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 = 3.61115 3.61115 3.61115 Created orthogonal box = (0 -45.6815 0) to (11.4195 45.6815 3.61115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.56779 4.56779 3.61115 Created 162 atoms create_atoms CPU = 0.000210047 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.56779 4.56779 3.61115 Created 162 atoms create_atoms CPU = 7.20024e-05 secs 162 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 35 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 4 atoms, new total = 320 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.809 | 4.809 | 4.809 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1331.9098 0 -1331.9098 20375.355 42 0 -1353.4693 0 -1353.4693 7381.3469 Loop time of 0.512622 on 1 procs for 42 steps with 320 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1331.90975544 -1353.46811393 -1353.46927367 Force two-norm initial, final = 42.7589 0.105479 Force max component initial, final = 12.0521 0.0277045 Final line search alpha, max atom move = 1 0.0277045 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51043 | 0.51043 | 0.51043 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008304 | | | 0.16 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2472 ave 2472 max 2472 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: 17204 ave 17204 max 17204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17204 Ave neighs/atom = 53.7625 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.809 | 4.809 | 4.809 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1353.4693 0 -1353.4693 7381.3469 3767.5745 47 0 -1353.4997 0 -1353.4997 2065.8195 3779.748 Loop time of 0.043663 on 1 procs for 5 steps with 320 atoms 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1353.46927367 -1353.4990371 -1353.49973464 Force two-norm initial, final = 19.3616 0.151803 Force max component initial, final = 17.0508 0.0382705 Final line search alpha, max atom move = 0.000317599 1.21547e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043265 | 0.043265 | 0.043265 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002999 | | | 0.69 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2400 ave 2400 max 2400 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: 17128 ave 17128 max 17128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17128 Ave neighs/atom = 53.525 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.947 | 4.947 | 4.947 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1353.4997 0 -1353.4997 2065.8195 Loop time of 1.19209e-06 on 1 procs for 0 steps with 320 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: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2400 ave 2400 max 2400 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: 17112 ave 17112 max 17112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17112 Ave neighs/atom = 53.475 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) = 4.947 | 4.947 | 4.947 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 -1353.4997 -1353.4997 11.410946 91.362961 3.625526 2065.8195 2065.8195 2.3749864 6199.0622 -3.9787673 2.2915514 58.836439 Loop time of 1.19209e-06 on 1 procs for 0 steps with 320 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: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8556 ave 8556 max 8556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17112 ave 17112 max 17112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17112 Ave neighs/atom = 53.475 Neighbor list builds = 0 Dangerous builds = 0 320 -1353.49973464098 eV 2.29155139670722 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00