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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -33.4253 0) to (16.7112 33.4253 2.86595) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.93205 3.93205 2.86595 Created 137 atoms create_atoms CPU = 0.000204086 secs 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.93205 3.93205 2.86595 Created 137 atoms create_atoms CPU = 5.10216e-05 secs 137 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 18 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 269 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1116.1349 0 -1116.1349 34405.87 64 0 -1146.3926 0 -1146.3926 -7345.2795 Loop time of 0.139672 on 1 procs for 64 steps with 269 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 = -1116.13493038 -1146.39150595 -1146.39255307 Force two-norm initial, final = 102.024 0.130854 Force max component initial, final = 38.6429 0.0548478 Final line search alpha, max atom move = 1 0.0548478 Iterations, force evaluations = 64 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13309 | 0.13309 | 0.13309 | 0.0 | 95.29 Neigh | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 1.65 Comm | 0.0030448 | 0.0030448 | 0.0030448 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001231 | | | 0.88 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3799 ave 3799 max 3799 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: 43882 ave 43882 max 43882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43882 Ave neighs/atom = 163.13 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -1146.3926 0 -1146.3926 -7345.2795 3201.718 69 0 -1146.4368 0 -1146.4368 413.90581 3186.4124 Loop time of 0.00922394 on 1 procs for 5 steps with 269 atoms 108.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1146.39255307 -1146.43674577 -1146.43676335 Force two-norm initial, final = 24.8316 0.179922 Force max component initial, final = 19.3405 0.0600612 Final line search alpha, max atom move = 0.0022163 0.000133114 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0085449 | 0.0085449 | 0.0085449 | 0.0 | 92.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005074 | | | 5.50 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 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: 43922 ave 43922 max 43922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43922 Ave neighs/atom = 163.279 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1146.4368 0 -1146.4368 413.90581 Loop time of 9.53674e-07 on 1 procs for 0 steps with 269 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: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 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: 43966 ave 43966 max 43966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43966 Ave neighs/atom = 163.442 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) = 4.573 | 4.573 | 4.573 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 -1146.4368 -1146.4368 16.693225 66.850655 2.8553285 413.90581 413.90581 14.872813 1198.0679 28.776707 2.2709885 153.43495 Loop time of 9.53674e-07 on 1 procs for 0 steps with 269 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: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21983 ave 21983 max 21983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43966 ave 43966 max 43966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43966 Ave neighs/atom = 163.442 Neighbor list builds = 0 Dangerous builds = 0 269 -1146.43676335497 eV 2.27098848275118 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00