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 = 3.9946166 3.9946166 3.9946166 Created orthogonal box = (0.0000000 -60.317388 0.0000000) to (42.650834 60.317388 5.6492410) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7343423 6.8782987 5.6492410 Created 911 atoms using lattice units in orthogonal box = (0.0000000 -60.317388 0.0000000) to (42.650834 60.317388 5.6492410) create_atoms CPU = 0.007 seconds 911 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7343423 6.8782987 5.6492410 Created 915 atoms using lattice units in orthogonal box = (0.0000000 -60.317388 0.0000000) to (42.650834 60.317388 5.6492410) create_atoms CPU = 0.007 seconds 915 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 12 32 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 0 atoms, new total = 1826 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:189) 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 = 12 32 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) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5893.6948 0 -5893.6948 8614.2009 95 0 -5991.0496 0 -5991.0496 -581.53588 Loop time of 7.5942 on 1 procs for 95 steps with 1826 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 = -5893.69479151164 -5991.04406103415 -5991.04964715057 Force two-norm initial, final = 62.294655 0.17184970 Force max component initial, final = 13.234843 0.035722092 Final line search alpha, max atom move = 1.0000000 0.035722092 Iterations, force evaluations = 95 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3995 | 7.3995 | 7.3995 | 0.0 | 97.44 Neigh | 0.1274 | 0.1274 | 0.1274 | 0.0 | 1.68 Comm | 0.032709 | 0.032709 | 0.032709 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03455 | | | 0.46 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493.00 ave 8493 max 8493 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: 240146.0 ave 240146 max 240146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240146 Ave neighs/atom = 131.51479 Neighbor list builds = 4 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 12 32 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.562 | 5.562 | 5.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -5991.0496 0 -5991.0496 -581.53588 29066.327 99 0 -5991.151 0 -5991.151 0.68847422 29020.576 Loop time of 0.288092 on 1 procs for 4 steps with 1826 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 = -5991.04964715057 -5991.14693540069 -5991.1509540612 Force two-norm initial, final = 51.701193 0.92514689 Force max component initial, final = 50.034166 0.68149944 Final line search alpha, max atom move = 0.00012654592 8.6240971e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28294 | 0.28294 | 0.28294 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010847 | 0.0010847 | 0.0010847 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004068 | | | 1.41 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8584.00 ave 8584 max 8584 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: 240190.0 ave 240190 max 240190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240190 Ave neighs/atom = 131.53888 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 12 32 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) = 5.700 | 5.700 | 5.700 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5991.151 0 -5991.151 0.68847422 Loop time of 6.094e-06 on 1 procs for 0 steps with 1826 atoms 180.5% 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 | | 6.094e-06 | | |100.00 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8542.00 ave 8542 max 8542 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: 240594.0 ave 240594 max 240594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240594 Ave neighs/atom = 131.76013 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 12 32 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) = 5.700 | 5.700 | 5.700 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 -5991.151 -5991.151 42.686634 120.19649 5.6561684 0.68847422 0.68847422 -37.656003 8.3480445 31.373381 2.6285745 1458.21 Loop time of 6.615e-06 on 1 procs for 0 steps with 1826 atoms 272.1% 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 | | 6.615e-06 | | |100.00 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8542.00 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120297.0 ave 120297 max 120297 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240594.0 ave 240594 max 240594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240594 Ave neighs/atom = 131.76013 Neighbor list builds = 0 Dangerous builds = 0 1826 -5991.1509540612 eV 2.6285744547343 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08