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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -36.5877 0) to (18.292 36.5877 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12176 5.12176 3.6584 Created 202 atoms create_atoms CPU = 0.000205994 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12176 5.12176 3.6584 Created 202 atoms create_atoms CPU = 8.29697e-05 secs 202 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 18 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 401 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.492 | 4.492 | 4.492 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1513.752 0 -1513.752 40913.161 236 0 -1558.7808 0 -1558.7808 -5142.4172 Loop time of 0.96029 on 1 procs for 236 steps with 401 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 = -1513.75197484 -1558.77924568 -1558.78076937 Force two-norm initial, final = 50.3217 0.123372 Force max component initial, final = 13.368 0.011549 Final line search alpha, max atom move = 1 0.011549 Iterations, force evaluations = 236 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93493 | 0.93493 | 0.93493 | 0.0 | 97.36 Neigh | 0.0055132 | 0.0055132 | 0.0055132 | 0.0 | 0.57 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005523 | | | 0.58 Nlocal: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371 ave 5371 max 5371 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: 83332 ave 83332 max 83332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83332 Ave neighs/atom = 207.81 Neighbor list builds = 3 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 : 236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.492 | 4.492 | 4.492 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236 0 -1558.7808 0 -1558.7808 -5142.4172 4896.8644 278 0 -1563.0671 0 -1563.0671 -20115.827 4962.7651 Loop time of 0.102904 on 1 procs for 42 steps with 401 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1558.78076937 -1563.06639134 -1563.06713908 Force two-norm initial, final = 175.764 1.4787 Force max component initial, final = 160.859 0.848221 Final line search alpha, max atom move = 0.000358024 0.000303684 Iterations, force evaluations = 42 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097484 | 0.097484 | 0.097484 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00408 | | | 3.96 Nlocal: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389 ave 5389 max 5389 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: 83440 ave 83440 max 83440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83440 Ave neighs/atom = 208.08 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.623 | 4.623 | 4.623 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1563.0671 0 -1563.0671 -20115.827 Loop time of 1.19209e-06 on 1 procs for 0 steps with 401 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: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 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: 83040 ave 83040 max 83040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83040 Ave neighs/atom = 207.082 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) = 4.623 | 4.623 | 4.623 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 -1563.0671 -1563.0671 17.837241 73.175378 3.802166 -20115.827 -20115.827 130.44231 -60762.522 284.60013 2.2990951 247.67383 Loop time of 9.53674e-07 on 1 procs for 0 steps with 401 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: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41520 ave 41520 max 41520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83040 ave 83040 max 83040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83040 Ave neighs/atom = 207.082 Neighbor list builds = 0 Dangerous builds = 0 401 -1563.06713908361 eV 2.29909505533845 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01