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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -34.6925 0) to (7.08093 34.6925 7.75677) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.24856 4.62524 5.17118 Created 122 atoms create_atoms CPU = 0.000158787 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.24856 4.62524 5.17118 Created 122 atoms create_atoms CPU = 4.1008e-05 secs 122 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 3 21 3 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 238 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 3 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 39.904715 0 39.904715 8130.1013 97 0 13.841803 0 13.841803 -2169.481 Loop time of 4.6208 on 1 procs for 97 steps with 238 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 39.9047146492 13.8418163814 13.8418032127 Force two-norm initial, final = 33.4288 0.0135195 Force max component initial, final = 12.1969 0.00278857 Final line search alpha, max atom move = 1 0.00278857 Iterations, force evaluations = 97 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6171 | 4.6171 | 4.6171 | 0.0 | 99.92 Neigh | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.02 Comm | 0.0017312 | 0.0017312 | 0.0017312 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009916 | | | 0.02 Nlocal: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2028 ave 2028 max 2028 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: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 64.7899 Neighbor list builds = 2 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 13.841803 0 13.841803 -2169.481 3810.9747 100 0 13.832646 0 13.832646 1855.171 3804.9591 Loop time of 0.185544 on 1 procs for 3 steps with 238 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 13.8418032127 13.8326495274 13.8326459529 Force two-norm initial, final = 15.383 0.295671 Force max component initial, final = 12.6705 0.217603 Final line search alpha, max atom move = 0.314511 0.0684385 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1853 | 0.1853 | 0.1853 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000174 | | | 0.09 Nlocal: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1955 ave 1955 max 1955 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: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 64.7059 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 3 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 13.832646 0 13.832646 1855.171 Loop time of 0 on 1 procs for 0 steps with 238 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 | | 0 | | | 0.00 Nlocal: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1955 ave 1955 max 1955 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: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 64.7059 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) = 4.555 | 4.555 | 4.555 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 13.832646 13.832646 7.0784456 69.384956 7.7472358 1855.171 1855.171 83.170261 5390.8279 91.514915 2.4761702 270.38342 Loop time of 9.53674e-07 on 1 procs for 0 steps with 238 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: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1955 ave 1955 max 1955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7700 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 64.7059 Neighbor list builds = 0 Dangerous builds = 0 238 -1622.90466357549 eV 2.47617017915259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04