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 = 3.52 3.52 3.52 Created orthogonal box = (0 -55.4365 0) to (33.9457 55.4365 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4751 5.36449 5.74814 Created 1492 atoms create_atoms CPU = 0.000761032 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4751 5.36449 5.74814 Created 1492 atoms create_atoms CPU = 0.00060606 secs 1492 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 27 3 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2962 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 7.418 | 7.418 | 7.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13057.797 0 -13057.797 10050.477 26 0 -13144.654 0 -13144.654 -1931.2655 Loop time of 0.599194 on 1 procs for 26 steps with 2962 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13057.796941 -13144.6413753 -13144.6536126 Force two-norm initial, final = 97.3514 0.375405 Force max component initial, final = 17.0089 0.0998009 Final line search alpha, max atom move = 1 0.0998009 Iterations, force evaluations = 26 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5747 | 0.5747 | 0.5747 | 0.0 | 95.91 Neigh | 0.017703 | 0.017703 | 0.017703 | 0.0 | 2.95 Comm | 0.0034637 | 0.0034637 | 0.0034637 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003332 | | | 0.56 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11913 ave 11913 max 11913 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: 662556 ave 662556 max 662556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662556 Ave neighs/atom = 223.685 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.418 | 7.418 | 7.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -13144.654 0 -13144.654 -1931.2655 32451.031 28 0 -13144.672 0 -13144.672 -1092.2865 32435.845 Loop time of 0.0702951 on 1 procs for 2 steps with 2962 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13144.6536126 -13144.6699071 -13144.6717693 Force two-norm initial, final = 44.5567 0.394936 Force max component initial, final = 44.3829 0.104881 Final line search alpha, max atom move = 6.52409e-05 6.84253e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06871 | 0.06871 | 0.06871 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001236 | | | 1.76 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11908 ave 11908 max 11908 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: 663042 ave 663042 max 663042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663042 Ave neighs/atom = 223.849 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 7.555 | 7.555 | 7.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13144.672 0 -13144.672 -1092.2865 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11908 ave 11908 max 11908 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: 663078 ave 663078 max 663078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663078 Ave neighs/atom = 223.862 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) = 7.555 | 7.555 | 7.555 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 -13144.672 -13144.672 33.956545 110.87307 8.6154039 -1092.2865 -1092.2865 -4.7539774 -3269.5589 -2.5466774 2.2338081 1106.9655 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11908 ave 11908 max 11908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 331539 ave 331539 max 331539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663078 ave 663078 max 663078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663078 Ave neighs/atom = 223.862 Neighbor list builds = 0 Dangerous builds = 0 2962 -13144.6717693135 eV 2.2338081417356 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00