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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -37.3399 0) to (8.80048 37.3399 3.75254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.00022 4.52573 3.75254 Created 134 atoms create_atoms CPU = 0.000252962 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.00022 4.52573 3.75254 Created 134 atoms create_atoms CPU = 0.000120878 secs 134 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 3 20 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 260 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 3 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.469 | 4.469 | 4.469 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2151.3204 0 -2151.3204 1602.3168 35 0 -2170.9137 0 -2170.9137 -31934.562 Loop time of 0.479782 on 1 procs for 35 steps with 260 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 = -2151.32041531 -2170.91227616 -2170.91368056 Force two-norm initial, final = 23.0291 0.210997 Force max component initial, final = 5.84347 0.0234004 Final line search alpha, max atom move = 1 0.0234004 Iterations, force evaluations = 35 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4772 | 0.4772 | 0.4772 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006952 | | | 0.14 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 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: 46240 ave 46240 max 46240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46240 Ave neighs/atom = 177.846 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.469 | 4.469 | 4.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -2170.9137 0 -2170.9137 -31934.562 2466.2335 42 0 -2171.1441 0 -2171.1441 -5189.6564 2456.0013 Loop time of 0.0702322 on 1 procs for 7 steps with 260 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2170.91368056 -2171.14400305 -2171.14405419 Force two-norm initial, final = 87.1127 0.335172 Force max component initial, final = 86.2298 0.0563105 Final line search alpha, max atom move = 0.000733233 4.12887e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069293 | 0.069293 | 0.069293 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006928 | | | 0.99 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 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: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 177.231 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 3 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.607 | 4.607 | 4.607 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2171.1441 0 -2171.1441 -5189.6564 Loop time of 9.53674e-07 on 1 procs for 0 steps with 260 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: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4404 ave 4404 max 4404 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: 46192 ave 46192 max 46192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46192 Ave neighs/atom = 177.662 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) = 4.607 | 4.607 | 4.607 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 -2171.1441 -2171.1441 8.7520543 74.679818 3.7576414 -5189.6564 -5189.6564 36.532154 -15625.804 20.302287 2.2672756 274.49194 Loop time of 1.19209e-06 on 1 procs for 0 steps with 260 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: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23096 ave 23096 max 23096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46192 ave 46192 max 46192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46192 Ave neighs/atom = 177.662 Neighbor list builds = 0 Dangerous builds = 0 260 -2171.14405418654 eV 2.26727558959648 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00