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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -77.0039 0) to (44.4559 77.0039 6.97124) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.55906 5.8907 6.97124 Created 1465 atoms create_atoms CPU = 0.000823975 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.55906 5.8907 6.97124 Created 1465 atoms create_atoms CPU = 0.000700951 secs 1465 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 11 37 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2896 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.603 | 6.603 | 6.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7625.9076 0 -7625.9076 -1765.6864 55 0 -7646.0603 0 -7646.0603 -4881.5457 Loop time of 0.899802 on 1 procs for 55 steps with 2896 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 = -7625.90756406 -7646.05426859 -7646.06034842 Force two-norm initial, final = 15.201 0.204209 Force max component initial, final = 3.73522 0.0541054 Final line search alpha, max atom move = 1 0.0541054 Iterations, force evaluations = 55 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86361 | 0.86361 | 0.86361 | 0.0 | 95.98 Neigh | 0.021488 | 0.021488 | 0.021488 | 0.0 | 2.39 Comm | 0.0082712 | 0.0082712 | 0.0082712 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006434 | | | 0.72 Nlocal: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11798 ave 11798 max 11798 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: 404808 ave 404808 max 404808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404808 Ave neighs/atom = 139.782 Neighbor list builds = 2 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.603 | 6.603 | 6.603 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -7646.0603 0 -7646.0603 -4881.5457 47728.895 59 0 -7646.3755 0 -7646.3755 -1066.6179 47496.756 Loop time of 0.0767801 on 1 procs for 4 steps with 2896 atoms 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7646.06034842 -7646.37533198 -7646.37550869 Force two-norm initial, final = 181.613 0.238231 Force max component initial, final = 133.208 0.0780572 Final line search alpha, max atom move = 0.00053209 4.15335e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074425 | 0.074425 | 0.074425 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001836 | | | 2.39 Nlocal: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11814 ave 11814 max 11814 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: 404794 ave 404794 max 404794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404794 Ave neighs/atom = 139.777 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.741 | 6.741 | 6.741 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7646.3755 0 -7646.3755 -1066.6179 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2896 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: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11814 ave 11814 max 11814 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: 405000 ave 405000 max 405000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405000 Ave neighs/atom = 139.848 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) = 6.741 | 6.741 | 6.741 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 -7646.3755 -7646.3755 44.358243 154.0077 6.9525988 -1066.6179 -1066.6179 -2.6272703 -3195.6763 -1.5501119 2.5799987 1281.8197 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2896 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: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11814 ave 11814 max 11814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202500 ave 202500 max 202500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405000 ave 405000 max 405000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405000 Ave neighs/atom = 139.848 Neighbor list builds = 0 Dangerous builds = 0 2896 -7557.36908273303 eV 2.57999872570759 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01