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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -39.9811 0) to (28.2687 39.9811 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23494 5.4291 4.44199 Created 326 atoms create_atoms CPU = 0.000355959 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23494 5.4291 4.44199 Created 326 atoms create_atoms CPU = 0.000215054 secs 326 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 14 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 646 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.371 | 5.371 | 5.371 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4114.3663 0 -4114.3663 73066.294 53 0 -4327.0925 0 -4327.0925 6863.8786 Loop time of 0.661268 on 1 procs for 53 steps with 646 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4114.36629964 -4327.08833846 -4327.09254614 Force two-norm initial, final = 348.221 0.347935 Force max component initial, final = 136.198 0.0460121 Final line search alpha, max atom move = 0.450923 0.0207479 Iterations, force evaluations = 53 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64895 | 0.64895 | 0.64895 | 0.0 | 98.14 Neigh | 0.0049961 | 0.0049961 | 0.0049961 | 0.0 | 0.76 Comm | 0.005295 | 0.005295 | 0.005295 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002023 | | | 0.31 Nlocal: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9199 ave 9199 max 9199 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: 264212 ave 264212 max 264212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264212 Ave neighs/atom = 408.997 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -4327.0925 0 -4327.0925 6863.8786 10040.781 56 0 -4327.1959 0 -4327.1959 -474.57892 10066.376 Loop time of 0.0409439 on 1 procs for 3 steps with 646 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4327.09254614 -4327.19430045 -4327.19592822 Force two-norm initial, final = 96.0761 1.4286 Force max component initial, final = 87.9279 1.20301 Final line search alpha, max atom move = 0.000116443 0.000140083 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039954 | 0.039954 | 0.039954 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007126 | | | 1.74 Nlocal: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9195 ave 9195 max 9195 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: 264160 ave 264160 max 264160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264160 Ave neighs/atom = 408.916 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4327.1959 0 -4327.1959 -474.57892 Loop time of 1.90735e-06 on 1 procs for 0 steps with 646 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: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 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: 263984 ave 263984 max 263984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263984 Ave neighs/atom = 408.644 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) = 5.511 | 5.511 | 5.511 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 -4327.1959 -4327.1959 28.32953 79.962142 4.4437476 -474.57892 -474.57892 191.88527 -1714.5247 98.902689 2.538174 783.67899 Loop time of 9.53674e-07 on 1 procs for 0 steps with 646 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: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9181 ave 9181 max 9181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131992 ave 131992 max 131992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263984 ave 263984 max 263984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263984 Ave neighs/atom = 408.644 Neighbor list builds = 0 Dangerous builds = 0 646 -4327.19592821989 eV 2.53817403532176 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00