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 = 3.68004 3.68004 3.68004 Created orthogonal box = (0 -37.5329 0) to (18.7646 37.5329 3.68004) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3303 4.3303 3.68004 Created 209 atoms create_atoms CPU = 0.000184059 secs 209 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3303 4.3303 3.68004 Created 209 atoms create_atoms CPU = 6.50883e-05 secs 209 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 7 27 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 414 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1728.1788 0 -1728.1788 17747.077 41 0 -1753.8051 0 -1753.8051 -6711.4754 Loop time of 0.0395832 on 1 procs for 41 steps with 414 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1728.17880758 -1753.8034825 -1753.80510549 Force two-norm initial, final = 34.8064 0.137034 Force max component initial, final = 9.53927 0.0293009 Final line search alpha, max atom move = 1 0.0293009 Iterations, force evaluations = 41 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0367 | 0.0367 | 0.0367 | 0.0 | 92.71 Neigh | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 2.44 Comm | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007262 | | | 1.83 Nlocal: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662 ave 2662 max 2662 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: 23088 ave 23088 max 23088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23088 Ave neighs/atom = 55.7681 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -1753.8051 0 -1753.8051 -6711.4754 5183.6444 48 0 -1753.8823 0 -1753.8823 -4852.445 5175.8168 Loop time of 0.00514603 on 1 procs for 7 steps with 414 atoms 194.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1753.80510549 -1753.8820361 -1753.88228185 Force two-norm initial, final = 21.0738 0.496378 Force max component initial, final = 20.2813 0.290792 Final line search alpha, max atom move = 0.00145693 0.000423664 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0045538 | 0.0045538 | 0.0045538 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004551 | | | 8.84 Nlocal: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2654 ave 2654 max 2654 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: 23036 ave 23036 max 23036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23036 Ave neighs/atom = 55.6425 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1753.8823 0 -1753.8823 -4852.445 Loop time of 9.53674e-07 on 1 procs for 0 steps with 414 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: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2658 ave 2658 max 2658 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: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 55.8841 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) = 4.576 | 4.576 | 4.576 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 -1753.8823 -1753.8823 18.646292 75.065839 3.6978056 -4852.445 -4852.445 -27.109943 -14439.776 -90.449214 2.3484806 199.43927 Loop time of 9.53674e-07 on 1 procs for 0 steps with 414 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: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2658 ave 2658 max 2658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11568 ave 11568 max 11568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23136 ave 23136 max 23136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23136 Ave neighs/atom = 55.8841 Neighbor list builds = 0 Dangerous builds = 0 414 -1753.88228185207 eV 2.34848060431412 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00