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 = 3.6582963 3.6582963 3.6582963 Created orthogonal box = (0.0000000 -50.293260 0.0000000) to (13.688092 50.293260 8.9609594) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8663249 5.5881400 5.9739729 Created 504 atoms using lattice units in orthogonal box = (0.0000000 -50.293260 0.0000000) to (13.688092 50.293260 8.9609594) create_atoms CPU = 0.001 seconds 504 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8663249 5.5881400 5.9739729 Created 508 atoms using lattice units in orthogonal box = (0.0000000 -50.293260 0.0000000) to (13.688092 50.293260 8.9609594) create_atoms CPU = 0.001 seconds 508 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 26 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1012 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_942420706858_005#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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3182.1307 0 -3182.1307 158063.97 594 0 -4100.353 0 -4100.353 -58435.422 Loop time of 12.4903 on 1 procs for 594 steps with 1012 atoms 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3182.13067227089 -4100.34933723683 -4100.35296648862 Force two-norm initial, final = 1199.6443 0.19703771 Force max component initial, final = 217.10763 0.015675346 Final line search alpha, max atom move = 1.0000000 0.015675346 Iterations, force evaluations = 594 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.218 | 12.218 | 12.218 | 0.0 | 97.82 Neigh | 0.14216 | 0.14216 | 0.14216 | 0.0 | 1.14 Comm | 0.074699 | 0.074699 | 0.074699 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05593 | | | 0.45 Nlocal: 1012.00 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094.00 ave 6094 max 6094 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: 171310.0 ave 171310 max 171310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171310 Ave neighs/atom = 169.27866 Neighbor list builds = 9 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 594 0 -4100.353 0 -4100.353 -58435.422 12337.785 648 0 -4124.5936 0 -4124.5936 -27.501376 11898.046 Loop time of 0.532968 on 1 procs for 54 steps with 1012 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 = -4100.35296648862 -4124.5901586851 -4124.59362596501 Force two-norm initial, final = 975.68459 2.9629382 Force max component initial, final = 772.72210 0.74476521 Final line search alpha, max atom move = 8.3704801e-05 6.2340424e-05 Iterations, force evaluations = 54 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49294 | 0.49294 | 0.49294 | 0.0 | 92.49 Neigh | 0.023215 | 0.023215 | 0.023215 | 0.0 | 4.36 Comm | 0.0030362 | 0.0030362 | 0.0030362 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01378 | | | 2.59 Nlocal: 1012.00 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 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: 173716.0 ave 173716 max 173716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173716 Ave neighs/atom = 171.65613 Neighbor list builds = 2 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.190 | 5.190 | 5.190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4124.5936 0 -4124.5936 -27.501376 Loop time of 2.04e-06 on 1 procs for 0 steps with 1012 atoms 147.1% 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 | | 2.04e-06 | | |100.00 Nlocal: 1012.00 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091.00 ave 6091 max 6091 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: 173444.0 ave 173444 max 173444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173444 Ave neighs/atom = 171.38735 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.190 | 5.190 | 5.190 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 -4124.5936 -4124.5936 13.140341 97.94592 9.2444834 -27.501376 -27.501376 40.165334 -97.656391 -25.013072 2.2292025 2051.0532 Loop time of 1.826e-06 on 1 procs for 0 steps with 1012 atoms 164.3% 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 | | 1.826e-06 | | |100.00 Nlocal: 1012.00 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091.00 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86722.0 ave 86722 max 86722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173444.0 ave 173444 max 173444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173444 Ave neighs/atom = 171.38735 Neighbor list builds = 0 Dangerous builds = 0 1012 -4124.59362596501 eV 2.2292025399691 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13