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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -49.8935 0) to (61.1017 49.8935 10.1136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.85907 6.15074 6.74242 Created 1756 atoms create_atoms CPU = 0.000568151 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.85907 6.15074 6.74242 Created 1756 atoms create_atoms CPU = 0.000392914 secs 1756 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 14 22 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 3492 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.39 | 7.39 | 7.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12845.97 0 -12845.97 3439.3223 35 0 -12943.955 0 -12943.955 -1475.1518 Loop time of 1.21573 on 1 procs for 35 steps with 3492 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12845.9701015 -12943.9447251 -12943.9553929 Force two-norm initial, final = 59.7867 0.247342 Force max component initial, final = 7.23926 0.036536 Final line search alpha, max atom move = 1 0.036536 Iterations, force evaluations = 35 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1726 | 1.1726 | 1.1726 | 0.0 | 96.45 Neigh | 0.034619 | 0.034619 | 0.034619 | 0.0 | 2.85 Comm | 0.0041122 | 0.0041122 | 0.0041122 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00442 | | | 0.36 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11386 ave 11386 max 11386 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: 624890 ave 624890 max 624890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624890 Ave neighs/atom = 178.949 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -12943.955 0 -12943.955 -1475.1518 61664.347 37 0 -12943.998 0 -12943.998 -29.176031 61576.719 Loop time of 0.100287 on 1 procs for 2 steps with 3492 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 = -12943.9553929 -12943.9976253 -12943.9976286 Force two-norm initial, final = 84.4977 0.615666 Force max component initial, final = 59.892 0.430763 Final line search alpha, max atom move = 0.00657176 0.00283087 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098944 | 0.098944 | 0.098944 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001039 | | | 1.04 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11391 ave 11391 max 11391 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: 625220 ave 625220 max 625220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625220 Ave neighs/atom = 179.044 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.529 | 7.529 | 7.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12943.998 0 -12943.998 -29.176031 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11397 ave 11397 max 11397 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: 626406 ave 626406 max 626406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626406 Ave neighs/atom = 179.383 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) = 7.529 | 7.529 | 7.529 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 -12943.998 -12943.998 61.058046 99.786945 10.10648 -29.176031 -29.176031 11.200092 -108.03365 9.3054691 2.6539466 2000.5163 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11397 ave 11397 max 11397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313203 ave 313203 max 313203 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626406 ave 626406 max 626406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626406 Ave neighs/atom = 179.383 Neighbor list builds = 0 Dangerous builds = 0 3492 -12943.9976285666 eV 2.65394664779867 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01