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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0.0000000 -48.136725 0.0000000) to (29.477604 48.136725 8.8878319) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3595643 5.4700824 5.9252213 Created 1047 atoms using lattice units in orthogonal box = (0.0000000 -48.136725 0.0000000) to (29.477604 48.136725 8.8878319) create_atoms CPU = 0.002 seconds 1047 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3595643 5.4700824 5.9252213 Created 1071 atoms using lattice units in orthogonal box = (0.0000000 -48.136725 0.0000000) to (29.477604 48.136725 8.8878319) create_atoms CPU = 0.001 seconds 1071 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2118 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.985 | 5.985 | 5.985 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7323.4232 0 -7323.4232 175388.44 1237 0 -8982.221 0 -8982.221 -16290.459 Loop time of 35.9705 on 1 procs for 1237 steps with 2118 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7323.42318227312 -8982.21250833814 -8982.22096598276 Force two-norm initial, final = 1860.0675 0.33604787 Force max component initial, final = 333.04719 0.093396689 Final line search alpha, max atom move = 0.70128970 0.065498136 Iterations, force evaluations = 1237 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.655 | 34.655 | 34.655 | 0.0 | 96.34 Neigh | 0.92606 | 0.92606 | 0.92606 | 0.0 | 2.57 Comm | 0.16217 | 0.16217 | 0.16217 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2277 | | | 0.63 Nlocal: 2118.00 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799.00 ave 7799 max 7799 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: 323084.0 ave 323084 max 323084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323084 Ave neighs/atom = 152.54202 Neighbor list builds = 41 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1237 0 -8982.221 0 -8982.221 -16290.459 25222.872 1272 0 -9011.675 0 -9011.675 -50.696197 24949.939 Loop time of 0.640299 on 1 procs for 35 steps with 2118 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 = -8982.22096598275 -9011.67193538526 -9011.67502812268 Force two-norm initial, final = 1341.4389 11.822284 Force max component initial, final = 963.65095 9.0797952 Final line search alpha, max atom move = 0.00091529532 0.0083106941 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55347 | 0.55347 | 0.55347 | 0.0 | 86.44 Neigh | 0.067196 | 0.067196 | 0.067196 | 0.0 | 10.49 Comm | 0.0030717 | 0.0030717 | 0.0030717 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01656 | | | 2.59 Nlocal: 2118.00 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8026.00 ave 8026 max 8026 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: 328834.0 ave 328834 max 328834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328834 Ave neighs/atom = 155.25685 Neighbor list builds = 3 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 6.123 | 6.123 | 6.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9011.675 0 -9011.675 -50.696197 Loop time of 2.338e-06 on 1 procs for 0 steps with 2118 atoms 213.9% 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 | | 2.338e-06 | | |100.00 Nlocal: 2118.00 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8028.00 ave 8028 max 8028 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: 328760.0 ave 328760 max 328760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328760 Ave neighs/atom = 155.22191 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 8 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 6.123 | 6.123 | 6.123 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 -9011.675 -9011.675 29.058315 99.450836 8.6335741 -50.696197 -50.696197 46.696627 -602.30827 403.52305 2.2617341 2510.0797 Loop time of 2.859e-06 on 1 procs for 0 steps with 2118 atoms 244.8% 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 | | 2.859e-06 | | |100.00 Nlocal: 2118.00 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8028.00 ave 8028 max 8028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164380.0 ave 164380 max 164380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328760.0 ave 328760 max 328760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328760 Ave neighs/atom = 155.22191 Neighbor list builds = 0 Dangerous builds = 0 2118 -9011.67502812269 eV 2.26173411402874 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37