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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -65.5072 0) to (46.318 65.5072 5.14645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2901 6.06515 5.14645 Created 1300 atoms create_atoms CPU = 0.000618935 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2901 6.06515 5.14645 Created 1300 atoms create_atoms CPU = 0.000535011 secs 1300 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 ghost atom cutoff = 8 binsize = 4, bins = 12 33 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2584 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 ghost atom cutoff = 8 binsize = 4, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8420.7152 0 -8420.7152 6965.8859 42 0 -8460.1863 0 -8460.1863 -568.56345 Loop time of 0.766727 on 1 procs for 42 steps with 2584 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8420.71524077 -8460.17857004 -8460.18628196 Force two-norm initial, final = 62.5009 0.236614 Force max component initial, final = 15.1286 0.0114662 Final line search alpha, max atom move = 1 0.0114662 Iterations, force evaluations = 42 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74206 | 0.74206 | 0.74206 | 0.0 | 96.78 Neigh | 0.013374 | 0.013374 | 0.013374 | 0.0 | 1.74 Comm | 0.0067146 | 0.0067146 | 0.0067146 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004577 | | | 0.60 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13944 ave 13944 max 13944 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: 453504 ave 453504 max 453504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453504 Ave neighs/atom = 175.505 Neighbor list builds = 1 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -8460.1863 0 -8460.1863 -568.56345 31230.334 44 0 -8460.2148 0 -8460.2148 -552.35115 31230.086 Loop time of 0.0434639 on 1 procs for 2 steps with 2584 atoms 115.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8460.18628196 -8460.21460384 -8460.21478766 Force two-norm initial, final = 41.2278 0.739071 Force max component initial, final = 30.6089 0.593126 Final line search alpha, max atom move = 0.000244946 0.000145284 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042164 | 0.042164 | 0.042164 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009873 | | | 2.27 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13952 ave 13952 max 13952 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: 453904 ave 453904 max 453904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453904 Ave neighs/atom = 175.659 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 ghost atom cutoff = 8 binsize = 4, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 9.94 | 9.94 | 9.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8460.2148 0 -8460.2148 -552.35115 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13952 ave 13952 max 13952 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: 453888 ave 453888 max 453888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453888 Ave neighs/atom = 175.653 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) = 9.94 | 9.94 | 9.94 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 -8460.2148 -8460.2148 46.362471 131.01443 5.1414721 -552.35115 -552.35115 30.457939 -1668.6932 -18.818178 2.3212115 1256.031 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13952 ave 13952 max 13952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226944 ave 226944 max 226944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 453888 ave 453888 max 453888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 453888 Ave neighs/atom = 175.653 Neighbor list builds = 0 Dangerous builds = 0 2584 -8460.21478766365 eV 2.32121145570212 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01