LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -31.873 0) to (2.81696 31.873 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.81696 3.98378 3.98378 Created 34 atoms create_atoms CPU = 0.000154018 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.81696 3.98378 3.98378 Created 34 atoms create_atoms CPU = 3.69549e-05 secs 34 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 = 1 16 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 4 atoms, new total = 64 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 = 1 16 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) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -253.06862 0 -253.06862 2848.0695 23 0 -254.51319 0 -254.51319 5153.7137 Loop time of 0.010396 on 1 procs for 23 steps with 64 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -253.06862421 -254.513062182 -254.513193477 Force two-norm initial, final = 5.04492 0.025444 Force max component initial, final = 1.52273 0.00602002 Final line search alpha, max atom move = 1 0.00602002 Iterations, force evaluations = 23 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0096793 | 0.0096793 | 0.0096793 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 5.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001228 | | | 1.18 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2867 ave 2867 max 2867 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: 11588 ave 11588 max 11588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11588 Ave neighs/atom = 181.062 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -254.51319 0 -254.51319 5153.7137 715.36606 325 0 -258.76243 0 -258.76243 5999.9628 755.0462 Loop time of 0.0880098 on 1 procs for 302 steps with 64 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 = -254.513193477 -258.762334563 -258.762432053 Force two-norm initial, final = 2.48508 0.696787 Force max component initial, final = 2.24616 0.487867 Final line search alpha, max atom move = 0.00375954 0.00183415 Iterations, force evaluations = 302 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074351 | 0.074351 | 0.074351 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039811 | 0.0039811 | 0.0039811 | 0.0 | 4.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009678 | | | 11.00 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2725 ave 2725 max 2725 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: 11376 ave 11376 max 11376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11376 Ave neighs/atom = 177.75 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 = 1 16 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) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -258.76243 0 -258.76243 5999.9628 Loop time of 1.19209e-06 on 1 procs for 0 steps with 64 atoms 83.9% 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2356 ave 2356 max 2356 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: 11568 ave 11568 max 11568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11568 Ave neighs/atom = 180.75 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) = 4.566 | 4.566 | 4.566 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 -258.76243 -258.76243 3.435217 63.746061 3.44799 5999.9628 5999.9628 -981.54403 19877.434 -896.00185 2.4335853 415.75528 Loop time of 9.53674e-07 on 1 procs for 0 steps with 64 atoms 104.9% 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2356 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5784 ave 5784 max 5784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11568 ave 11568 max 11568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11568 Ave neighs/atom = 180.75 Neighbor list builds = 0 Dangerous builds = 0 64 -258.762432053048 eV 2.43358534762129 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00