21714616 Force max component initial, final = 29.395287 0.10366028 Final line search alpha, max atom move = 1 0.10366028 Iterations, force evaluations = 103 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.236 | 1.236 | 1.236 | 0.0 | 98.85 Neigh | 0.0052477 | 0.0052477 | 0.0052477 | 0.0 | 0.42 Comm | 0.0050447 | 0.0050447 | 0.0050447 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004056 | | | 0.32 Nlocal: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6636 ave 6636 max 6636 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: 172056 ave 172056 max 172056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172056 Ave neighs/atom = 125.49672 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.069 | 5.069 | 5.069 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -5198.1866 0 -5198.1866 1753.104 22956.5 105 0 -5198.2008 0 -5198.2008 -6.2340105 22979.903 Loop time of 0.0315584 on 1 procs for 2 steps with 1371 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 = -5198.18657181576 -5198.19978318173 -5198.20078851239 Force two-norm initial, final = 43.953617 0.31053768 Force max component initial, final = 28.052463 0.2004288 Final line search alpha, max atom move = 0.00023090387 4.6279787e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03101 | 0.03101 | 0.03101 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011773 | 0.00011773 | 0.00011773 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004308 | | | 1.37 Nlocal: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6879 ave 6879 max 6879 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: 175362 ave 175362 max 175362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175362 Ave neighs/atom = 127.9081 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 5.286 | 5.286 | 5.286 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5198.2008 0 -5198.2008 -6.2340105 Loop time of 6.01e-07 on 1 procs for 0 steps with 1371 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: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6879 ave 6879 max 6879 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: 174846 ave 174846 max 174846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174846 Ave neighs/atom = 127.53173 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 5.286 | 5.286 | 5.286 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 -5198.2008 -5198.2008 37.613609 106.45266 5.7391381 -6.2340105 -6.2340105 -6.5413787 -13.981985 1.8213328 2.646422 1258.9968 Loop time of 5.81e-07 on 1 procs for 0 steps with 1371 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6879 ave 6879 max 6879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87423 ave 87423 max 87423 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174846 ave 174846 max 174846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174846 Ave neighs/atom = 127.53173 Neighbor list builds = 0 Dangerous builds = 0 1371 -5198.20078851239 eV 2.64642196430074 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01