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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -52.1345 0) to (36.8622 52.1345 4.88252) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82035 5.03019 4.88252 Created 916 atoms create_atoms CPU = 0.000626087 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82035 5.03019 4.88252 Created 916 atoms create_atoms CPU = 0.000519037 secs 916 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 10 27 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.994 | 5.994 | 5.994 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8095.4398 0 -8095.4398 -2496.498 38 0 -8119.6003 0 -8119.6003 -16174.294 Loop time of 0.544087 on 1 procs for 38 steps with 1808 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8095.43976114 -8119.59219383 -8119.60031296 Force two-norm initial, final = 37.0813 0.298241 Force max component initial, final = 8.65807 0.0364222 Final line search alpha, max atom move = 1 0.0364222 Iterations, force evaluations = 38 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53608 | 0.53608 | 0.53608 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048225 | 0.0048225 | 0.0048225 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003184 | | | 0.59 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10864 ave 10864 max 10864 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: 359248 ave 359248 max 359248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359248 Ave neighs/atom = 198.699 Neighbor list builds = 0 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.997 | 5.997 | 5.997 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -8119.6003 0 -8119.6003 -16174.294 18766.408 42 0 -8119.9966 0 -8119.9966 -1197.3327 18697.94 Loop time of 0.058213 on 1 procs for 4 steps with 1808 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8119.60031296 -8119.99182883 -8119.99664937 Force two-norm initial, final = 284.214 0.379278 Force max component initial, final = 231.315 0.0887833 Final line search alpha, max atom move = 4.60022e-05 4.08422e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056268 | 0.056268 | 0.056268 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001496 | | | 2.57 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10872 ave 10872 max 10872 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: 360200 ave 360200 max 360200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360200 Ave neighs/atom = 199.226 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8119.9966 0 -8119.9966 -1197.3327 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10872 ave 10872 max 10872 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: 360328 ave 360328 max 360328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360328 Ave neighs/atom = 199.296 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) = 6.135 | 6.135 | 6.135 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 -8119.9966 -8119.9966 36.830826 104.26904 4.8688562 -1197.3327 -1197.3327 -7.6011208 -3576.8245 -7.5725941 2.2454585 529.72052 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10872 ave 10872 max 10872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180164 ave 180164 max 180164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360328 ave 360328 max 360328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360328 Ave neighs/atom = 199.296 Neighbor list builds = 0 Dangerous builds = 0 1808 -8119.99664937809 eV 2.24545854754495 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00