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 = 3.6784521 3.6784521 3.6784521 Created orthogonal box = (0.0000000 -38.579932 0.0000000) to (47.250573 38.579932 9.0103308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0137093 5.6116264 6.0068872 Created 1319 atoms using lattice units in orthogonal box = (0.0000000 -38.579932 0.0000000) to (47.250573 38.579932 9.0103308) create_atoms CPU = 0.005 seconds 1319 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0137093 5.6116264 6.0068872 Created 1325 atoms using lattice units in orthogonal box = (0.0000000 -38.579932 0.0000000) to (47.250573 38.579932 9.0103308) create_atoms CPU = 0.005 seconds 1325 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 16 26 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2616 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_024705128470_000#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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.539 | 5.539 | 5.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10559.579 0 -10559.579 19034.574 102 0 -11006.561 0 -11006.561 -17427.043 Loop time of 3.03394 on 1 procs for 102 steps with 2616 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 = -10559.5786002331 -11006.5509820593 -11006.5611267398 Force two-norm initial, final = 304.78454 0.30589463 Force max component initial, final = 52.325033 0.047319310 Final line search alpha, max atom move = 1.0000000 0.047319310 Iterations, force evaluations = 102 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.887 | 2.887 | 2.887 | 0.0 | 95.16 Neigh | 0.069403 | 0.069403 | 0.069403 | 0.0 | 2.29 Comm | 0.029072 | 0.029072 | 0.029072 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04844 | | | 1.60 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6566.00 ave 6566 max 6566 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: 201686.0 ave 201686 max 201686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201686 Ave neighs/atom = 77.097095 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 102 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 102 0 -11006.561 0 -11006.561 -17427.043 32850.295 116 0 -11011.49 0 -11011.49 80.676906 32329.435 Loop time of 0.265103 on 1 procs for 14 steps with 2616 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 = -11006.5611267398 -11011.4898705045 -11011.4904227443 Force two-norm initial, final = 709.49248 3.2693870 Force max component initial, final = 582.03302 2.2487121 Final line search alpha, max atom move = 0.00020364959 0.00045794929 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25017 | 0.25017 | 0.25017 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023805 | 0.0023805 | 0.0023805 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01255 | | | 4.73 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6555.00 ave 6555 max 6555 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: 201340.0 ave 201340 max 201340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201340 Ave neighs/atom = 76.964832 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.676 | 5.676 | 5.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11011.49 0 -11011.49 80.676906 Loop time of 5.814e-06 on 1 procs for 0 steps with 2616 atoms 206.4% 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 | | 5.814e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6558.00 ave 6558 max 6558 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: 202342.0 ave 202342 max 202342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202342 Ave neighs/atom = 77.347859 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.676 | 5.676 | 5.676 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 -11011.49 -11011.49 46.651615 76.61868 9.0447542 80.676906 80.676906 84.287277 45.876406 111.86704 2.3686879 2875.3141 Loop time of 7.818e-06 on 1 procs for 0 steps with 2616 atoms 409.3% 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 | | 7.818e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6558.00 ave 6558 max 6558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101171.0 ave 101171 max 101171 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202342.0 ave 202342 max 202342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202342 Ave neighs/atom = 77.347859 Neighbor list builds = 0 Dangerous builds = 0 2616 -11011.4901611443 eV 2.36868794647721 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04