LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -45.2844 0) to (45.2804 45.2844 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70916 4.70916 4.05 Created 501 atoms create_atoms CPU = 0.000211954 secs 501 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70916 4.70916 4.05 Created 501 atoms create_atoms CPU = 7.58171e-05 secs 501 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 21 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 983 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 21 1 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) = 5.01 | 5.01 | 5.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3284.4664 0 -3284.4664 -3609.5995 244 0 -3291.4969 0 -3291.4969 -7281.7044 Loop time of 1.86703 on 1 procs for 244 steps with 983 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 = -3284.46642105 -3291.4969076 -3291.4969076 Force two-norm initial, final = 7.28384 1.71073e-06 Force max component initial, final = 1.73021 1.84193e-07 Final line search alpha, max atom move = 1 1.84193e-07 Iterations, force evaluations = 244 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8293 | 1.8293 | 1.8293 | 0.0 | 97.98 Neigh | 0.0085838 | 0.0085838 | 0.0085838 | 0.0 | 0.46 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01058 | | | 0.57 Nlocal: 983 ave 983 max 983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 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: 169732 ave 169732 max 169732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169732 Ave neighs/atom = 172.667 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 : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.011 | 5.011 | 5.011 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244 0 -3291.4969 0 -3291.4969 -7281.7044 16609.01 1244 0 -3291.7872 0 -3291.7872 -1162.5585 16479.056 Loop time of 7.91431 on 1 procs for 1000 steps with 983 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3291.4969076 -3291.78716714 -3291.78716714 Force two-norm initial, final = 101.309 0.00240352 Force max component initial, final = 78.247 0.00166792 Final line search alpha, max atom move = 0.25154 0.000419549 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5987 | 7.5987 | 7.5987 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071692 | 0.071692 | 0.071692 | 0.0 | 0.91 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2439 | | | 3.08 Nlocal: 983 ave 983 max 983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 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: 169754 ave 169754 max 169754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169754 Ave neighs/atom = 172.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 21 1 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) = 5.149 | 5.149 | 5.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3291.7872 0 -3291.7872 -1162.5585 Loop time of 9.53674e-07 on 1 procs for 0 steps with 983 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: 983 ave 983 max 983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 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: 169888 ave 169888 max 169888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169888 Ave neighs/atom = 172.826 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.149 | 5.149 | 5.149 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 -3291.7872 -3291.7872 45.161086 90.568841 4.0289246 -1162.5585 -1162.5585 -0.16173678 -3487.4533 -0.060381713 2.5552885 813.54105 Loop time of 1.19209e-06 on 1 procs for 0 steps with 983 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: 983 ave 983 max 983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84944 ave 84944 max 84944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169888 ave 169888 max 169888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169888 Ave neighs/atom = 172.826 Neighbor list builds = 0 Dangerous builds = 0 983 -3231.59442223996 eV 2.55528852502719 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09