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 = 4.0737181 4.0737181 4.0737181 Created orthogonal box = (0.0000000 -70.558868 0.0000000) to (28.805537 70.558868 9.9785308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9133289 6.1151019 6.6523539 Created 1196 atoms using lattice units in orthogonal box = (0.0000000 -70.558868 0.0000000) to (28.805537 70.558868 9.9785308) create_atoms CPU = 0.002 seconds 1196 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9133289 6.1151019 6.6523539 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -70.558868 0.0000000) to (28.805537 70.558868 9.9785308) create_atoms CPU = 0.002 seconds 1204 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 7 31 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2400 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_128037485276_003#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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.550 | 6.550 | 6.550 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6821.7361 0 -6821.7361 173643.56 52 0 -7348.6104 0 -7348.6104 1108.3396 Loop time of 2.61218 on 1 procs for 52 steps with 2400 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 = -6821.73608552792 -7348.60389576438 -7348.61035254658 Force two-norm initial, final = 1242.1690 0.18594098 Force max component initial, final = 180.16761 0.022364563 Final line search alpha, max atom move = 1.0000000 0.022364563 Iterations, force evaluations = 52 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5317 | 2.5317 | 2.5317 | 0.0 | 96.92 Neigh | 0.058588 | 0.058588 | 0.058588 | 0.0 | 2.24 Comm | 0.0098182 | 0.0098182 | 0.0098182 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01203 | | | 0.46 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620.0 ave 10620 max 10620 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: 477292.0 ave 477292 max 477292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477292 Ave neighs/atom = 198.87167 Neighbor list builds = 2 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.549 | 6.549 | 6.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -7348.6104 0 -7348.6104 1108.3396 40562.45 57 0 -7348.7991 0 -7348.7991 11.231857 40651.946 Loop time of 0.215995 on 1 procs for 5 steps with 2400 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 = -7348.61035254659 -7348.79176091968 -7348.79906507329 Force two-norm initial, final = 79.342492 0.60511625 Force max component initial, final = 79.165913 0.48554360 Final line search alpha, max atom move = 9.4285152e-05 4.5779552e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2119 | 0.2119 | 0.2119 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062518 | 0.00062518 | 0.00062518 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003471 | | | 1.61 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10574.0 ave 10574 max 10574 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: 477228.0 ave 477228 max 477228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477228 Ave neighs/atom = 198.84500 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.688 | 6.688 | 6.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7348.7991 0 -7348.7991 11.231857 Loop time of 2.324e-06 on 1 procs for 0 steps with 2400 atoms 172.1% 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 | | 2.324e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10591.0 ave 10591 max 10591 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: 476808.0 ave 476808 max 476808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476808 Ave neighs/atom = 198.67000 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.688 | 6.688 | 6.688 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 -7348.7991 -7348.7991 28.775435 141.80787 9.9622883 11.231857 11.231857 19.116271 10.233632 4.3456677 2.6907064 1010.9537 Loop time of 3.322e-06 on 1 procs for 0 steps with 2400 atoms 301.0% 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 | | 3.322e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10591.0 ave 10591 max 10591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238404.0 ave 238404 max 238404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476808.0 ave 476808 max 476808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476808 Ave neighs/atom = 198.67000 Neighbor list builds = 0 Dangerous builds = 0 2400 -7692.22805849515 eV 2.69070637811241 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03