LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61494 3.61494 3.61494 Created orthogonal box = (0 -37.9174 0) to (46.4347 37.9174 8.85476) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90988 5.51473 5.90317 Created 1325 atoms create_atoms CPU = 0.000652075 secs 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90988 5.51473 5.90317 Created 1325 atoms create_atoms CPU = 0.00053978 secs 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 12 19 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2604 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9113.4994 0 -9113.4994 3084.7311 75 0 -9182.8996 0 -9182.8996 -1410.6534 Loop time of 1.65531 on 1 procs for 75 steps with 2604 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 = -9113.49942088 -9182.89266291 -9182.89961354 Force two-norm initial, final = 57.6607 0.248351 Force max component initial, final = 9.34919 0.0412662 Final line search alpha, max atom move = 1 0.0412662 Iterations, force evaluations = 75 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6098 | 1.6098 | 1.6098 | 0.0 | 97.25 Neigh | 0.02849 | 0.02849 | 0.02849 | 0.0 | 1.72 Comm | 0.0090022 | 0.0090022 | 0.0090022 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00804 | | | 0.49 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9967 ave 9967 max 9967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 520066 ave 520066 max 520066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520066 Ave neighs/atom = 199.718 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.928 | 6.928 | 6.928 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -9182.8996 0 -9182.8996 -1410.6534 31180.873 78 0 -9182.9799 0 -9182.9799 -534.71956 31160.565 Loop time of 0.0606918 on 1 procs for 3 steps with 2604 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9182.89961354 -9182.97979874 -9182.97991236 Force two-norm initial, final = 68.0869 1.22386 Force max component initial, final = 64.5819 1.18243 Final line search alpha, max atom move = 0.000307859 0.00036402 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059267 | 0.059267 | 0.059267 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001133 | | | 1.87 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9907 ave 9907 max 9907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521714 ave 521714 max 521714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521714 Ave neighs/atom = 200.351 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.065 | 7.065 | 7.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9182.9799 0 -9182.9799 -534.71956 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9903 ave 9903 max 9903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521492 ave 521492 max 521492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521492 Ave neighs/atom = 200.266 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.065 | 7.065 | 7.065 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 -9182.9799 -9182.9799 46.342427 75.834831 8.8666146 -534.71956 -534.71956 -60.675777 -1551.3411 7.8582073 2.3872448 2226.325 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9903 ave 9903 max 9903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260746 ave 260746 max 260746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521492 ave 521492 max 521492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521492 Ave neighs/atom = 200.266 Neighbor list builds = 0 Dangerous builds = 0 2604 -9182.97991235924 eV 2.38724483479132 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01