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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -45.0167 0) to (21.2193 45.0167 5.14645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24098 6.17826 5.14645 Created 411 atoms create_atoms CPU = 0.000268936 secs 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24098 6.17826 5.14645 Created 411 atoms create_atoms CPU = 0.000174999 secs 411 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 ghost atom cutoff = 8 binsize = 4, bins = 6 23 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 815 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2645.0216 0 -2645.0216 14854.702 52 0 -2664.859 0 -2664.859 4506.2834 Loop time of 0.303014 on 1 procs for 52 steps with 815 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2645.02155932 -2664.85656949 -2664.85899663 Force two-norm initial, final = 42.0146 0.123584 Force max component initial, final = 9.32916 0.0119605 Final line search alpha, max atom move = 1 0.0119605 Iterations, force evaluations = 52 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29449 | 0.29449 | 0.29449 | 0.0 | 97.19 Neigh | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 1.02 Comm | 0.0034699 | 0.0034699 | 0.0034699 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00195 | | | 0.64 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 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: 143082 ave 143082 max 143082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143082 Ave neighs/atom = 175.561 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -2664.859 0 -2664.859 4506.2834 9832.0204 54 0 -2664.8737 0 -2664.8737 2251.3599 9847.6275 Loop time of 0.015569 on 1 procs for 2 steps with 815 atoms 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2664.85899663 -2664.87303411 -2664.87371007 Force two-norm initial, final = 23.5752 0.260698 Force max component initial, final = 19.9624 0.172917 Final line search alpha, max atom move = 0.000370824 6.41216e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01492 | 0.01492 | 0.01492 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000493 | | | 3.17 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 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: 143050 ave 143050 max 143050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143050 Ave neighs/atom = 175.521 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 ghost atom cutoff = 8 binsize = 4, bins = 6 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2664.8737 0 -2664.8737 2251.3599 Loop time of 9.53674e-07 on 1 procs for 0 steps with 815 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: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 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: 143038 ave 143038 max 143038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143038 Ave neighs/atom = 175.507 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) = 5.126 | 5.126 | 5.126 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 -2664.8737 -2664.8737 21.226483 90.033331 5.1528826 2251.3599 2251.3599 24.253866 6701.6578 28.168152 2.2631303 493.01213 Loop time of 2.14577e-06 on 1 procs for 0 steps with 815 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: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71519 ave 71519 max 71519 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143038 ave 143038 max 143038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143038 Ave neighs/atom = 175.507 Neighbor list builds = 0 Dangerous builds = 0 815 -2664.87371006944 eV 2.26313027624855 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00