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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -67.3956 0) to (38.9089 67.3956 6.1014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74065 5.15568 6.1014 Created 1466 atoms create_atoms CPU = 0.000830889 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74065 5.15568 6.1014 Created 1466 atoms create_atoms CPU = 0.000710011 secs 1466 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 23 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2902 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 16.09 | 16.09 | 16.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12155.045 0 -12155.045 3091.118 86 0 -12252.224 0 -12252.224 -11224.32 Loop time of 6.50407 on 1 procs for 86 steps with 2902 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12155.0446731 -12252.2128372 -12252.2239497 Force two-norm initial, final = 65.5621 0.474835 Force max component initial, final = 13.3661 0.0415374 Final line search alpha, max atom move = 0.804963 0.0334361 Iterations, force evaluations = 86 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3878 | 6.3878 | 6.3878 | 0.0 | 98.21 Neigh | 0.080037 | 0.080037 | 0.080037 | 0.0 | 1.23 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01193 | | | 0.18 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22822 ave 22822 max 22822 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: 1.80023e+06 ave 1.80023e+06 max 1.80023e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1800232 Ave neighs/atom = 620.342 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.09 | 16.09 | 16.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -12252.224 0 -12252.224 -11224.32 31999.227 89 0 -12252.374 0 -12252.374 -7136.1492 31927.386 Loop time of 0.256998 on 1 procs for 3 steps with 2902 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12252.2239497 -12252.3726747 -12252.3742147 Force two-norm initial, final = 152.45 0.514387 Force max component initial, final = 143.936 0.0410574 Final line search alpha, max atom move = 6.91726e-05 2.84005e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25408 | 0.25408 | 0.25408 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002141 | | | 0.83 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22844 ave 22844 max 22844 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: 1.80067e+06 ave 1.80067e+06 max 1.80067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1800668 Ave neighs/atom = 620.492 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 15.6 | 15.6 | 15.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12252.374 0 -12252.374 -7136.1492 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2902 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 | | 2.146e-06 | | |100.00 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22855 ave 22855 max 22855 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: 1.80213e+06 ave 1.80213e+06 max 1.80213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1802128 Ave neighs/atom = 620.995 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) = 15.6 | 15.6 | 15.6 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 -12252.374 -12252.374 38.831184 134.79128 6.0998748 -7136.1492 -7136.1492 0.17061342 -21406.814 -1.8041408 2.2568479 1119.3405 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22855 ave 22855 max 22855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 901064 ave 901064 max 901064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.80213e+06 ave 1.80213e+06 max 1.80213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1802128 Ave neighs/atom = 620.995 Neighbor list builds = 0 Dangerous builds = 0 2902 -12252.3742147225 eV 2.25684786180157 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07