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 = 2.86 2.86 2.86 Created orthogonal box = (0 -45.0422 0) to (27.5808 45.0422 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44852 4.35864 4.67036 Created 745 atoms create_atoms CPU = 0.000430107 secs 745 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44852 4.35864 4.67036 Created 745 atoms create_atoms CPU = 0.000283003 secs 745 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 26 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1483 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6123.0485 0 -6123.0485 50169.694 182 0 -6459.3958 0 -6459.3958 31186.382 Loop time of 1.47444 on 1 procs for 182 steps with 1483 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 = -6123.0485315 -6459.38973893 -6459.39575392 Force two-norm initial, final = 218.127 0.381945 Force max component initial, final = 42.2826 0.140928 Final line search alpha, max atom move = 0.620162 0.0873982 Iterations, force evaluations = 182 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4297 | 1.4297 | 1.4297 | 0.0 | 96.97 Neigh | 0.017523 | 0.017523 | 0.017523 | 0.0 | 1.19 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01118 | | | 0.76 Nlocal: 1483 ave 1483 max 1483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6559 ave 6559 max 6559 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: 197784 ave 197784 max 197784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197784 Ave neighs/atom = 133.367 Neighbor list builds = 3 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 : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182 0 -6459.3958 0 -6459.3958 31186.382 17405.964 198 0 -6466.121 0 -6466.121 -17294.582 17767.863 Loop time of 0.0871871 on 1 procs for 16 steps with 1483 atoms 103.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6459.39575392 -6466.11732113 -6466.12095185 Force two-norm initial, final = 891.772 7.56958 Force max component initial, final = 725.351 4.70526 Final line search alpha, max atom move = 0.00010253 0.00048243 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083536 | 0.083536 | 0.083536 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002919 | | | 3.35 Nlocal: 1483 ave 1483 max 1483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6563 ave 6563 max 6563 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: 197766 ave 197766 max 197766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197766 Ave neighs/atom = 133.355 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.268 | 5.268 | 5.268 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6466.121 0 -6466.121 -17294.582 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1483 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: 1483 ave 1483 max 1483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6402 ave 6402 max 6402 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: 193450 ave 193450 max 193450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193450 Ave neighs/atom = 130.445 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) = 5.268 | 5.268 | 5.268 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 -6466.121 -6466.121 27.730252 90.084333 7.1126611 -17294.582 -17294.582 426.58506 -52531.296 220.96576 2.3378868 9807.8475 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1483 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: 1483 ave 1483 max 1483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6402 ave 6402 max 6402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96725 ave 96725 max 96725 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193450 ave 193450 max 193450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193450 Ave neighs/atom = 130.445 Neighbor list builds = 0 Dangerous builds = 0 1483 -6466.12095184923 eV 2.33788681892588 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01