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 = 3.15015 3.15015 3.15015 Created orthogonal box = (0 -40.0981 0) to (9.45046 40.0981 4.45499) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25026 4.45499 4.45499 Created 110 atoms create_atoms CPU = 0.000204086 secs 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25026 4.45499 4.45499 Created 110 atoms create_atoms CPU = 8.10623e-05 secs 110 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 3 20 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 214 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 3 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1435.084 0 -1435.084 8124.7532 26 0 -1447.9767 0 -1447.9767 -4560.5766 Loop time of 0.036634 on 1 procs for 26 steps with 214 atoms 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1435.0839643 -1447.97576256 -1447.97673635 Force two-norm initial, final = 31.8407 0.104144 Force max component initial, final = 13.199 0.0159305 Final line search alpha, max atom move = 1 0.0159305 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035514 | 0.035514 | 0.035514 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003703 | | | 1.01 Nlocal: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2922 ave 2922 max 2922 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: 28972 ave 28972 max 28972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28972 Ave neighs/atom = 135.383 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -1447.9767 0 -1447.9767 -4560.5766 3376.3928 30 0 -1448.0171 0 -1448.0171 3809.9876 3365.5997 Loop time of 0.00607014 on 1 procs for 4 steps with 214 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1447.97673635 -1448.01671297 -1448.01711877 Force two-norm initial, final = 30.4263 0.114243 Force max component initial, final = 26.6449 0.0173463 Final line search alpha, max atom move = 0.000333832 5.79076e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0055978 | 0.0055978 | 0.0055978 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003552 | | | 5.85 Nlocal: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2922 ave 2922 max 2922 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: 29000 ave 29000 max 29000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29000 Ave neighs/atom = 135.514 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 3 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.564 | 4.564 | 4.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1448.0171 0 -1448.0171 3809.9876 Loop time of 1.19209e-06 on 1 procs for 0 steps with 214 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: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2922 ave 2922 max 2922 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: 29036 ave 29036 max 29036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29036 Ave neighs/atom = 135.682 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) = 4.564 | 4.564 | 4.564 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 -1448.0171 -1448.0171 9.4469301 80.196113 4.442408 3809.9876 3809.9876 -8.2545538 11445.752 -7.5345868 2.5275853 260.50586 Loop time of 9.53674e-07 on 1 procs for 0 steps with 214 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: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2922 ave 2922 max 2922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14518 ave 14518 max 14518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29036 ave 29036 max 29036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29036 Ave neighs/atom = 135.682 Neighbor list builds = 0 Dangerous builds = 0 214 -1448.01691467873 eV 2.52758526703648 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00