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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -40.797 0) to (6.24519 40.797 8.83204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24519 5.09918 5.88802 Created 198 atoms create_atoms CPU = 0.000251055 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24519 5.09918 5.88802 Created 198 atoms create_atoms CPU = 0.000119209 secs 198 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 = 2 22 3 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 16 atoms, new total = 380 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 = 2 22 3 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) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1301.7315 0 -1301.7315 610399.15 215 0 -1600.32 0 -1600.32 -4138.586 Loop time of 0.576412 on 1 procs for 215 steps with 380 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1301.73151235 -1600.31864076 -1600.32002787 Force two-norm initial, final = 1442.06 0.166487 Force max component initial, final = 264.255 0.0578812 Final line search alpha, max atom move = 1 0.0578812 Iterations, force evaluations = 215 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55064 | 0.55064 | 0.55064 | 0.0 | 95.53 Neigh | 0.012177 | 0.012177 | 0.012177 | 0.0 | 2.11 Comm | 0.0092275 | 0.0092275 | 0.0092275 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004368 | | | 0.76 Nlocal: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3871 ave 3871 max 3871 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: 60762 ave 60762 max 60762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60762 Ave neighs/atom = 159.9 Neighbor list builds = 7 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 : 215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.536 | 4.536 | 4.536 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215 0 -1600.32 0 -1600.32 -4138.586 4500.5462 232 0 -1601.3169 0 -1601.3169 -3964.541 4498.4312 Loop time of 0.0328112 on 1 procs for 17 steps with 380 atoms 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1600.32002787 -1601.31668593 -1601.31687702 Force two-norm initial, final = 87.9192 1.44802 Force max component initial, final = 63.7292 0.874562 Final line search alpha, max atom move = 0.00146099 0.00127772 Iterations, force evaluations = 17 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030951 | 0.030951 | 0.030951 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00142 | | | 4.33 Nlocal: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3890 ave 3890 max 3890 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: 60788 ave 60788 max 60788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60788 Ave neighs/atom = 159.968 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 = 2 22 3 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) = 4.673 | 4.673 | 4.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1601.3169 0 -1601.3169 -3964.541 Loop time of 9.53674e-07 on 1 procs for 0 steps with 380 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: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3887 ave 3887 max 3887 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: 60886 ave 60886 max 60886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60886 Ave neighs/atom = 160.226 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) = 4.673 | 4.673 | 4.673 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 -1601.3169 -1601.3169 6.3410512 81.594065 8.6944328 -3964.541 -3964.541 -280.80546 -11306.184 -306.63389 2.3385079 1157.2771 Loop time of 1.19209e-06 on 1 procs for 0 steps with 380 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: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3887 ave 3887 max 3887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30443 ave 30443 max 30443 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60886 ave 60886 max 60886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60886 Ave neighs/atom = 160.226 Neighbor list builds = 0 Dangerous builds = 0 380 -1601.3168770167 eV 2.33850794593366 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00