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 = 3.58984 3.58984 3.58984 Created orthogonal box = (0 -37.6541 0) to (46.1123 37.6541 8.79327) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86884 5.47644 5.86218 Created 1323 atoms create_atoms CPU = 0.000411034 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86884 5.47644 5.86218 Created 1323 atoms create_atoms CPU = 0.000337839 secs 1323 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 13 20 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 2592 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.481 | 6.481 | 6.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9007.9058 0 -9007.9058 4126.7575 77 0 -9069.8528 0 -9069.8528 -14446.128 Loop time of 3.01076 on 1 procs for 77 steps with 2592 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9007.90579878 -9069.84472482 -9069.85284976 Force two-norm initial, final = 64.7148 0.285501 Force max component initial, final = 11.1702 0.0664987 Final line search alpha, max atom move = 1 0.0664987 Iterations, force evaluations = 77 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9662 | 2.9662 | 2.9662 | 0.0 | 98.52 Neigh | 0.028881 | 0.028881 | 0.028881 | 0.0 | 0.96 Comm | 0.0078993 | 0.0078993 | 0.0078993 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007749 | | | 0.26 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8750 ave 8750 max 8750 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: 394308 ave 394308 max 394308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394308 Ave neighs/atom = 152.125 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -9069.8528 0 -9069.8528 -14446.128 30535.803 82 0 -9070.8151 0 -9070.8151 -3863.3428 30288.265 Loop time of 0.154347 on 1 procs for 5 steps with 2592 atoms 103.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9069.85284976 -9070.81006586 -9070.81513936 Force two-norm initial, final = 332.985 3.84227 Force max component initial, final = 243.545 3.36274 Final line search alpha, max atom move = 4.74351e-05 0.000159512 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15254 | 0.15254 | 0.15254 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00145 | | | 0.94 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8752 ave 8752 max 8752 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: 392928 ave 392928 max 392928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392928 Ave neighs/atom = 151.593 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 13 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.619 | 6.619 | 6.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9070.8151 0 -9070.8151 -3863.3428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8774 ave 8774 max 8774 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: 413458 ave 413458 max 413458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413458 Ave neighs/atom = 159.513 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) = 6.619 | 6.619 | 6.619 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 -9070.8151 -9070.8151 45.939464 75.308225 8.7547967 -3863.3428 -3863.3428 177.21406 -11671.602 -95.640451 2.3425559 1360.9211 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8774 ave 8774 max 8774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206729 ave 206729 max 206729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413458 ave 413458 max 413458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413458 Ave neighs/atom = 159.513 Neighbor list builds = 0 Dangerous builds = 0 2592 -9070.81513936339 eV 2.34255594899385 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03