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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -47.325887 0.0000000) to (16.732228 47.325887 5.0449565) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0844465 5.3779417 5.0449565 Created 349 atoms using lattice units in orthogonal box = (0.0000000 -47.325887 0.0000000) to (16.732228 47.325887 5.0449565) create_atoms CPU = 0.001 seconds 349 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0844465 5.3779417 5.0449565 Created 357 atoms using lattice units in orthogonal box = (0.0000000 -47.325887 0.0000000) to (16.732228 47.325887 5.0449565) create_atoms CPU = 0.001 seconds 357 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 6 34 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 706 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_196726067688_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 6 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2832.7505 0 -2832.7505 50351.032 110 0 -2978.7374 0 -2978.7374 44568.874 Loop time of 4.43525 on 1 procs for 110 steps with 706 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2832.75054296108 -2978.73463979655 -2978.73739848565 Force two-norm initial, final = 248.73924 0.21600917 Force max component initial, final = 115.30556 0.033995255 Final line search alpha, max atom move = 1.0000000 0.033995255 Iterations, force evaluations = 110 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4075 | 4.4075 | 4.4075 | 0.0 | 99.37 Neigh | 0.0076007 | 0.0076007 | 0.0076007 | 0.0 | 0.17 Comm | 0.0099294 | 0.0099294 | 0.0099294 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01023 | | | 0.23 Nlocal: 706.000 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3579.00 ave 3579 max 3579 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: 40636.0 ave 40636 max 40636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40636 Ave neighs/atom = 57.558074 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 6 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -2978.7374 0 -2978.7374 44568.874 7989.8745 148 0 -2982.2891 0 -2982.2891 -401.63128 8210.3246 Loop time of 0.865828 on 1 procs for 38 steps with 706 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2978.73739848565 -2982.28887935507 -2982.28906745045 Force two-norm initial, final = 391.72600 3.9430680 Force max component initial, final = 281.16444 2.4207113 Final line search alpha, max atom move = 0.0013345500 0.0032305602 Iterations, force evaluations = 38 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84353 | 0.84353 | 0.84353 | 0.0 | 97.42 Neigh | 0.011791 | 0.011791 | 0.011791 | 0.0 | 1.36 Comm | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008681 | | | 1.00 Nlocal: 706.000 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3491.00 ave 3491 max 3491 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: 39792.0 ave 39792 max 39792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39792 Ave neighs/atom = 56.362606 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 6 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.665 | 4.665 | 4.665 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2982.2891 0 -2982.2891 -401.63128 Loop time of 2.348e-06 on 1 procs for 0 steps with 706 atoms 170.4% 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 | | 2.348e-06 | | |100.00 Nlocal: 706.000 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3497.00 ave 3497 max 3497 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: 39998.0 ave 39998 max 39998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39998 Ave neighs/atom = 56.654391 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 6 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.665 | 4.665 | 4.665 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 -2982.2891 -2982.2891 16.713883 98.153317 5.0046994 -401.63128 -401.63128 -403.27484 -333.0068 -468.61221 2.4046965 306.01322 Loop time of 2.17e-06 on 1 procs for 0 steps with 706 atoms 184.3% 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 | | 2.17e-06 | | |100.00 Nlocal: 706.000 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3497.00 ave 3497 max 3497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19999.0 ave 19999 max 19999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39998.0 ave 39998 max 39998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39998 Ave neighs/atom = 56.654391 Neighbor list builds = 0 Dangerous builds = 0 706 -2982.28906745045 eV 2.40469647911199 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05