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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -44.5096 0) to (22.253 44.5096 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.21002 4.21002 3.65836 Created 298 atoms create_atoms CPU = 0.000216007 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.21002 4.21002 3.65836 Created 298 atoms create_atoms CPU = 8.2016e-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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 24 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 588 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2323.7458 0 -2323.7458 10875.104 57 0 -2348.7294 0 -2348.7294 -3105.6971 Loop time of 0.215759 on 1 procs for 57 steps with 588 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.74584875 -2348.72718966 -2348.72942072 Force two-norm initial, final = 25.8906 0.126718 Force max component initial, final = 7.06838 0.0157203 Final line search alpha, max atom move = 1 0.0157203 Iterations, force evaluations = 57 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20766 | 0.20766 | 0.20766 | 0.0 | 96.25 Neigh | 0.0027771 | 0.0027771 | 0.0027771 | 0.0 | 1.29 Comm | 0.0036004 | 0.0036004 | 0.0036004 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001724 | | | 0.80 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5787 ave 5787 max 5787 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: 84244 ave 84244 max 84244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84244 Ave neighs/atom = 143.272 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -2348.7294 0 -2348.7294 -3105.6971 7247.0033 367 0 -2369.5158 0 -2369.5158 31739.815 6686.7279 Loop time of 0.679537 on 1 procs for 310 steps with 588 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 = -2348.72942072 -2369.51347695 -2369.5158337 Force two-norm initial, final = 114.639 6.16126 Force max component initial, final = 96.9747 5.3443 Final line search alpha, max atom move = 0.000352345 0.00188304 Iterations, force evaluations = 310 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63385 | 0.63385 | 0.63385 | 0.0 | 93.28 Neigh | 0.0075953 | 0.0075953 | 0.0075953 | 0.0 | 1.12 Comm | 0.009052 | 0.009052 | 0.009052 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02904 | | | 4.27 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 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: 94936 ave 94936 max 94936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94936 Ave neighs/atom = 161.456 Neighbor list builds = 3 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.657 | 4.657 | 4.657 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2369.5158 0 -2369.5158 31739.815 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035 ave 5035 max 5035 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: 95212 ave 95212 max 95212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95212 Ave neighs/atom = 161.925 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) = 4.657 | 4.657 | 4.657 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 -2369.5158 -2369.5158 18.825984 89.019175 3.9899954 31739.815 31739.815 120.15329 93702.689 1396.603 2.2123124 540.71803 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47606 ave 47606 max 47606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95212 ave 95212 max 95212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95212 Ave neighs/atom = 161.925 Neighbor list builds = 0 Dangerous builds = 0 588 -2369.51583369602 eV 2.21231240424219 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00