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 = 3.615 3.615 3.615 Created orthogonal box = (0 -47.2759 0) to (22.2844 47.2759 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69144 5.80537 5.11238 Created 459 atoms create_atoms CPU = 0.000242949 secs 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69144 5.80537 5.11238 Created 459 atoms create_atoms CPU = 0.000156879 secs 459 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 6 25 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 904 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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 -3172.2377 0 -3172.2377 4202.4548 71 0 -3188.1666 0 -3188.1666 -5207.9636 Loop time of 0.379346 on 1 procs for 71 steps with 904 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3172.23768368 -3188.16356596 -3188.16662467 Force two-norm initial, final = 22.4742 0.16228 Force max component initial, final = 3.81757 0.0166911 Final line search alpha, max atom move = 1 0.0166911 Iterations, force evaluations = 71 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36588 | 0.36588 | 0.36588 | 0.0 | 96.45 Neigh | 0.0045452 | 0.0045452 | 0.0045452 | 0.0 | 1.20 Comm | 0.0054967 | 0.0054967 | 0.0054967 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003426 | | | 0.90 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6709 ave 6709 max 6709 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: 151250 ave 151250 max 151250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151250 Ave neighs/atom = 167.312 Neighbor list builds = 1 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.01 | 5.01 | 5.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -3188.1666 0 -3188.1666 -5207.9636 10771.918 74 0 -3188.1981 0 -3188.1981 -2080.5837 10747.139 Loop time of 0.019273 on 1 procs for 3 steps with 904 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3188.16662467 -3188.1957588 -3188.19813913 Force two-norm initial, final = 32.8573 0.189732 Force max component initial, final = 27.3083 0.0241232 Final line search alpha, max atom move = 0.000156895 3.7848e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0183 | 0.0183 | 0.0183 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007229 | | | 3.75 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6687 ave 6687 max 6687 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: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 162.83 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.147 | 5.147 | 5.147 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3188.1981 0 -3188.1981 -2080.5837 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 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: 149026 ave 149026 max 149026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149026 Ave neighs/atom = 164.852 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) = 5.147 | 5.147 | 5.147 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 -3188.1981 -3188.1981 22.23291 94.551752 5.1124251 -2080.5837 -2080.5837 -0.30929027 -6237.8456 -3.5962993 2.3633523 567.14433 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74513 ave 74513 max 74513 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149026 ave 149026 max 149026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149026 Ave neighs/atom = 164.852 Neighbor list builds = 0 Dangerous builds = 0 904 -3188.19813912724 eV 2.36335230201799 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00