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 = 3.5618363 3.5618363 3.5618363 Created orthogonal box = (0.0000000 -67.204594 0.0000000) to (33.602297 67.204594 3.5618363) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9082007 4.9082007 3.5618363 Created 711 atoms using lattice units in orthogonal box = (0.0000000 -67.204594 0.0000000) to (33.602297 67.204594 3.5618363) create_atoms CPU = 0.005 seconds 711 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9082007 4.9082007 3.5618363 Created 713 atoms using lattice units in orthogonal box = (0.0000000 -67.204594 0.0000000) to (33.602297 67.204594 3.5618363) create_atoms CPU = 0.003 seconds 713 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 8 32 1 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 8.509699999999999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1424 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_322509103239_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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 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) = 5.952 | 5.952 | 5.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5392.3046 0 -5392.3046 31610.717 68 0 -5584.6197 0 -5584.6197 4388.4932 Loop time of 3.99337 on 1 procs for 68 steps with 1424 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5392.30456619183 -5584.61524446832 -5584.6196546834 Force two-norm initial, final = 221.09919 0.29143004 Force max component initial, final = 35.054381 0.049852046 Final line search alpha, max atom move = 1.0000000 0.049852046 Iterations, force evaluations = 68 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8898 | 3.8898 | 3.8898 | 0.0 | 97.41 Neigh | 0.042563 | 0.042563 | 0.042563 | 0.0 | 1.07 Comm | 0.038763 | 0.038763 | 0.038763 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02222 | | | 0.56 Nlocal: 1424.00 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12583.0 ave 12583 max 12583 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: 318052.0 ave 318052 max 318052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318052 Ave neighs/atom = 223.35112 Neighbor list builds = 1 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.942 | 5.942 | 5.942 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -5584.6197 0 -5584.6197 4388.4932 16086.882 73 0 -5584.7997 0 -5584.7997 -39.711759 16126.397 Loop time of 0.222509 on 1 procs for 5 steps with 1424 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 = -5584.6196546834 -5584.79791027767 -5584.79972914165 Force two-norm initial, final = 102.37996 4.2869364 Force max component initial, final = 75.970649 3.6679825 Final line search alpha, max atom move = 0.00015744346 0.00057749986 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21542 | 0.21542 | 0.21542 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001754 | 0.001754 | 0.001754 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005331 | | | 2.40 Nlocal: 1424.00 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11841.0 ave 11841 max 11841 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: 318256.0 ave 318256 max 318256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318256 Ave neighs/atom = 223.49438 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 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) = 6.080 | 6.080 | 6.080 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5584.7997 0 -5584.7997 -39.711759 Loop time of 6.435e-06 on 1 procs for 0 steps with 1424 atoms 170.9% 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 | | 6.435e-06 | | |100.00 Nlocal: 1424.00 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11851.0 ave 11851 max 11851 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: 318134.0 ave 318134 max 318134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318134 Ave neighs/atom = 223.40871 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 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) = 6.080 | 6.080 | 6.080 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 -5584.7997 -5584.7997 33.530426 134.54537 3.5746168 -39.711759 -39.711759 -363.63894 28.574863 215.9288 2.2451012 362.76123 Loop time of 7.357e-06 on 1 procs for 0 steps with 1424 atoms 244.7% 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 | | 7.357e-06 | | |100.00 Nlocal: 1424.00 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11851.0 ave 11851 max 11851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159067.0 ave 159067 max 159067 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318134.0 ave 318134 max 318134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318134 Ave neighs/atom = 223.40871 Neighbor list builds = 0 Dangerous builds = 0 1424 -5584.79972914165 eV 2.24510124767969 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04