LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -42.6622 0) to (34.8312 42.6622 7.06102) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.29426 4.09062 4.70735 Created 877 atoms create_atoms CPU = 0.000833035 secs 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.29426 4.09062 4.70735 Created 877 atoms create_atoms CPU = 0.000607014 secs 877 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 20 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1728 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.366 | 6.366 | 6.366 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6536.6598 0 -6536.6598 8776.6237 67 0 -6669.9087 0 -6669.9087 -13231.094 Loop time of 1.55477 on 1 procs for 67 steps with 1728 atoms 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6536.65975437 -6669.90246049 -6669.90871102 Force two-norm initial, final = 119.244 0.3324 Force max component initial, final = 32.1229 0.0215014 Final line search alpha, max atom move = 1 0.0215014 Iterations, force evaluations = 67 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5218 | 1.5218 | 1.5218 | 0.0 | 97.88 Neigh | 0.01595 | 0.01595 | 0.01595 | 0.0 | 1.03 Comm | 0.010027 | 0.010027 | 0.010027 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007009 | | | 0.45 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8653 ave 8653 max 8653 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: 415590 ave 415590 max 415590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415590 Ave neighs/atom = 240.503 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -6669.9087 0 -6669.9087 -13231.094 20985.016 73 0 -6671.1152 0 -6671.1152 2850.7123 20777.765 Loop time of 0.0724709 on 1 procs for 6 steps with 1728 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 = -6669.90871102 -6671.1122415 -6671.11516954 Force two-norm initial, final = 347.132 4.74202 Force max component initial, final = 253.392 4.66378 Final line search alpha, max atom move = 7.27469e-05 0.000339275 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070327 | 0.070327 | 0.070327 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001612 | | | 2.22 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8761 ave 8761 max 8761 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: 403608 ave 403608 max 403608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403608 Ave neighs/atom = 233.569 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 9 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.505 | 6.505 | 6.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6671.1152 0 -6671.1152 2850.7123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1728 atoms 209.7% 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8870 ave 8870 max 8870 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: 413686 ave 413686 max 413686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413686 Ave neighs/atom = 239.402 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) = 6.505 | 6.505 | 6.505 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 -6671.1152 -6671.1152 34.645778 85.324422 7.0287024 2850.7123 2850.7123 46.977 8147.1815 357.97854 2.3440622 1762.8039 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1728 atoms 157.3% 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8870 ave 8870 max 8870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206843 ave 206843 max 206843 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413686 ave 413686 max 413686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413686 Ave neighs/atom = 239.402 Neighbor list builds = 0 Dangerous builds = 0 1728 -6671.11516954216 eV 2.34406216627682 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01