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 = 2.8553128 2.8553128 2.8553128 Created orthogonal box = (0.0000000 -33.784516 0.0000000) to (41.377413 33.784516 6.9940594) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7288472 4.3437235 4.6627062 Created 838 atoms using lattice units in orthogonal box = (0.0000000 -33.784516 0.0000000) to (41.377413 33.784516 6.9940594) create_atoms CPU = 0.002 seconds 838 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7288472 4.3437235 4.6627062 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -33.784516 0.0000000) to (41.377413 33.784516 6.9940594) create_atoms CPU = 0.001 seconds 844 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1682 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_884343146310_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6012.7336 0 -6012.7336 116031.32 79 0 -6701.2868 0 -6701.2868 10603.699 Loop time of 1.62934 on 1 procs for 79 steps with 1682 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 = -6012.73355596751 -6701.28133629508 -6701.28681339282 Force two-norm initial, final = 1263.5862 0.41378925 Force max component initial, final = 303.76062 0.18594074 Final line search alpha, max atom move = 1.0000000 0.18594074 Iterations, force evaluations = 79 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5959 | 1.5959 | 1.5959 | 0.0 | 97.95 Neigh | 0.014758 | 0.014758 | 0.014758 | 0.0 | 0.91 Comm | 0.007746 | 0.007746 | 0.007746 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01092 | | | 0.67 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6627.00 ave 6627 max 6627 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: 230216.0 ave 230216 max 230216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230216 Ave neighs/atom = 136.87039 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -6701.2868 0 -6701.2868 10603.699 19554.214 87 0 -6702.0356 0 -6702.0356 -20.557467 19674.841 Loop time of 0.125926 on 1 procs for 8 steps with 1682 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 = -6701.28681339283 -6702.03552548203 -6702.03555670505 Force two-norm initial, final = 255.69071 0.91450685 Force max component initial, final = 229.72272 0.32086566 Final line search alpha, max atom move = 0.00096082013 0.00030829418 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12181 | 0.12181 | 0.12181 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058897 | 0.00058897 | 0.00058897 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003532 | | | 2.81 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063.00 ave 7063 max 7063 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: 230220.0 ave 230220 max 230220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230220 Ave neighs/atom = 136.87277 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.675 | 5.675 | 5.675 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6702.0356 0 -6702.0356 -20.557467 Loop time of 2.076e-06 on 1 procs for 0 steps with 1682 atoms 144.5% 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 | | 2.076e-06 | | |100.00 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010.00 ave 7010 max 7010 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: 229726.0 ave 229726 max 229726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229726 Ave neighs/atom = 136.57907 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.675 | 5.675 | 5.675 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 -6702.0356 -6702.0356 41.377892 68.024366 6.9900192 -20.557467 -20.557467 -11.167666 -24.390855 -26.113881 2.206407 1477.7737 Loop time of 2.314e-06 on 1 procs for 0 steps with 1682 atoms 172.9% 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 | | 2.314e-06 | | |100.00 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010.00 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114863.0 ave 114863 max 114863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229726.0 ave 229726 max 229726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229726 Ave neighs/atom = 136.57907 Neighbor list builds = 0 Dangerous builds = 0 1682 -6702.03555670505 eV 2.20640701481965 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02