LAMMPS (30 Jul 2021) 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 = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 -41.301914 0.0000000) to (35.768506 41.301914 7.0147812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4199883 6.3541405 7.0147812 Created 624 atoms using lattice units in orthogonal box = (0.0000000 -41.301914 0.0000000) to (35.768506 41.301914 7.0147812) create_atoms CPU = 0.001 seconds 624 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4199883 6.3541405 7.0147812 Created 629 atoms using lattice units in orthogonal box = (0.0000000 -41.301914 0.0000000) to (35.768506 41.301914 7.0147812) create_atoms CPU = 0.001 seconds 629 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 28 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1253 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_022920256108_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3972.2187 0 -3972.2187 29338.4 57 0 -4179.8099 0 -4179.8099 8501.7711 Loop time of 2.0389 on 1 procs for 57 steps with 1253 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 = -3972.21865649209 -4179.8064951958 -4179.80990182169 Force two-norm initial, final = 230.43864 0.67927233 Force max component initial, final = 68.609723 0.26304429 Final line search alpha, max atom move = 0.67245177 0.17688460 Iterations, force evaluations = 57 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0097 | 2.0097 | 2.0097 | 0.0 | 98.57 Neigh | 0.018044 | 0.018044 | 0.018044 | 0.0 | 0.88 Comm | 0.0045093 | 0.0045093 | 0.0045093 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00667 | | | 0.33 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825.00 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67228.0 ave 67228 max 67228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67228 Ave neighs/atom = 53.653631 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -4179.8099 0 -4179.8099 8501.7711 20725.981 72 0 -4181.1256 0 -4181.1256 -9.2170037 20991.794 Loop time of 0.349641 on 1 procs for 15 steps with 1253 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 = -4179.8099018217 -4181.12405272445 -4181.12561747508 Force two-norm initial, final = 215.76611 0.69706025 Force max component initial, final = 192.39583 0.20581247 Final line search alpha, max atom move = 0.00025919625 5.3345820e-05 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33903 | 0.33903 | 0.33903 | 0.0 | 96.97 Neigh | 0.0059577 | 0.0059577 | 0.0059577 | 0.0 | 1.70 Comm | 0.00068695 | 0.00068695 | 0.00068695 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003962 | | | 1.13 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825.00 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67152.0 ave 67152 max 67152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67152 Ave neighs/atom = 53.592977 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.714 | 4.714 | 4.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4181.1256 0 -4181.1256 -9.2170037 Loop time of 2.145e-06 on 1 procs for 0 steps with 1253 atoms 186.5% 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 | | 2.145e-06 | | |100.00 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825.00 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67142.0 ave 67142 max 67142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67142 Ave neighs/atom = 53.584996 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.714 | 4.714 | 4.714 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 -4181.1256 -4181.1256 35.692525 83.803404 7.0179557 -9.2170037 -9.2170037 -9.2098182 -15.936538 -2.5046548 2.5108662 1226.3153 Loop time of 2.281e-06 on 1 procs for 0 steps with 1253 atoms 175.4% 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 | | 2.281e-06 | | |100.00 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825.00 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33571.0 ave 33571 max 33571 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67142.0 ave 67142 max 67142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67142 Ave neighs/atom = 53.584996 Neighbor list builds = 0 Dangerous builds = 0 1253 -4181.12561747508 eV 2.51086619745757 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02