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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -69.0303 0) to (34.5133 69.0303 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04127 5.04127 3.6584 Created 714 atoms create_atoms CPU = 0.000369072 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04127 5.04127 3.6584 Created 714 atoms create_atoms CPU = 0.000226021 secs 714 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 38 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1428 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5476.9983 0 -5476.9983 20895.348 195 0 -5554.6241 0 -5554.6241 1214.7705 Loop time of 1.54876 on 1 procs for 195 steps with 1428 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5476.99830047 -5554.61984321 -5554.62414229 Force two-norm initial, final = 62.715 0.359323 Force max component initial, final = 13.0879 0.0965229 Final line search alpha, max atom move = 0.784985 0.0757691 Iterations, force evaluations = 195 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.503 | 1.503 | 1.503 | 0.0 | 97.04 Neigh | 0.013198 | 0.013198 | 0.013198 | 0.0 | 0.85 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01177 | | | 0.76 Nlocal: 1428 ave 1428 max 1428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9867 ave 9867 max 9867 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: 197358 ave 197358 max 197358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197358 Ave neighs/atom = 138.206 Neighbor list builds = 3 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 : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195 0 -5554.6241 0 -5554.6241 1214.7705 17432.043 224 0 -5560.6128 0 -5560.6128 -14260.228 17718.318 Loop time of 0.141491 on 1 procs for 29 steps with 1428 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 = -5554.62414229 -5560.61149593 -5560.61281517 Force two-norm initial, final = 394.025 1.66835 Force max component initial, final = 392.954 0.343689 Final line search alpha, max atom move = 0.000269002 9.24531e-05 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13391 | 0.13391 | 0.13391 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005898 | | | 4.17 Nlocal: 1428 ave 1428 max 1428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9872 ave 9872 max 9872 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: 197520 ave 197520 max 197520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197520 Ave neighs/atom = 138.319 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.631 | 5.631 | 5.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5560.6128 0 -5560.6128 -14260.228 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1428 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: 1428 ave 1428 max 1428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9897 ave 9897 max 9897 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: 198652 ave 198652 max 198652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198652 Ave neighs/atom = 139.112 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) = 5.631 | 5.631 | 5.631 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 -5560.6128 -5560.6128 34.112957 138.06061 3.7621261 -14260.228 -14260.228 30.717541 -42779.696 -31.706656 2.253858 497.20625 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1428 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: 1428 ave 1428 max 1428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9897 ave 9897 max 9897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99326 ave 99326 max 99326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198652 ave 198652 max 198652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198652 Ave neighs/atom = 139.112 Neighbor list builds = 0 Dangerous builds = 0 1428 -5560.61281516796 eV 2.25385799390932 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01