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 = 2.8553126 2.8553126 2.8553126 Created orthogonal box = (0.0000000 -32.304174 0.0000000) to (4.9455465 32.304174 6.9940589) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9455465 4.0380218 4.6627059 Created 96 atoms using lattice units in orthogonal box = (0.0000000 -32.304174 0.0000000) to (4.9455465 32.304174 6.9940589) create_atoms CPU = 0.001 seconds 96 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9455465 4.0380218 4.6627059 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -32.304174 0.0000000) to (4.9455465 32.304174 6.9940589) create_atoms CPU = 0.000 seconds 102 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 16 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 192 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_577453891941_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -770.4926 0 -770.4926 -0.097920823 1 0 -770.4926 0 -770.4926 -0.097920823 Loop time of 0.00808804 on 1 procs for 1 steps with 192 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -770.492602873009 -770.492602873009 -770.492602872993 Force two-norm initial, final = 1.0588303e-07 3.5297722e-08 Force max component initial, final = 3.0563985e-08 1.0186554e-08 Final line search alpha, max atom move = 1.0000000 1.0186554e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079054 | 0.0079054 | 0.0079054 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.6483e-05 | 8.6483e-05 | 8.6483e-05 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.619e-05 | | | 1.19 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3678.00 ave 3678 max 3678 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: 43776.0 ave 43776 max 43776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43776 Ave neighs/atom = 228.00000 Neighbor list builds = 0 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -770.4926 0 -770.4926 -0.097920823 2234.7668 2 0 -770.4926 0 -770.4926 1.0647988e-05 2234.7667 Loop time of 0.00867496 on 1 procs for 1 steps with 192 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -770.492602872993 -770.492602872993 -770.492602872783 Force two-norm initial, final = 0.00023656893 1.3233166e-07 Force max component initial, final = 0.00013674652 8.7096767e-08 Final line search alpha, max atom move = 1.0000000 8.7096767e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0082632 | 0.0082632 | 0.0082632 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.4899e-05 | 9.4899e-05 | 9.4899e-05 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003168 | | | 3.65 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3678.00 ave 3678 max 3678 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: 43776.0 ave 43776 max 43776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43776 Ave neighs/atom = 228.00000 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -770.4926 0 -770.4926 1.0647988e-05 Loop time of 2.293e-06 on 1 procs for 0 steps with 192 atoms 130.8% 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 | | 2.293e-06 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3678.00 ave 3678 max 3678 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: 43776.0 ave 43776 max 43776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43776 Ave neighs/atom = 228.00000 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.637 | 4.637 | 4.637 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 -770.4926 -770.4926 4.9455464 64.608347 6.9940588 1.0647988e-05 1.0647988e-05 4.9292936e-05 -6.2442487e-05 4.5093516e-05 2.4727732 8.4859625e-17 Loop time of 2.525e-06 on 1 procs for 0 steps with 192 atoms 158.4% 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 | | 2.525e-06 | | |100.00 Nlocal: 192.000 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3678.00 ave 3678 max 3678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21888.0 ave 21888 max 21888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43776.0 ave 43776 max 43776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43776 Ave neighs/atom = 228.00000 Neighbor list builds = 0 Dangerous builds = 0 192 -770.492602872783 eV 2.47277318966444 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00