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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -60.7525 0) to (60.7484 60.7525 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.30077 4.30077 4.04093 Created 906 atoms create_atoms CPU = 0.000221014 secs 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.30077 4.30077 4.04093 Created 906 atoms create_atoms CPU = 0.000113964 secs 906 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 13 25 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1784 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 10.28 | 10.28 | 10.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6937.5485 0 -6937.5485 -1198.6942 283 0 -6953.4503 0 -6953.4503 -6912.0126 Loop time of 6.38397 on 1 procs for 283 steps with 1784 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6937.54850433 -6953.45034572 -6953.45034572 Force two-norm initial, final = 12.2369 1.74386e-06 Force max component initial, final = 3.09253 2.17236e-07 Final line search alpha, max atom move = 1 2.17236e-07 Iterations, force evaluations = 283 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2945 | 6.2945 | 6.2945 | 0.0 | 98.60 Neigh | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.33 Comm | 0.046356 | 0.046356 | 0.046356 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02183 | | | 0.34 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14743 ave 14743 max 14743 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: 436556 ave 436556 max 436556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436556 Ave neighs/atom = 244.706 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 : 283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 283 0 -6953.4503 0 -6953.4503 -6912.0126 29827.041 1283 0 -6953.7009 0 -6953.7009 -2517.3636 29664.944 Loop time of 24.4805 on 1 procs for 1000 steps with 1784 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6953.45034572 -6953.70092796 -6953.70092796 Force two-norm initial, final = 129.707 0.0117169 Force max component initial, final = 91.9715 0.00970763 Final line search alpha, max atom move = 0.189522 0.00183981 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.826 | 23.826 | 23.826 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.64 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4987 | | | 2.04 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 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: 437032 ave 437032 max 437032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437032 Ave neighs/atom = 244.973 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 9.79 | 9.79 | 9.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6953.7009 0 -6953.7009 -2517.3636 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 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: 437920 ave 437920 max 437920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437920 Ave neighs/atom = 245.471 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) = 9.79 | 9.79 | 9.79 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 -6953.7009 -6953.7009 60.582351 121.50497 4.0299843 -2517.3636 -2517.3636 0.024794809 -7552.6386 0.52288064 2.6219754 243.13144 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218960 ave 218960 max 218960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437920 ave 437920 max 437920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437920 Ave neighs/atom = 245.471 Neighbor list builds = 0 Dangerous builds = 0 1784 -6953.70092796205 eV 2.62197537578079 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31