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 -36.4537 0) to (25.7746 36.4537 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.77308 4.95011 4.05009 Created 326 atoms create_atoms CPU = 0.000363827 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.77308 4.95011 4.05009 Created 326 atoms create_atoms CPU = 0.000224113 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 13 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 13 atoms, new total = 639 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 = 5 13 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) = 5.805 | 5.805 | 5.805 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2575.7512 0 -2575.7512 14852.544 182 0 -2650.801 0 -2650.801 -14067.236 Loop time of 3.25144 on 1 procs for 182 steps with 639 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2575.75124819 -2650.79838398 -2650.80101052 Force two-norm initial, final = 120.957 0.230973 Force max component initial, final = 46.8486 0.0528797 Final line search alpha, max atom move = 0.949793 0.0502248 Iterations, force evaluations = 182 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1843 | 3.1843 | 3.1843 | 0.0 | 97.93 Neigh | 0.036349 | 0.036349 | 0.036349 | 0.0 | 1.12 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007505 | | | 0.23 Nlocal: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10799 ave 10799 max 10799 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: 380646 ave 380646 max 380646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380646 Ave neighs/atom = 595.69 Neighbor list builds = 5 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 : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.805 | 5.805 | 5.805 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182 0 -2650.801 0 -2650.801 -14067.236 7610.7815 197 0 -2652.6909 0 -2652.6909 -9434.5997 7585.9735 Loop time of 0.157285 on 1 procs for 15 steps with 639 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2650.80101052 -2652.68995777 -2652.69088887 Force two-norm initial, final = 206.39 2.16914 Force max component initial, final = 173.22 0.932172 Final line search alpha, max atom move = 0.000339793 0.000316745 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15363 | 0.15363 | 0.15363 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002705 | | | 1.72 Nlocal: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10799 ave 10799 max 10799 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: 380344 ave 380344 max 380344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380344 Ave neighs/atom = 595.218 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 = 5 13 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) = 5.944 | 5.944 | 5.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2652.6909 0 -2652.6909 -9434.5997 Loop time of 1.19209e-06 on 1 procs for 0 steps with 639 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: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10883 ave 10883 max 10883 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: 381806 ave 381806 max 381806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381806 Ave neighs/atom = 597.505 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) = 5.944 | 5.944 | 5.944 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 -2652.6909 -2652.6909 25.407548 72.907409 4.0952169 -9434.5997 -9434.5997 77.369325 -28182.098 -199.0705 2.3110047 2079.722 Loop time of 1.19209e-06 on 1 procs for 0 steps with 639 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: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10883 ave 10883 max 10883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190903 ave 190903 max 190903 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381806 ave 381806 max 381806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381806 Ave neighs/atom = 597.505 Neighbor list builds = 0 Dangerous builds = 0 639 -2652.69088886636 eV 2.311004689133 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03