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 -55.7262 0) to (27.8613 55.7262 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80367 4.80367 3.65836 Created 466 atoms create_atoms CPU = 0.000272989 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80367 4.80367 3.65836 Created 466 atoms create_atoms CPU = 0.000145912 secs 466 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 31 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 928 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3660.8904 0 -3660.8904 16228.804 167 0 -3707.951 0 -3707.951 -942.52909 Loop time of 0.952614 on 1 procs for 167 steps with 928 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3660.8903802 -3707.94780438 -3707.95101796 Force two-norm initial, final = 43.3427 0.217539 Force max component initial, final = 10.1307 0.0481294 Final line search alpha, max atom move = 1 0.0481294 Iterations, force evaluations = 167 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92513 | 0.92513 | 0.92513 | 0.0 | 97.12 Neigh | 0.0071108 | 0.0071108 | 0.0071108 | 0.0 | 0.75 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007354 | | | 0.77 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 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: 127224 ave 127224 max 127224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127224 Ave neighs/atom = 137.095 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -3707.951 0 -3707.951 -942.52909 11359.979 208 0 -3716.2522 0 -3716.2522 -8770.1604 11428.831 Loop time of 0.137826 on 1 procs for 41 steps with 928 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3707.95101796 -3716.25097194 -3716.25219317 Force two-norm initial, final = 310.041 4.45238 Force max component initial, final = 277.371 3.20719 Final line search alpha, max atom move = 0.000491727 0.00157706 Iterations, force evaluations = 41 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1301 | 0.1301 | 0.1301 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017104 | 0.0017104 | 0.0017104 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006016 | | | 4.37 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 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: 127480 ave 127480 max 127480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127480 Ave neighs/atom = 137.371 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3716.2522 0 -3716.2522 -8770.1604 Loop time of 9.53674e-07 on 1 procs for 0 steps with 928 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: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 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: 128960 ave 128960 max 128960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128960 Ave neighs/atom = 138.966 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) = 5.133 | 5.133 | 5.133 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 -3716.2522 -3716.2522 26.97151 111.45242 3.8019557 -8770.1604 -8770.1604 -435.24841 -25590.379 -284.85327 2.255554 606.38956 Loop time of 9.53674e-07 on 1 procs for 0 steps with 928 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: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64480 ave 64480 max 64480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128960 ave 128960 max 128960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128960 Ave neighs/atom = 138.966 Neighbor list builds = 0 Dangerous builds = 0 928 -3716.25219317479 eV 2.2555540173907 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01