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 -51.736123 0.0000000) to (25.868062 51.736123 3.6582963) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1388898 4.1388898 3.6582963 Created 400 atoms using lattice units in orthogonal box = (0.0000000 -51.736123 0.0000000) to (25.868062 51.736123 3.6582963) create_atoms CPU = 0.001 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1388898 4.1388898 3.6582963 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -51.736123 0.0000000) to (25.868062 51.736123 3.6582963) create_atoms CPU = 0.000 seconds 402 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 = 7 26 1 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 = 802 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 = 7 26 1 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) = 4.977 | 4.977 | 4.977 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2419.4559 0 -2419.4559 184669.88 72 0 -3214.0376 0 -3214.0376 -647.41657 Loop time of 1.06061 on 1 procs for 72 steps with 802 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2419.45586430074 -3214.03505235186 -3214.03756848817 Force two-norm initial, final = 1328.4099 0.14035255 Force max component initial, final = 518.97910 0.022368739 Final line search alpha, max atom move = 1.0000000 0.022368739 Iterations, force evaluations = 72 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 97.74 Neigh | 0.0087588 | 0.0087588 | 0.0087588 | 0.0 | 0.83 Comm | 0.0087504 | 0.0087504 | 0.0087504 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00651 | | | 0.61 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7297.00 ave 7297 max 7297 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: 141268.0 ave 141268 max 141268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141268 Ave neighs/atom = 176.14464 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 26 1 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.972 | 4.972 | 4.972 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -3214.0376 0 -3214.0376 -647.41657 9791.8927 100 0 -3216.407 0 -3216.407 -79.201242 9759.4917 Loop time of 0.260585 on 1 procs for 28 steps with 802 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 = -3214.03756848817 -3216.4041722804 -3216.40698015804 Force two-norm initial, final = 142.04497 2.6110828 Force max component initial, final = 110.34909 1.3401166 Final line search alpha, max atom move = 0.00095009001 0.0012732314 Iterations, force evaluations = 28 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23418 | 0.23418 | 0.23418 | 0.0 | 89.87 Neigh | 0.016889 | 0.016889 | 0.016889 | 0.0 | 6.48 Comm | 0.0017719 | 0.0017719 | 0.0017719 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007742 | | | 2.97 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6753.00 ave 6753 max 6753 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: 142392.0 ave 142392 max 142392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142392 Ave neighs/atom = 177.54613 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 = 7 26 1 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) = 5.110 | 5.110 | 5.110 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3216.407 0 -3216.407 -79.201242 Loop time of 1.863e-06 on 1 procs for 0 steps with 802 atoms 161.0% 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 | | 1.863e-06 | | |100.00 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6753.00 ave 6753 max 6753 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: 142408.0 ave 142408 max 142408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142408 Ave neighs/atom = 177.56608 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 = 7 26 1 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) = 5.110 | 5.110 | 5.110 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 -3216.407 -3216.407 25.737653 101.23512 3.7456489 -79.201242 -79.201242 -218.89246 -192.66142 173.95016 2.2865796 276.47481 Loop time of 2.019e-06 on 1 procs for 0 steps with 802 atoms 198.1% 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 | | 2.019e-06 | | |100.00 Nlocal: 802.000 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6753.00 ave 6753 max 6753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71204.0 ave 71204 max 71204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142408.0 ave 142408 max 142408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142408 Ave neighs/atom = 177.56608 Neighbor list builds = 0 Dangerous builds = 0 802 -3216.40698015804 eV 2.28657964707465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01