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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -41.3933 0) to (6.33647 41.3933 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33647 5.17371 5.97408 Created 198 atoms create_atoms CPU = 0.000255108 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.33647 5.17371 5.97408 Created 198 atoms create_atoms CPU = 0.000123024 secs 198 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 22 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 384 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.536 | 4.536 | 4.536 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1471.2952 0 -1471.2952 50516.136 484 0 -1553.0025 0 -1553.0025 -68216.479 Loop time of 1.35141 on 1 procs for 484 steps with 384 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1471.29515213 -1553.00133125 -1553.00253943 Force two-norm initial, final = 56.6305 0.100692 Force max component initial, final = 11.7035 0.0120486 Final line search alpha, max atom move = 1 0.0120486 Iterations, force evaluations = 484 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3093 | 1.3093 | 1.3093 | 0.0 | 96.88 Neigh | 0.01042 | 0.01042 | 0.01042 | 0.0 | 0.77 Comm | 0.021173 | 0.021173 | 0.021173 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01051 | | | 0.78 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 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: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 155.068 Neighbor list builds = 6 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 : 484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 484 0 -1553.0025 0 -1553.0025 -68216.479 4700.788 520 0 -1557.0919 0 -1557.0919 -14167.707 4522.7591 Loop time of 0.070812 on 1 procs for 36 steps with 384 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1553.00253943 -1557.09076479 -1557.09194321 Force two-norm initial, final = 266.315 2.27539 Force max component initial, final = 226.482 1.79682 Final line search alpha, max atom move = 0.000268247 0.000481991 Iterations, force evaluations = 36 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066786 | 0.066786 | 0.066786 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003111 | | | 4.39 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3770 ave 3770 max 3770 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: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 155.411 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.674 | 4.674 | 4.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1557.0919 0 -1557.0919 -14167.707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3877 ave 3877 max 3877 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: 60710 ave 60710 max 60710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60710 Ave neighs/atom = 158.099 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) = 4.674 | 4.674 | 4.674 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 -1557.0919 -1557.0919 6.2841175 82.786664 8.6935826 -14167.707 -14167.707 631.25871 -43269.656 135.27562 2.3358472 1412.7954 Loop time of 1.90735e-06 on 1 procs for 0 steps with 384 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 | | 1.907e-06 | | |100.00 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3877 ave 3877 max 3877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30355 ave 30355 max 30355 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60710 ave 60710 max 60710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60710 Ave neighs/atom = 158.099 Neighbor list builds = 0 Dangerous builds = 0 384 -1557.09194321043 eV 2.33584721699362 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01