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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 -57.6222 0) to (40.7425 57.6222 4.97749) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08097 5.58987 4.97749 Created 1080 atoms create_atoms CPU = 0.000897169 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08097 5.58987 4.97749 Created 1080 atoms create_atoms CPU = 0.00078702 secs 1080 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 11 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 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 6.055 | 6.055 | 6.055 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9416.6741 0 -9416.6741 22218.45 28 0 -9519.4706 0 -9519.4706 5329.6776 Loop time of 0.399513 on 1 procs for 28 steps with 2144 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9416.67409481 -9519.46362337 -9519.47059463 Force two-norm initial, final = 90.3348 0.31108 Force max component initial, final = 13.0253 0.016968 Final line search alpha, max atom move = 1 0.016968 Iterations, force evaluations = 28 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39302 | 0.39302 | 0.39302 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038178 | 0.0038178 | 0.0038178 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002673 | | | 0.67 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11955 ave 11955 max 11955 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: 375840 ave 375840 max 375840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375840 Ave neighs/atom = 175.299 Neighbor list builds = 0 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.055 | 6.055 | 6.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -9519.4706 0 -9519.4706 5329.6776 23371.041 30 0 -9519.5337 0 -9519.5337 1592.7677 23420.318 Loop time of 0.0347011 on 1 procs for 2 steps with 2144 atoms 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9519.47059463 -9519.52739387 -9519.53365814 Force two-norm initial, final = 94.8589 7.79273 Force max component initial, final = 87.6502 7.7376 Final line search alpha, max atom move = 3.09107e-05 0.000239174 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033536 | 0.033536 | 0.033536 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008688 | | | 2.50 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11964 ave 11964 max 11964 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: 372288 ave 372288 max 372288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372288 Ave neighs/atom = 173.642 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 6.193 | 6.193 | 6.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9519.5337 0 -9519.5337 1592.7677 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11955 ave 11955 max 11955 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: 372160 ave 372160 max 372160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372160 Ave neighs/atom = 173.582 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) = 6.193 | 6.193 | 6.193 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 -9519.5337 -9519.5337 40.808671 115.24431 4.9799025 1592.7677 1592.7677 59.627727 5248.2589 -529.58339 2.3087288 829.93589 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11955 ave 11955 max 11955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186080 ave 186080 max 186080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372160 ave 372160 max 372160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372160 Ave neighs/atom = 173.582 Neighbor list builds = 0 Dangerous builds = 0 2144 -9519.53416930553 eV 2.30872881083569 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00