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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -59.8926 0) to (42.3478 59.8926 5.17361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32057 5.81012 5.17361 Created 1080 atoms create_atoms CPU = 0.000534058 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32057 5.81012 5.17361 Created 1080 atoms create_atoms CPU = 0.000422001 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 = 8 ghost atom cutoff = 8 binsize = 4, 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2112 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 30 2 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) = 6.048 | 6.048 | 6.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8417.898 0 -8417.898 -2409.6734 887 0 -8577.2972 0 -8577.2972 -90525.745 Loop time of 13.5429 on 1 procs for 887 steps with 2112 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 = -8417.89801376 -8577.28903636 -8577.29715401 Force two-norm initial, final = 11.3257 0.273206 Force max component initial, final = 1.68235 0.0457553 Final line search alpha, max atom move = 1 0.0457553 Iterations, force evaluations = 887 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.111 | 13.111 | 13.111 | 0.0 | 96.81 Neigh | 0.22465 | 0.22465 | 0.22465 | 0.0 | 1.66 Comm | 0.12518 | 0.12518 | 0.12518 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08187 | | | 0.60 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11374 ave 11374 max 11374 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: 354136 ave 354136 max 354136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354136 Ave neighs/atom = 167.678 Neighbor list builds = 24 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 : 887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.053 | 6.053 | 6.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 887 0 -8577.2972 0 -8577.2972 -90525.745 26243.875 928 0 -8649.3154 0 -8649.3154 12398.901 24502.103 Loop time of 0.307605 on 1 procs for 41 steps with 2112 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8577.29715401 -8649.31261966 -8649.3154133 Force two-norm initial, final = 2798.58 5.78911 Force max component initial, final = 2120.4 2.23606 Final line search alpha, max atom move = 8.7322e-05 0.000195257 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28811 | 0.28811 | 0.28811 | 0.0 | 93.66 Neigh | 0.0072751 | 0.0072751 | 0.0072751 | 0.0 | 2.37 Comm | 0.0027499 | 0.0027499 | 0.0027499 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009469 | | | 3.08 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11841 ave 11841 max 11841 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: 362980 ave 362980 max 362980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362980 Ave neighs/atom = 171.866 Neighbor list builds = 1 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 = 11 30 2 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) = 6.193 | 6.193 | 6.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8649.3154 0 -8649.3154 12398.901 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11932 ave 11932 max 11932 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: 365588 ave 365588 max 365588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365588 Ave neighs/atom = 173.1 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) = 6.193 | 6.193 | 6.193 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 -8649.3154 -8649.3154 41.191546 119.7851 4.965837 12398.901 12398.901 -142.22241 37293.076 45.848539 2.2544495 5283.1119 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2112 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 | | 1.192e-06 | | |100.00 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11932 ave 11932 max 11932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182794 ave 182794 max 182794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365588 ave 365588 max 365588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365588 Ave neighs/atom = 173.1 Neighbor list builds = 0 Dangerous builds = 0 2112 -8649.31541330078 eV 2.25444953515376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14