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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -51.5028 0) to (36.4154 51.5028 5.09918) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71222 4.54405 5.09918 Created 822 atoms create_atoms CPU = 0.000518084 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71222 4.54405 5.09918 Created 822 atoms create_atoms CPU = 0.000379801 secs 822 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 27 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 1610 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6489.4734 0 -6489.4734 103918.08 662 0 -6840.5001 0 -6840.5001 -11016.017 Loop time of 6.859 on 1 procs for 662 steps with 1610 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 = -6489.47336978 -6840.49339223 -6840.50011048 Force two-norm initial, final = 944.501 0.319976 Force max component initial, final = 180.73 0.0633863 Final line search alpha, max atom move = 0.709921 0.0449993 Iterations, force evaluations = 662 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5427 | 6.5427 | 6.5427 | 0.0 | 95.39 Neigh | 0.19897 | 0.19897 | 0.19897 | 0.0 | 2.90 Comm | 0.072123 | 0.072123 | 0.072123 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04522 | | | 0.66 Nlocal: 1610 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9054 ave 9054 max 9054 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: 264068 ave 264068 max 264068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264068 Ave neighs/atom = 164.017 Neighbor list builds = 28 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 : 662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 662 0 -6840.5001 0 -6840.5001 -11016.017 19126.97 690 0 -6853.1364 0 -6853.1364 6281.6374 18902.542 Loop time of 0.124791 on 1 procs for 28 steps with 1610 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6840.50011048 -6853.13443668 -6853.13641822 Force two-norm initial, final = 788.229 1.62489 Force max component initial, final = 754.023 0.533324 Final line search alpha, max atom move = 0.000121124 6.45985e-05 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11924 | 0.11924 | 0.11924 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004285 | | | 3.43 Nlocal: 1610 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9057 ave 9057 max 9057 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: 264110 ave 264110 max 264110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264110 Ave neighs/atom = 164.043 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.693 | 5.693 | 5.693 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6853.1364 0 -6853.1364 6281.6374 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1610 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: 1610 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 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: 265542 ave 265542 max 265542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265542 Ave neighs/atom = 164.933 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) = 5.693 | 5.693 | 5.693 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 -6853.1364 -6853.1364 36.985008 103.00556 4.9617378 6281.6374 6281.6374 -45.911539 18925.134 -34.310534 2.3727748 3016.6746 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1610 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: 1610 ave 1610 max 1610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132771 ave 132771 max 132771 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265542 ave 265542 max 265542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265542 Ave neighs/atom = 164.933 Neighbor list builds = 0 Dangerous builds = 0 1610 -6853.13641822385 eV 2.37277478870504 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07