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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -35.2048 0) to (12.4458 35.2048 4.03795) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58529 3.70547 4.03795 Created 154 atoms create_atoms CPU = 0.000207901 secs 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58529 3.70547 4.03795 Created 154 atoms create_atoms CPU = 7.08103e-05 secs 154 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 = 4 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 300 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 = 4 18 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) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1225.8627 0 -1225.8627 7164.614 29 0 -1232.4814 0 -1232.4814 -13765.881 Loop time of 0.0652621 on 1 procs for 29 steps with 300 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1225.86271261 -1232.48034611 -1232.48138576 Force two-norm initial, final = 21.9995 0.0878759 Force max component initial, final = 6.25217 0.0103467 Final line search alpha, max atom move = 1 0.0103467 Iterations, force evaluations = 29 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063458 | 0.063458 | 0.063458 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005372 | | | 0.82 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3910 ave 3910 max 3910 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: 50216 ave 50216 max 50216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50216 Ave neighs/atom = 167.387 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -1232.4814 0 -1232.4814 -13765.881 3538.4659 34 0 -1232.5796 0 -1232.5796 -2094.5061 3514.3811 Loop time of 0.010402 on 1 procs for 5 steps with 300 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1232.48138576 -1232.57953717 -1232.57955146 Force two-norm initial, final = 40.6363 0.14225 Force max component initial, final = 29.7989 0.0407144 Final line search alpha, max atom move = 0.00416849 0.000169718 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0096946 | 0.0096946 | 0.0096946 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005221 | | | 5.02 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3870 ave 3870 max 3870 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: 50512 ave 50512 max 50512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50512 Ave neighs/atom = 168.373 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 = 4 18 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) = 4.594 | 4.594 | 4.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1232.5796 0 -1232.5796 -2094.5061 Loop time of 9.53674e-07 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3935 ave 3935 max 3935 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: 50548 ave 50548 max 50548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50548 Ave neighs/atom = 168.493 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) = 4.594 | 4.594 | 4.594 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 -1232.5796 -1232.5796 12.406477 70.409687 4.0231662 -2094.5061 -2094.5061 -18.502748 -6281.3576 16.342126 2.3079191 216.29544 Loop time of 9.53674e-07 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3935 ave 3935 max 3935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25274 ave 25274 max 25274 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50548 ave 50548 max 50548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50548 Ave neighs/atom = 168.493 Neighbor list builds = 0 Dangerous builds = 0 300 -1232.57955145705 eV 2.30791909976252 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00