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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -72.4787 0) to (41.8435 72.4787 6.2609) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62077 5.76916 6.2609 Created 1610 atoms create_atoms CPU = 0.0010972 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62077 5.76916 6.2609 Created 1610 atoms create_atoms CPU = 0.000999928 secs 1610 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 16 53 3 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 3180 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 16 53 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.441 | 5.441 | 5.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11201.976 0 -11201.976 -1885.355 27 0 -11237.33 0 -11237.33 -10583.549 Loop time of 0.449751 on 1 procs for 27 steps with 3180 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11201.9757495 -11237.3295633 -11237.3295633 Force two-norm initial, final = 17.9503 0.783315 Force max component initial, final = 3.43482 0.118143 Final line search alpha, max atom move = 1.73562e-08 2.05051e-09 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43184 | 0.43184 | 0.43184 | 0.0 | 96.02 Neigh | 0.0074089 | 0.0074089 | 0.0074089 | 0.0 | 1.65 Comm | 0.0056186 | 0.0056186 | 0.0056186 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004886 | | | 1.09 Nlocal: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9686 ave 9686 max 9686 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: 171856 ave 171856 max 171856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171856 Ave neighs/atom = 54.0428 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.441 | 5.441 | 5.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -11237.33 0 -11237.33 -10583.549 37975.653 31 0 -11238.264 0 -11238.264 -3155.5667 37767.048 Loop time of 0.0361741 on 1 procs for 4 steps with 3180 atoms 110.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11237.3295633 -11238.2631128 -11238.2637175 Force two-norm initial, final = 286.676 0.902996 Force max component initial, final = 208.263 0.168305 Final line search alpha, max atom move = 0.000229527 3.86306e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034015 | 0.034015 | 0.034015 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001759 | | | 4.86 Nlocal: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9671 ave 9671 max 9671 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: 172084 ave 172084 max 172084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172084 Ave neighs/atom = 54.1145 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 16 53 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.579 | 5.579 | 5.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 11182.667 0 11182.667 -3155.5667 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3180 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: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9692 ave 9692 max 9692 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: 172168 ave 172168 max 172168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172168 Ave neighs/atom = 54.1409 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) = 5.579 | 5.579 | 5.579 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 11182.667 -11238.264 41.71638 144.95745 6.2454811 -3155.5667 -3155.5667 1.4023534 -9460.9802 -7.1223616 2.2909395 1011.249 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3180 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 | | 1.907e-06 | | |100.00 Nlocal: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9692 ave 9692 max 9692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86084 ave 86084 max 86084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172168 ave 172168 max 172168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172168 Ave neighs/atom = 54.1409 Neighbor list builds = 0 Dangerous builds = 0 3180 11182.6667762743 eV 2.29093945053862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00