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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -69.0283 0) to (34.5123 69.0283 3.6583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04112 5.04112 3.6583 Created 714 atoms create_atoms CPU = 0.000329971 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04112 5.04112 3.6583 Created 714 atoms create_atoms CPU = 0.000209808 secs 714 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 = 9 35 1 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 6 atoms, new total = 1422 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 = 9 35 1 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) = 5.537 | 5.537 | 5.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5602.8711 0 -5602.8711 42967.861 189 0 -5699.635 0 -5699.635 -5212.9896 Loop time of 2.15544 on 1 procs for 189 steps with 1422 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5602.87105548 -5699.62959254 -5699.63502778 Force two-norm initial, final = 130.627 0.217993 Force max component initial, final = 31.6678 0.0428504 Final line search alpha, max atom move = 1 0.0428504 Iterations, force evaluations = 189 365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.105 | 2.105 | 2.105 | 0.0 | 97.66 Neigh | 0.016945 | 0.016945 | 0.016945 | 0.0 | 0.79 Comm | 0.021602 | 0.021602 | 0.021602 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0119 | | | 0.55 Nlocal: 1422 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10188 ave 10188 max 10188 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: 250868 ave 250868 max 250868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250868 Ave neighs/atom = 176.419 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 : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.537 | 5.537 | 5.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189 0 -5699.635 0 -5699.635 -5212.9896 17430.493 209 0 -5702.6278 0 -5702.6278 -12927.313 17572.927 Loop time of 0.151736 on 1 procs for 20 steps with 1422 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 = -5699.63502778 -5702.62232451 -5702.62780641 Force two-norm initial, final = 254.386 1.0233 Force max component initial, final = 244.363 0.114891 Final line search alpha, max atom move = 0.00011761 1.35124e-05 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14582 | 0.14582 | 0.14582 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004623 | | | 3.05 Nlocal: 1422 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10158 ave 10158 max 10158 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: 250804 ave 250804 max 250804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250804 Ave neighs/atom = 176.374 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 = 9 35 1 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) = 5.675 | 5.675 | 5.675 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5702.6278 0 -5702.6278 -12927.313 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1422 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: 1422 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10188 ave 10188 max 10188 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: 249820 ave 249820 max 249820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249820 Ave neighs/atom = 175.682 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) = 5.675 | 5.675 | 5.675 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 -5702.6278 -5702.6278 34.120963 138.05651 3.7304905 -12927.313 -12927.313 8.1787943 -38787.707 -2.4116465 2.2662357 539.28046 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1422 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 | | 1.192e-06 | | |100.00 Nlocal: 1422 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10188 ave 10188 max 10188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124910 ave 124910 max 124910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249820 ave 249820 max 249820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249820 Ave neighs/atom = 175.682 Neighbor list builds = 0 Dangerous builds = 0 1422 -5702.62780641222 eV 2.26623565594701 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02