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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -33.7875 0) to (41.3776 33.7875 6.99409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72887 4.34374 4.66273 Created 841 atoms create_atoms CPU = 0.000506878 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72887 4.34374 4.66273 Created 841 atoms create_atoms CPU = 0.000346899 secs 841 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1675 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6723.7423 0 -6723.7423 31091.182 48 0 -6857.8249 0 -6857.8249 3892.3753 Loop time of 0.424483 on 1 procs for 48 steps with 1675 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 = -6723.7422742 -6857.8187308 -6857.82485029 Force two-norm initial, final = 217.382 0.289294 Force max component initial, final = 51.1018 0.0636956 Final line search alpha, max atom move = 1 0.0636956 Iterations, force evaluations = 48 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4088 | 0.4088 | 0.4088 | 0.0 | 96.31 Neigh | 0.008188 | 0.008188 | 0.008188 | 0.0 | 1.93 Comm | 0.0043147 | 0.0043147 | 0.0043147 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003176 | | | 0.75 Nlocal: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 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: 277490 ave 277490 max 277490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277490 Ave neighs/atom = 165.666 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -6857.8249 0 -6857.8249 3892.3753 19556.11 49 0 -6857.8305 0 -6857.8305 2731.7125 19569.239 Loop time of 0.0123949 on 1 procs for 1 steps with 1675 atoms 161.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6857.82485029 -6857.82485029 -6857.83053981 Force two-norm initial, final = 23.5386 2.20621 Force max component initial, final = 19.5355 1.82365 Final line search alpha, max atom move = 5.11888e-05 9.33504e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011939 | 0.011939 | 0.011939 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003257 | | | 2.63 Nlocal: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 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: 277426 ave 277426 max 277426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277426 Ave neighs/atom = 165.627 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.683 | 5.683 | 5.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6857.8305 0 -6857.8305 2731.7125 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1675 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: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 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: 277410 ave 277410 max 277410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277410 Ave neighs/atom = 165.618 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) = 5.683 | 5.683 | 5.683 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 -6857.8305 -6857.8305 41.394196 67.575024 6.9959753 2731.7125 2731.7125 98.828539 8245.6555 -149.34644 2.2014901 1299.7494 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1675 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 | | 2.146e-06 | | |100.00 Nlocal: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138705 ave 138705 max 138705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277410 ave 277410 max 277410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277410 Ave neighs/atom = 165.618 Neighbor list builds = 0 Dangerous builds = 0 1675 -6857.83053980607 eV 2.20149007781365 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00