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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -54.7919 0) to (38.7412 54.7919 5.13139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.11703 6.24779 5.13139 Created 915 atoms create_atoms CPU = 0.000519991 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.11703 6.24779 5.13139 Created 915 atoms create_atoms CPU = 0.000396013 secs 915 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 = 11 30 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1806 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 = 11 30 2 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) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7525.1868 0 -7525.1868 1394.0404 1070 0 -7652.9047 0 -7652.9047 -29418.872 Loop time of 11.3807 on 1 procs for 1070 steps with 1806 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7525.18683648 -7652.89772614 -7652.90473178 Force two-norm initial, final = 37.6494 0.307534 Force max component initial, final = 8.28511 0.0502934 Final line search alpha, max atom move = 1 0.0502934 Iterations, force evaluations = 1070 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.018 | 11.018 | 11.018 | 0.0 | 96.81 Neigh | 0.16136 | 0.16136 | 0.16136 | 0.0 | 1.42 Comm | 0.12082 | 0.12082 | 0.12082 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08067 | | | 0.71 Nlocal: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477 ave 9477 max 9477 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: 276770 ave 276770 max 276770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276770 Ave neighs/atom = 153.25 Neighbor list builds = 24 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 : 1070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.583 | 5.583 | 5.583 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1070 0 -7652.9047 0 -7652.9047 -29418.872 21784.832 1105 0 -7674.631 0 -7674.631 -10853.007 21464.864 Loop time of 0.193674 on 1 procs for 35 steps with 1806 atoms 103.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7652.90473178 -7674.62986504 -7674.63096131 Force two-norm initial, final = 1069.54 10.4947 Force max component initial, final = 1012.56 8.15208 Final line search alpha, max atom move = 0.00209216 0.0170555 Iterations, force evaluations = 35 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18511 | 0.18511 | 0.18511 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006669 | | | 3.44 Nlocal: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477 ave 9477 max 9477 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: 276998 ave 276998 max 276998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276998 Ave neighs/atom = 153.377 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 = 11 30 2 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) = 5.723 | 5.723 | 5.723 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7674.631 0 -7674.631 -10853.007 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1806 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 | | 2.146e-06 | | |100.00 Nlocal: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9753 ave 9753 max 9753 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: 286522 ave 286522 max 286522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286522 Ave neighs/atom = 158.65 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) = 5.723 | 5.723 | 5.723 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 -7674.631 -7674.631 39.491297 109.58381 4.959985 -10853.007 -10853.007 -466.60035 -31504.26 -588.16017 2.329302 4973.5871 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1806 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 | | 1.907e-06 | | |100.00 Nlocal: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9753 ave 9753 max 9753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143261 ave 143261 max 143261 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286522 ave 286522 max 286522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286522 Ave neighs/atom = 158.65 Neighbor list builds = 0 Dangerous builds = 0 1806 -7674.63096131002 eV 2.32930195856715 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11