LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -68.5494 0) to (68.5454 68.5494 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.45517 5.45517 4.03208 Created 1158 atoms create_atoms CPU = 0.000407934 secs 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.45517 5.45517 4.03208 Created 1158 atoms create_atoms CPU = 0.000298023 secs 1158 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 37 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2282 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.053 | 6.053 | 6.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7620.8682 0 -7620.8682 -105.22014 275 0 -7646.7285 0 -7646.7285 -6199.9483 Loop time of 3.28171 on 1 procs for 275 steps with 2282 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 = -7620.86820048 -7646.72851353 -7646.72851353 Force two-norm initial, final = 27.1408 3.27084e-05 Force max component initial, final = 4.56738 7.82963e-06 Final line search alpha, max atom move = 1 7.82963e-06 Iterations, force evaluations = 275 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.204 | 3.204 | 3.204 | 0.0 | 97.63 Neigh | 0.012946 | 0.012946 | 0.012946 | 0.0 | 0.39 Comm | 0.039608 | 0.039608 | 0.039608 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02517 | | | 0.77 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13153 ave 13153 max 13153 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: 252848 ave 252848 max 252848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252848 Ave neighs/atom = 110.801 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 : 275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.054 | 6.054 | 6.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275 0 -7646.7285 0 -7646.7285 -6199.9483 37891.495 1275 0 -7647.084 0 -7647.084 -1655.7239 37673.254 Loop time of 11.6018 on 1 procs for 1000 steps with 2282 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7646.72851353 -7647.08403425 -7647.08403426 Force two-norm initial, final = 173.301 0.0268389 Force max component initial, final = 127.738 0.0184576 Final line search alpha, max atom move = 0.163575 0.00301921 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.009 | 11.009 | 11.009 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13036 | 0.13036 | 0.13036 | 0.0 | 1.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4627 | | | 3.99 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13153 ave 13153 max 13153 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: 253180 ave 253180 max 253180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253180 Ave neighs/atom = 110.947 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.81 | 5.81 | 5.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7647.084 0 -7647.084 -1655.7239 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2282 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 | | 1.192e-06 | | |100.00 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13158 ave 13158 max 13158 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: 271124 ave 271124 max 271124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271124 Ave neighs/atom = 118.81 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.81 | 5.81 | 5.81 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 -7647.084 -7647.084 68.334386 137.09888 4.0212393 -1655.7239 -1655.7239 -0.78255427 -4965.6335 -0.75577403 2.5846831 1365.2683 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2282 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 | | 1.907e-06 | | |100.00 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13158 ave 13158 max 13158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135562 ave 135562 max 135562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271124 ave 271124 max 271124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271124 Ave neighs/atom = 118.81 Neighbor list builds = 0 Dangerous builds = 0 2282 -7647.08403426459 eV 2.58468307179667 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15