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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -43.246 0) to (30.5775 43.246 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.82803 4.17259 4.05009 Created 458 atoms create_atoms CPU = 0.00026989 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.82803 4.17259 4.05009 Created 458 atoms create_atoms CPU = 0.000161171 secs 458 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 15 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 916 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.65 | 6.65 | 6.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3578.0409 0 -3578.0409 63900.021 40 0 -3801.7916 0 -3801.7916 14920.987 Loop time of 1.00939 on 1 procs for 40 steps with 916 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3578.0409123 -3801.78821386 -3801.79162195 Force two-norm initial, final = 184.153 0.294882 Force max component initial, final = 33.2992 0.0440958 Final line search alpha, max atom move = 1 0.0440958 Iterations, force evaluations = 40 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98875 | 0.98875 | 0.98875 | 0.0 | 97.96 Neigh | 0.011843 | 0.011843 | 0.011843 | 0.0 | 1.17 Comm | 0.0066047 | 0.0066047 | 0.0066047 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002192 | | | 0.22 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13637 ave 13637 max 13637 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: 559024 ave 559024 max 559024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559024 Ave neighs/atom = 610.288 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.65 | 6.65 | 6.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -3801.7916 0 -3801.7916 14920.987 10711.338 52 0 -3803.3064 0 -3803.3064 -6827.8462 10846.308 Loop time of 0.193972 on 1 procs for 12 steps with 916 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3801.79162195 -3803.30334228 -3803.30638413 Force two-norm initial, final = 266.689 0.934216 Force max component initial, final = 260.884 0.629174 Final line search alpha, max atom move = 9.24461e-05 5.81646e-05 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18988 | 0.18988 | 0.18988 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003001 | | | 1.55 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13643 ave 13643 max 13643 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: 559292 ave 559292 max 559292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559292 Ave neighs/atom = 610.581 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.787 | 6.787 | 6.787 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3803.3064 0 -3803.3064 -6827.8462 Loop time of 1.19209e-06 on 1 procs for 0 steps with 916 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 | | 1.192e-06 | | |100.00 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13553 ave 13553 max 13553 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: 555616 ave 555616 max 555616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555616 Ave neighs/atom = 606.568 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) = 6.787 | 6.787 | 6.787 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 -3803.3064 -3803.3064 30.610126 86.492056 4.0967608 -6827.8462 -6827.8462 -93.038282 -20357.295 -33.205653 2.2691784 860.50382 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13553 ave 13553 max 13553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277808 ave 277808 max 277808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555616 ave 555616 max 555616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555616 Ave neighs/atom = 606.568 Neighbor list builds = 0 Dangerous builds = 0 916 -3803.3063841314 eV 2.26917844990156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01