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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -55.502 0) to (39.2434 55.502 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.85723 5.38419 4.79435 Created 538 atoms create_atoms CPU = 0.000472069 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.85723 5.38419 4.79435 Created 538 atoms create_atoms CPU = 0.000365019 secs 538 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 11 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1064 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 11 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 16.16 | 16.16 | 16.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -30250.671 0 -30250.671 2393388.9 226 0 -38337.188 0 -38337.188 -154924.12 Loop time of 4.92627 on 1 procs for 226 steps with 1064 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -30250.6713781 -38337.1495452 -38337.1876683 Force two-norm initial, final = 31439.1 3.4227 Force max component initial, final = 11351.8 0.591653 Final line search alpha, max atom move = 0.121057 0.0716235 Iterations, force evaluations = 226 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5357 | 4.5357 | 4.5357 | 0.0 | 92.07 Neigh | 0.30292 | 0.30292 | 0.30292 | 0.0 | 6.15 Comm | 0.071366 | 0.071366 | 0.071366 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01626 | | | 0.33 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27209 ave 27209 max 27209 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: 1.95557e+06 ave 1.95557e+06 max 1.95557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1955568 Ave neighs/atom = 1837.94 Neighbor list builds = 8 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 : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.17 | 16.17 | 16.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226 0 -38337.188 0 -38337.188 -154924.12 20885.037 249 0 -38483.215 0 -38483.215 -246479.74 20911.04 Loop time of 0.259636 on 1 procs for 23 steps with 1064 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -38337.1876683 -38483.208701 -38483.2149967 Force two-norm initial, final = 11098.1 55.926 Force max component initial, final = 9372.01 36.5112 Final line search alpha, max atom move = 3.23143e-05 0.00117983 Iterations, force evaluations = 23 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24633 | 0.24633 | 0.24633 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003849 | 0.003849 | 0.003849 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00946 | | | 3.64 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27323 ave 27323 max 27323 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: 1.95419e+06 ave 1.95419e+06 max 1.95419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1954188 Ave neighs/atom = 1836.64 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 15.68 | 15.68 | 15.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -38483.215 0 -38483.215 -246479.74 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1064 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: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27616 ave 27616 max 27616 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: 1.9624e+06 ave 1.9624e+06 max 1.9624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1962400 Ave neighs/atom = 1844.36 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) = 15.68 | 15.68 | 15.68 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 -38483.215 -38483.215 38.566739 111.00398 4.8845453 -246479.74 -246479.74 -1805.1703 -740484.1 2850.0665 2.8054199 8439.4405 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1064 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: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27616 ave 27616 max 27616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981200 ave 981200 max 981200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.9624e+06 ave 1.9624e+06 max 1.9624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1962400 Ave neighs/atom = 1844.36 Neighbor list builds = 0 Dangerous builds = 0 1064 -38483.2149967017 eV 2.80541991771232 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05