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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -43.9686 0) to (53.8459 43.9686 8.91264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.16331 5.42034 5.94176 Created 1756 atoms create_atoms CPU = 0.000464916 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.16331 5.42034 5.94176 Created 1756 atoms create_atoms CPU = 0.000391006 secs 1756 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3480 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 13.36 | 13.36 | 13.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11714.093 0 -11714.093 7553.6851 94 0 -11812.551 0 -11812.551 -6341.3139 Loop time of 3.9642 on 1 procs for 94 steps with 3480 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11714.0933025 -11812.5399587 -11812.5509575 Force two-norm initial, final = 83.0949 0.294702 Force max component initial, final = 8.55852 0.0127653 Final line search alpha, max atom move = 1 0.0127653 Iterations, force evaluations = 94 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8647 | 3.8647 | 3.8647 | 0.0 | 97.49 Neigh | 0.068091 | 0.068091 | 0.068091 | 0.0 | 1.72 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01265 | | | 0.32 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14437 ave 14437 max 14437 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: 1.10402e+06 ave 1.10402e+06 max 1.10402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104024 Ave neighs/atom = 317.248 Neighbor list builds = 3 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -11812.551 0 -11812.551 -6341.3139 42201.87 97 0 -11812.824 0 -11812.824 -1149.8667 42047.907 Loop time of 0.103397 on 1 procs for 3 steps with 3480 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11812.5509575 -11812.8142633 -11812.8244187 Force two-norm initial, final = 205.543 14.1675 Force max component initial, final = 171.6 13.8556 Final line search alpha, max atom move = 3.30757e-05 0.000458284 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10186 | 0.10186 | 0.10186 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001132 | | | 1.09 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14382 ave 14382 max 14382 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: 1.10428e+06 ave 1.10428e+06 max 1.10428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104278 Ave neighs/atom = 317.321 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.88 | 12.88 | 12.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11812.824 0 -11812.824 -1149.8667 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3480 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: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14425 ave 14425 max 14425 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: 1.10494e+06 ave 1.10494e+06 max 1.10494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104938 Ave neighs/atom = 317.511 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) = 12.88 | 12.88 | 12.88 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 -11812.824 -11812.824 53.703647 87.937257 8.903642 -1149.8667 -1149.8667 111.61647 -4088.6325 527.41593 2.362952 1395.1977 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3480 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: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14425 ave 14425 max 14425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 552469 ave 552469 max 552469 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10494e+06 ave 1.10494e+06 max 1.10494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104938 Ave neighs/atom = 317.511 Neighbor list builds = 0 Dangerous builds = 0 3480 -11812.8244187043 eV 2.36295197812162 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04