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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -29.2355 0) to (25.3162 29.2355 4.96492) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54394 4.49734 4.96492 Created 315 atoms create_atoms CPU = 0.00028801 secs 315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54394 4.49734 4.96492 Created 316 atoms create_atoms CPU = 0.000180006 secs 316 atoms in group lower Displacing atoms ... 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 16 2 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 622 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -829.91843 0 -829.91843 2217114.4 71 0 -2643.4242 0 -2643.4242 607.57199 Loop time of 0.235601 on 1 procs for 71 steps with 622 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.918433997 -2643.42161422 -2643.42423322 Force two-norm initial, final = 6547.83 0.219249 Force max component initial, final = 1637.36 0.0537015 Final line search alpha, max atom move = 1 0.0537015 Iterations, force evaluations = 71 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22733 | 0.22733 | 0.22733 | 0.0 | 96.49 Neigh | 0.003026 | 0.003026 | 0.003026 | 0.0 | 1.28 Comm | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001975 | | | 0.84 Nlocal: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4576 ave 4576 max 4576 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: 103034 ave 103034 max 103034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103034 Ave neighs/atom = 165.65 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -2643.4242 0 -2643.4242 607.57199 7349.4194 72 0 -2643.426 0 -2643.426 1153.5312 7347.1255 Loop time of 0.00485706 on 1 procs for 1 steps with 622 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2643.42423322 -2643.42423322 -2643.42601919 Force two-norm initial, final = 6.21026 1.68749 Force max component initial, final = 5.73848 1.54667 Final line search alpha, max atom move = 0.000174262 0.000269525 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0046492 | 0.0046492 | 0.0046492 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001447 | | | 2.98 Nlocal: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4550 ave 4550 max 4550 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: 103212 ave 103212 max 103212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103212 Ave neighs/atom = 165.936 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2643.426 0 -2643.426 1153.5312 Loop time of 9.53674e-07 on 1 procs for 0 steps with 622 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: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4550 ave 4550 max 4550 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: 103220 ave 103220 max 103220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103220 Ave neighs/atom = 165.949 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) = 5.044 | 5.044 | 5.044 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 -2643.426 -2643.426 25.30281 58.471091 4.966009 1153.5312 1153.5312 138.93154 2984.3091 337.35286 2.3275866 598.96315 Loop time of 2.14577e-06 on 1 procs for 0 steps with 622 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 | | 2.146e-06 | | |100.00 Nlocal: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4550 ave 4550 max 4550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51610 ave 51610 max 51610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103220 ave 103220 max 103220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103220 Ave neighs/atom = 165.949 Neighbor list builds = 0 Dangerous builds = 0 622 -2643.42601918898 eV 2.32758656400244 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00