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 = 4.05 4.05 4.05 Created orthogonal box = (0 -66.3054 0) to (46.8821 66.3054 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.99733 6.43222 5.72756 Created 1080 atoms create_atoms CPU = 0.000530958 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.99733 6.43222 5.72756 Created 1080 atoms create_atoms CPU = 0.000449896 secs 1080 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 11 31 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.059 | 6.059 | 6.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7123.1209 0 -7123.1209 -284.63824 38 0 -7138.686 0 -7138.686 -2887.9397 Loop time of 0.612622 on 1 procs for 38 steps with 2128 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7123.12092354 -7138.67936411 -7138.68596895 Force two-norm initial, final = 12.7816 0.180994 Force max component initial, final = 1.85179 0.0138036 Final line search alpha, max atom move = 1 0.0138036 Iterations, force evaluations = 38 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60382 | 0.60382 | 0.60382 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053995 | 0.0053995 | 0.0053995 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003402 | | | 0.56 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11876 ave 11876 max 11876 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: 370592 ave 370592 max 370592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370592 Ave neighs/atom = 174.15 Neighbor list builds = 0 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -7138.686 0 -7138.686 -2887.9397 35608.707 40 0 -7138.7546 0 -7138.7546 -822.29293 35514.965 Loop time of 0.031693 on 1 procs for 2 steps with 2128 atoms 126.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7138.68596895 -7138.74958845 -7138.75463529 Force two-norm initial, final = 73.4882 1.5314 Force max component initial, final = 53.961 1.15829 Final line search alpha, max atom move = 6.41198e-05 7.42692e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030676 | 0.030676 | 0.030676 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007708 | | | 2.43 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11882 ave 11882 max 11882 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: 370080 ave 370080 max 370080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370080 Ave neighs/atom = 173.91 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.197 | 6.197 | 6.197 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7138.7546 0 -7138.7546 -822.29293 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11882 ave 11882 max 11882 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: 370176 ave 370176 max 370176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370176 Ave neighs/atom = 173.955 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) = 6.197 | 6.197 | 6.197 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 -7138.7546 -7138.7546 46.816703 132.6108 5.7204697 -822.29293 -822.29293 -44.332405 -2474.7351 52.188757 2.6721799 900.13642 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11882 ave 11882 max 11882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185088 ave 185088 max 185088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370176 ave 370176 max 370176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370176 Ave neighs/atom = 173.955 Neighbor list builds = 0 Dangerous builds = 0 2128 -7008.4492831457 eV 2.67217986878815 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00