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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -49.0437 0) to (24.5198 49.0437 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63889 4.63889 4.03104 Created 298 atoms create_atoms CPU = 0.000175953 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63889 4.63889 4.03104 Created 298 atoms create_atoms CPU = 5.50747e-05 secs 298 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 = 7 26 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 10 atoms, new total = 586 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 = 7 26 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) = 4.511 | 4.511 | 4.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1950.5547 0 -1950.5547 4076.8499 189 0 -1962.3403 0 -1962.3403 -3176.2628 Loop time of 0.618102 on 1 procs for 189 steps with 586 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1950.5547334 -1962.34029207 -1962.34029207 Force two-norm initial, final = 21.6432 9.4445e-06 Force max component initial, final = 7.75866 1.27674e-06 Final line search alpha, max atom move = 1 1.27674e-06 Iterations, force evaluations = 189 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60068 | 0.60068 | 0.60068 | 0.0 | 97.18 Neigh | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.31 Comm | 0.010087 | 0.010087 | 0.010087 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005401 | | | 0.87 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4919 ave 4919 max 4919 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: 76444 ave 76444 max 76444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76444 Ave neighs/atom = 130.451 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 : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189 0 -1962.3403 0 -1962.3403 -3176.2628 9694.9925 1189 0 -1962.3599 0 -1962.3599 -1118.5666 9667.7529 Loop time of 3.19232 on 1 procs for 1000 steps with 586 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1962.34029207 -1962.3599411 -1962.3599411 Force two-norm initial, final = 19.739 0.000311865 Force max component initial, final = 14.1497 0.000212819 Final line search alpha, max atom move = 1 0.000212819 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9745 | 2.9745 | 2.9745 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05077 | 0.05077 | 0.05077 | 0.0 | 1.59 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.167 | | | 5.23 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4924 ave 4924 max 4924 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: 76608 ave 76608 max 76608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76608 Ave neighs/atom = 130.73 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 7 26 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) = 4.649 | 4.649 | 4.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1962.3599 0 -1962.3599 -1118.5666 Loop time of 1.19209e-06 on 1 procs for 0 steps with 586 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: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4924 ave 4924 max 4924 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: 76632 ave 76632 max 76632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76632 Ave neighs/atom = 130.771 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) = 4.649 | 4.649 | 4.649 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 -1962.3599 -1962.3599 24.48297 98.087404 4.025763 -1118.5666 -1118.5666 0.03521619 -3355.7321 -0.0029295932 2.5706204 402.15384 Loop time of 1.19209e-06 on 1 procs for 0 steps with 586 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: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4924 ave 4924 max 4924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38316 ave 38316 max 38316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76632 ave 76632 max 76632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76632 Ave neighs/atom = 130.771 Neighbor list builds = 0 Dangerous builds = 0 586 -1962.3599410983 eV 2.57062035446869 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03