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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -43.8327 0) to (35.7863 43.8327 8.8548) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11232 5.06867 5.9032 Created 1182 atoms create_atoms CPU = 0.000488997 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11232 5.06867 5.9032 Created 1182 atoms create_atoms CPU = 0.000386 secs 1182 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 23 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 2320 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.422 | 6.422 | 6.422 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8140.4034 0 -8140.4034 -83.363195 54 0 -8179.7843 0 -8179.7843 -6782.3618 Loop time of 0.676312 on 1 procs for 54 steps with 2320 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8140.40340963 -8179.7774224 -8179.78427883 Force two-norm initial, final = 34.7626 0.26005 Force max component initial, final = 5.01752 0.0303899 Final line search alpha, max atom move = 1 0.0303899 Iterations, force evaluations = 54 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65868 | 0.65868 | 0.65868 | 0.0 | 97.39 Neigh | 0.0078759 | 0.0078759 | 0.0078759 | 0.0 | 1.16 Comm | 0.0050409 | 0.0050409 | 0.0050409 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004714 | | | 0.70 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8393 ave 8393 max 8393 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: 394644 ave 394644 max 394644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394644 Ave neighs/atom = 170.105 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.422 | 6.422 | 6.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -8179.7843 0 -8179.7843 -6782.3618 27779.426 58 0 -8180.0793 0 -8180.0793 -458.06617 27652.86 Loop time of 0.061861 on 1 procs for 4 steps with 2320 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8179.78427883 -8180.07907252 -8180.07929205 Force two-norm initial, final = 175.1 0.33443 Force max component initial, final = 134.74 0.090247 Final line search alpha, max atom move = 0.000452018 4.07933e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060087 | 0.060087 | 0.060087 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001436 | | | 2.32 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8372 ave 8372 max 8372 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: 396082 ave 396082 max 396082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396082 Ave neighs/atom = 170.725 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.56 | 6.56 | 6.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8180.0793 0 -8180.0793 -458.06617 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8372 ave 8372 max 8372 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: 397150 ave 397150 max 397150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397150 Ave neighs/atom = 171.185 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) = 6.56 | 6.56 | 6.56 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 -8180.0793 -8180.0793 35.717956 87.665326 8.8313196 -458.06617 -458.06617 -5.2188307 -1366.7943 -2.1853589 2.3264053 1420.8533 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8372 ave 8372 max 8372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198575 ave 198575 max 198575 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 397150 ave 397150 max 397150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397150 Ave neighs/atom = 171.185 Neighbor list builds = 0 Dangerous builds = 0 2320 -8180.07929204843 eV 2.32640525171001 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00