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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -62.9708 0) to (31.4834 62.9708 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67733 5.67733 4.03104 Created 490 atoms create_atoms CPU = 0.000304937 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67733 5.67733 4.03104 Created 490 atoms create_atoms CPU = 0.000172138 secs 490 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 9 33 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 972 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 9 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.99 | 4.99 | 4.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3234.7634 0 -3234.7634 6873.162 68 0 -3260.3194 0 -3260.3194 -1716.3189 Loop time of 0.26996 on 1 procs for 68 steps with 972 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3234.76340467 -3260.31700346 -3260.31936944 Force two-norm initial, final = 23.4764 0.127322 Force max component initial, final = 6.63306 0.034542 Final line search alpha, max atom move = 1 0.034542 Iterations, force evaluations = 68 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25976 | 0.25976 | 0.25976 | 0.0 | 96.22 Neigh | 0.0034752 | 0.0034752 | 0.0034752 | 0.0 | 1.29 Comm | 0.0040426 | 0.0040426 | 0.0040426 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00268 | | | 0.99 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6346 ave 6346 max 6346 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: 127688 ave 127688 max 127688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127688 Ave neighs/atom = 131.366 Neighbor list builds = 1 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.99 | 4.99 | 4.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -3260.3194 0 -3260.3194 -1716.3189 15983.346 71 0 -3260.3527 0 -3260.3527 -366.12754 15954.046 Loop time of 0.0149369 on 1 procs for 3 steps with 972 atoms 133.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3260.31936944 -3260.34959144 -3260.35269099 Force two-norm initial, final = 28.5525 3.11129 Force max component initial, final = 27.1601 2.81181 Final line search alpha, max atom move = 0.000171977 0.000483566 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01417 | 0.01417 | 0.01417 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005853 | | | 3.92 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324 ave 6324 max 6324 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: 128168 ave 128168 max 128168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128168 Ave neighs/atom = 131.86 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 9 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3260.3527 0 -3260.3527 -366.12754 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344 ave 6344 max 6344 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: 128240 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 131.934 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) = 5.128 | 5.128 | 5.128 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 -3260.3527 -3260.3527 31.40735 125.94166 4.0333894 -366.12754 -366.12754 -281.69263 -683.57437 -133.11561 2.5937371 200.54605 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344 ave 6344 max 6344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64120 ave 64120 max 64120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 131.934 Neighbor list builds = 0 Dangerous builds = 0 972 -3260.35269098969 eV 2.59373713531832 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00