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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -36.4658 0) to (9.11574 36.4658 2.88265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6463 3.6463 2.88265 Created 82 atoms create_atoms CPU = 0.000173092 secs 82 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6463 3.6463 2.88265 Created 82 atoms create_atoms CPU = 3.38554e-05 secs 82 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 3 17 1 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 160 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -566.32564 0 -566.32564 76915.738 124 0 -616.37767 0 -616.37767 10850.922 Loop time of 0.171922 on 1 procs for 124 steps with 160 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -566.325639958 -616.377097767 -616.377673827 Force two-norm initial, final = 68.8529 0.10258 Force max component initial, final = 21.6071 0.0186608 Final line search alpha, max atom move = 1 0.0186608 Iterations, force evaluations = 124 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1652 | 0.1652 | 0.1652 | 0.0 | 96.09 Neigh | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.52 Comm | 0.0044961 | 0.0044961 | 0.0044961 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001336 | | | 0.78 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3865 ave 3865 max 3865 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: 38972 ave 38972 max 38972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38972 Ave neighs/atom = 243.575 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.433 | 4.433 | 4.433 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -616.37767 0 -616.37767 10850.922 1916.4619 181 0 -616.97858 0 -616.97858 13917.13 1912.5039 Loop time of 0.047313 on 1 procs for 57 steps with 160 atoms 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -616.377673827 -616.978194394 -616.97857933 Force two-norm initial, final = 26.1146 1.11502 Force max component initial, final = 23.3254 0.91301 Final line search alpha, max atom move = 0.000773428 0.000706147 Iterations, force evaluations = 57 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043326 | 0.043326 | 0.043326 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002882 | | | 6.09 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3858 ave 3858 max 3858 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: 38952 ave 38952 max 38952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38952 Ave neighs/atom = 243.45 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 3 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.571 | 4.571 | 4.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -616.97858 0 -616.97858 13917.13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3858 ave 3858 max 3858 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: 37416 ave 37416 max 37416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37416 Ave neighs/atom = 233.85 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) = 4.571 | 4.571 | 4.571 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 -616.97858 -616.97858 9.3764123 72.931689 2.7967223 13917.13 13917.13 786.73446 40796.836 167.82047 2.4019481 217.78523 Loop time of 1.90735e-06 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3858 ave 3858 max 3858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18708 ave 18708 max 18708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37416 ave 37416 max 37416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37416 Ave neighs/atom = 233.85 Neighbor list builds = 0 Dangerous builds = 0 160 -616.978579329728 eV 2.40194805868027 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00