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 = 3.59279 3.59279 3.59279 Created orthogonal box = (0 -66.2513 0) to (33.1239 66.2513 3.59279) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.066 5.066 3.59279 Created 682 atoms create_atoms CPU = 0.000248909 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.066 5.066 3.59279 Created 682 atoms create_atoms CPU = 0.000167847 secs 682 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 10 38 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 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1358 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 5.092 | 5.092 | 5.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4694.7992 0 -4694.7992 19229.684 92 0 -4760.8242 0 -4760.8242 938.00213 Loop time of 1.35462 on 1 procs for 92 steps with 1358 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4694.79916111 -4760.82059264 -4760.82422549 Force two-norm initial, final = 58.2576 0.185534 Force max component initial, final = 15.0104 0.0405982 Final line search alpha, max atom move = 1 0.0405982 Iterations, force evaluations = 92 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3372 | 1.3372 | 1.3372 | 0.0 | 98.71 Neigh | 0.0034211 | 0.0034211 | 0.0034211 | 0.0 | 0.25 Comm | 0.0087821 | 0.0087821 | 0.0087821 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005205 | | | 0.38 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9287 ave 9287 max 9287 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: 181100 ave 181100 max 181100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181100 Ave neighs/atom = 133.358 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.092 | 5.092 | 5.092 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -4760.8242 0 -4760.8242 938.00213 15768.73 94 0 -4760.8413 0 -4760.8413 618.66409 15772.442 Loop time of 0.027657 on 1 procs for 2 steps with 1358 atoms 108.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4760.82422549 -4760.83763063 -4760.8413087 Force two-norm initial, final = 17.8661 7.17698 Force max component initial, final = 16.6182 6.54225 Final line search alpha, max atom move = 0.000111226 0.000727667 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027045 | 0.027045 | 0.027045 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004401 | | | 1.59 Nlocal: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 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: 181376 ave 181376 max 181376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181376 Ave neighs/atom = 133.561 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 5.23 | 5.23 | 5.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4760.8413 0 -4760.8413 618.66409 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 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: 181392 ave 181392 max 181392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181392 Ave neighs/atom = 133.573 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) = 5.23 | 5.23 | 5.23 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 -4760.8413 -4760.8413 33.088423 132.50261 3.5974804 618.66409 618.66409 298.83018 891.72756 665.43453 2.3074127 153.01487 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1358 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: 1358 ave 1358 max 1358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90696 ave 90696 max 90696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181392 ave 181392 max 181392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181392 Ave neighs/atom = 133.573 Neighbor list builds = 0 Dangerous builds = 0 1358 -4760.84130869716 eV 2.30741270775729 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01