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 = 3.6584036 3.6584036 3.6584036 Created orthogonal box = (0.0000000 -38.019245 0.0000000) to (8.9612221 38.019245 5.1737640) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9741481 6.3365409 5.1737640 Created 144 atoms using lattice units in orthogonal box = (0.0000000 -38.019245 0.0000000) to (8.9612221 38.019245 5.1737640) create_atoms CPU = 0.001 seconds 144 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9741481 6.3365409 5.1737640 Created 152 atoms using lattice units in orthogonal box = (0.0000000 -38.019245 0.0000000) to (8.9612221 38.019245 5.1737640) create_atoms CPU = 0.001 seconds 152 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 294 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_143977152728_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -129.69975 0 -129.69975 706155.04 349 0 -1144.8193 0 -1144.8193 -6126.69 Loop time of 1.64431 on 1 procs for 349 steps with 294 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 = -129.699753911428 -1144.81858398557 -1144.81926167773 Force two-norm initial, final = 2406.5260 0.31906656 Force max component initial, final = 718.81291 0.11998321 Final line search alpha, max atom move = 1.0000000 0.11998321 Iterations, force evaluations = 349 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6027 | 1.6027 | 1.6027 | 0.0 | 97.47 Neigh | 0.008738 | 0.008738 | 0.008738 | 0.0 | 0.53 Comm | 0.020039 | 0.020039 | 0.020039 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01286 | | | 0.78 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3153.00 ave 3153 max 3153 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: 40700.0 ave 40700 max 40700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40700 Ave neighs/atom = 138.43537 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349 0 -1144.8193 0 -1144.8193 -6126.69 3525.3914 377 0 -1145.883 0 -1145.883 -543.59021 3498.5571 Loop time of 0.0824521 on 1 procs for 28 steps with 294 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 = -1144.81926167773 -1145.88214378189 -1145.88302474998 Force two-norm initial, final = 73.635233 2.6721503 Force max component initial, final = 64.090763 2.2670405 Final line search alpha, max atom move = 0.00073779048 0.0016726009 Iterations, force evaluations = 28 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074777 | 0.074777 | 0.074777 | 0.0 | 90.69 Neigh | 0.0029379 | 0.0029379 | 0.0029379 | 0.0 | 3.56 Comm | 0.0009405 | 0.0009405 | 0.0009405 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003797 | | | 4.60 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206.00 ave 3206 max 3206 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: 40868.0 ave 40868 max 40868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40868 Ave neighs/atom = 139.00680 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.594 | 4.594 | 4.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1145.883 0 -1145.883 -543.59021 Loop time of 1.985e-06 on 1 procs for 0 steps with 294 atoms 151.1% 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 | | 1.985e-06 | | |100.00 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206.00 ave 3206 max 3206 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: 40872.0 ave 40872 max 40872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40872 Ave neighs/atom = 139.02041 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.594 | 4.594 | 4.594 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 -1145.883 -1145.883 8.7707023 77.293718 5.1607213 -543.59021 -543.59021 -1016.1266 -120.68583 -493.95823 2.1839662 629.15681 Loop time of 2.265e-06 on 1 procs for 0 steps with 294 atoms 264.9% 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 | | 2.265e-06 | | |100.00 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206.00 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20436.0 ave 20436 max 20436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40872.0 ave 40872 max 40872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40872 Ave neighs/atom = 139.02041 Neighbor list builds = 0 Dangerous builds = 0 294 -1145.88302474998 eV 2.18396622014553 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02