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 = 3.615 3.615 3.615 Created orthogonal box = (0 -59.1837 0) to (41.8467 59.1837 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24577 5.74135 5.11238 Created 1080 atoms create_atoms CPU = 0.000786781 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24577 5.74135 5.11238 Created 1080 atoms create_atoms CPU = 0.000641108 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 11 30 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 7.99501 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 6.058 | 6.058 | 6.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7443.5747 0 -7443.5747 25517.602 51 0 -7574.7223 0 -7574.7223 2437.225 Loop time of 0.735242 on 1 procs for 51 steps with 2144 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7443.57473961 -7574.71577165 -7574.72227403 Force two-norm initial, final = 117.946 0.243313 Force max component initial, final = 14.7516 0.0169417 Final line search alpha, max atom move = 1 0.0169417 Iterations, force evaluations = 51 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70338 | 0.70338 | 0.70338 | 0.0 | 95.67 Neigh | 0.020756 | 0.020756 | 0.020756 | 0.0 | 2.82 Comm | 0.0067399 | 0.0067399 | 0.0067399 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004362 | | | 0.59 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11368 ave 11368 max 11368 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: 378832 ave 378832 max 378832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378832 Ave neighs/atom = 176.694 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.058 | 6.058 | 6.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -7574.7223 0 -7574.7223 2437.225 25323.062 54 0 -7574.7892 0 -7574.7892 574.35923 25356.941 Loop time of 0.0478981 on 1 procs for 3 steps with 2144 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7574.72227403 -7574.78756673 -7574.78920182 Force two-norm initial, final = 67.7843 0.837127 Force max component initial, final = 67.693 0.799032 Final line search alpha, max atom move = 8.30766e-05 6.63809e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046454 | 0.046454 | 0.046454 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001105 | | | 2.31 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11368 ave 11368 max 11368 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: 378720 ave 378720 max 378720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378720 Ave neighs/atom = 176.642 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 6.196 | 6.196 | 6.196 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7574.7892 0 -7574.7892 574.35923 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: 11368 ave 11368 max 11368 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: 378432 ave 378432 max 378432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378432 Ave neighs/atom = 176.507 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) = 6.196 | 6.196 | 6.196 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 -7574.7892 -7574.7892 41.929918 118.36743 5.1090555 574.35923 574.35923 50.58724 1675.4223 -2.9318601 2.3883201 1074.3232 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11368 ave 11368 max 11368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189216 ave 189216 max 189216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378432 ave 378432 max 378432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378432 Ave neighs/atom = 176.507 Neighbor list builds = 0 Dangerous builds = 0 2144 -7574.78877102075 eV 2.38832007109263 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00