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 -45.9002 0) to (11.4741 45.9002 3.62844) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58966 4.58966 3.62844 Created 162 atoms create_atoms CPU = 0.000138998 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58966 4.58966 3.62844 Created 162 atoms create_atoms CPU = 4.50611e-05 secs 162 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 = 4 25 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 2 atoms, new total = 322 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 = 4 25 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) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1287.6962 0 -1287.6962 79896.022 84 0 -1345.7014 0 -1345.7014 9382.9895 Loop time of 0.181085 on 1 procs for 84 steps with 322 atoms 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1287.69616571 -1345.70015733 -1345.70136399 Force two-norm initial, final = 83.1837 0.137421 Force max component initial, final = 19.6825 0.0424697 Final line search alpha, max atom move = 1 0.0424697 Iterations, force evaluations = 84 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17457 | 0.17457 | 0.17457 | 0.0 | 96.40 Neigh | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.69 Comm | 0.0036662 | 0.0036662 | 0.0036662 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001597 | | | 0.88 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063 ave 4063 max 4063 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: 46080 ave 46080 max 46080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46080 Ave neighs/atom = 143.106 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -1345.7014 0 -1345.7014 9382.9895 3821.9494 516 0 -1355.7513 0 -1355.7513 -9555.7892 3852.8817 Loop time of 0.514759 on 1 procs for 432 steps with 322 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1345.70136399 -1355.75006914 -1355.75125112 Force two-norm initial, final = 94.5472 3.18086 Force max component initial, final = 94.2697 1.83761 Final line search alpha, max atom move = 0.000576159 0.00105876 Iterations, force evaluations = 432 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47592 | 0.47592 | 0.47592 | 0.0 | 92.46 Neigh | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.20 Comm | 0.0094647 | 0.0094647 | 0.0094647 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02835 | | | 5.51 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4173 ave 4173 max 4173 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: 49392 ave 49392 max 49392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49392 Ave neighs/atom = 153.391 Neighbor list builds = 1 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 = 3 25 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1355.7513 0 -1355.7513 -9555.7892 Loop time of 0 on 1 procs for 0 steps with 322 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 | | 0 | | | 0.00 Nlocal: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4183 ave 4183 max 4183 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: 49486 ave 49486 max 49486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49486 Ave neighs/atom = 153.683 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) = 4.6 | 4.6 | 4.6 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 -1355.7513 -1355.7513 10.697422 91.80039 3.9233949 -9555.7892 -9555.7892 712.42329 -30043.862 664.07144 2.3103309 365.20348 Loop time of 9.53674e-07 on 1 procs for 0 steps with 322 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: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4183 ave 4183 max 4183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24743 ave 24743 max 24743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49486 ave 49486 max 49486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49486 Ave neighs/atom = 153.683 Neighbor list builds = 0 Dangerous builds = 0 322 -1355.75125111784 eV 2.3103308610294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00