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 = 3.52 3.52 3.52 Created orthogonal box = (0 -39.8278 0) to (3.52 39.8278 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.52 4.97803 4.97803 Created 66 atoms create_atoms CPU = 0.000182152 secs 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.52 4.97803 4.97803 Created 66 atoms create_atoms CPU = 5.6982e-05 secs 66 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 24 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 132 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -542.98132 0 -542.98132 115727.45 18 0 -602.65577 0 -602.65577 112524.04 Loop time of 0.067661 on 1 procs for 18 steps with 132 atoms 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -542.981324206 -602.65573817 -602.655772074 Force two-norm initial, final = 39.9278 9.64877 Force max component initial, final = 10.472 2.99318 Final line search alpha, max atom move = 1.09746e-06 3.28489e-06 Iterations, force evaluations = 18 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064323 | 0.064323 | 0.064323 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026684 | 0.0026684 | 0.0026684 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006695 | | | 0.99 Nlocal: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 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: 18008 ave 18008 max 18008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18008 Ave neighs/atom = 136.424 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -602.65577 0 -602.65577 112524.04 1395.778 19 0 -602.65577 0 -602.65577 103602.22 1395.778 Loop time of 0.00681996 on 1 procs for 1 steps with 132 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -602.655772074 -602.655772074 -602.655773392 Force two-norm initial, final = 115.047 101.537 Force max component initial, final = 106.088 94.0326 Final line search alpha, max atom move = 3.6821e-08 3.46237e-06 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0059886 | 0.0059886 | 0.0059886 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006027 | | | 8.84 Nlocal: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 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: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 135.455 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 2 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 4.579 | 4.579 | 4.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -602.65577 0 -602.65577 103602.22 Loop time of 9.53674e-07 on 1 procs for 0 steps with 132 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: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 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: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 135.455 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) = 4.579 | 4.579 | 4.579 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 -602.65577 -602.65577 3.52 79.655548 4.9780317 103602.22 103602.22 107937.47 159951.13 42918.053 2.1500771 80.72632 Loop time of 9.53674e-07 on 1 procs for 0 steps with 132 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: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8940 ave 8940 max 8940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17880 Ave neighs/atom = 135.455 Neighbor list builds = 0 Dangerous builds = 0 132 -602.655773391925 eV 2.15007709297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00