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 -57.6284 0) to (40.7469 57.6284 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08163 5.59047 4.97803 Created 1080 atoms create_atoms CPU = 0.000801802 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08163 5.59047 4.97803 Created 1080 atoms create_atoms CPU = 0.000674963 secs 1080 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 11 30 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.058 | 6.058 | 6.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9423.4195 0 -9423.4195 8031.7858 69 0 -9515.3541 0 -9515.3541 2973.7355 Loop time of 1.13866 on 1 procs for 69 steps with 2144 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 = -9423.41953877 -9515.34688767 -9515.35406367 Force two-norm initial, final = 47.7527 0.309137 Force max component initial, final = 6.19496 0.0230601 Final line search alpha, max atom move = 1 0.0230601 Iterations, force evaluations = 69 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 97.61 Neigh | 0.010486 | 0.010486 | 0.010486 | 0.0 | 0.92 Comm | 0.010162 | 0.010162 | 0.010162 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006532 | | | 0.57 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11360 ave 11360 max 11360 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: 379696 ave 379696 max 379696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379696 Ave neighs/atom = 177.097 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.058 | 6.058 | 6.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -9515.3541 0 -9515.3541 2973.7355 23378.632 71 0 -9515.4145 0 -9515.4145 -300.1168 23419.334 Loop time of 0.036144 on 1 procs for 2 steps with 2144 atoms 110.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9515.35406367 -9515.40948643 -9515.41453928 Force two-norm initial, final = 84.7864 6.52109 Force max component initial, final = 80.0911 6.45655 Final line search alpha, max atom move = 4.5206e-05 0.000291874 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035057 | 0.035057 | 0.035057 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008125 | | | 2.25 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11336 ave 11336 max 11336 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: 379328 ave 379328 max 379328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379328 Ave neighs/atom = 176.925 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.195 | 6.195 | 6.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9515.4145 0 -9515.4145 -300.1168 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2144 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 | | 2.146e-06 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11336 ave 11336 max 11336 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: 379104 ave 379104 max 379104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379104 Ave neighs/atom = 176.821 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) = 6.195 | 6.195 | 6.195 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 -9515.4145 -9515.4145 40.806036 115.25679 4.9794756 -300.1168 -300.1168 -58.689004 -399.82436 -441.83704 2.3482263 992.19806 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11336 ave 11336 max 11336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189552 ave 189552 max 189552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379104 ave 379104 max 379104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379104 Ave neighs/atom = 176.821 Neighbor list builds = 0 Dangerous builds = 0 2144 -9515.41453921831 eV 2.34822626082278 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01