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 = 2.8826503 2.8826503 2.8826503 Created orthogonal box = (0.0000000 -42.659328 0.0000000) to (34.831196 42.659328 7.0610222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2942570 4.0906205 4.7073482 Created 875 atoms using lattice units in orthogonal box = (0.0000000 -42.659328 0.0000000) to (34.831196 42.659328 7.0610222) create_atoms CPU = 0.004 seconds 875 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2942570 4.0906205 4.7073482 Created 877 atoms using lattice units in orthogonal box = (0.0000000 -42.659328 0.0000000) to (34.831196 42.659328 7.0610222) create_atoms CPU = 0.003 seconds 877 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 20 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1744 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_331285495617_004#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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.366 | 6.366 | 6.366 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5769.1409 0 -5769.1409 74384.409 83 0 -6731.1056 0 -6731.1056 1414.5054 Loop time of 7.03501 on 1 procs for 83 steps with 1744 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 = -5769.14086219399 -6731.09979788949 -6731.1056491571 Force two-norm initial, final = 1031.6381 0.31038957 Force max component initial, final = 201.71911 0.041778672 Final line search alpha, max atom move = 1.0000000 0.041778672 Iterations, force evaluations = 83 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8129 | 6.8129 | 6.8129 | 0.0 | 96.84 Neigh | 0.15694 | 0.15694 | 0.15694 | 0.0 | 2.23 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03062 | | | 0.44 Nlocal: 1744.00 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8760.00 ave 8760 max 8760 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: 419624.0 ave 419624 max 419624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419624 Ave neighs/atom = 240.61009 Neighbor list builds = 3 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -6731.1056 0 -6731.1056 1414.5054 20983.598 93 0 -6732.2607 0 -6732.2607 115.35836 20999.904 Loop time of 0.607414 on 1 procs for 10 steps with 1744 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 = -6731.1056491571 -6732.2606554144 -6732.26073077078 Force two-norm initial, final = 230.82172 2.8648630 Force max component initial, final = 204.96220 1.6795267 Final line search alpha, max atom move = 0.0028517539 0.0047895967 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59544 | 0.59544 | 0.59544 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025884 | 0.0025884 | 0.0025884 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009391 | | | 1.55 Nlocal: 1744.00 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8843.00 ave 8843 max 8843 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: 418158.0 ave 418158 max 418158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418158 Ave neighs/atom = 239.76950 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.505 | 6.505 | 6.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6732.2607 0 -6732.2607 115.35836 Loop time of 6.756e-06 on 1 procs for 0 steps with 1744 atoms 177.6% 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 | | 6.756e-06 | | |100.00 Nlocal: 1744.00 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888.00 ave 8888 max 8888 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: 418044.0 ave 418044 max 418044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418044 Ave neighs/atom = 239.70413 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.505 | 6.505 | 6.505 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 -6732.2607 -6732.2607 34.64448 86.046254 7.0445184 115.35836 115.35836 111.45268 106.78331 127.83909 2.3458396 1713.5478 Loop time of 6.875e-06 on 1 procs for 0 steps with 1744 atoms 290.9% 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 | | 6.875e-06 | | |100.00 Nlocal: 1744.00 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888.00 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209022.0 ave 209022 max 209022 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418044.0 ave 418044 max 418044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418044 Ave neighs/atom = 239.70413 Neighbor list builds = 0 Dangerous builds = 0 1744 -6732.26073077078 eV 2.3458395815833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08