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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -68.2062 0) to (34.1013 68.2062 3.61473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98109 4.98109 3.61473 Created 714 atoms create_atoms CPU = 0.000334978 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98109 4.98109 3.61473 Created 714 atoms create_atoms CPU = 0.000209093 secs 714 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 8 32 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1420 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.943 | 5.943 | 5.943 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4960.1808 0 -4960.1808 10000.756 24 0 -4992.2661 0 -4992.2661 863.16863 Loop time of 0.265123 on 1 procs for 24 steps with 1420 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4960.18076012 -4992.26177287 -4992.26612941 Force two-norm initial, final = 41.671 0.243625 Force max component initial, final = 9.64219 0.0523309 Final line search alpha, max atom move = 1 0.0523309 Iterations, force evaluations = 24 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2527 | 0.2527 | 0.2527 | 0.0 | 95.31 Neigh | 0.0081301 | 0.0081301 | 0.0081301 | 0.0 | 3.07 Comm | 0.0028508 | 0.0028508 | 0.0028508 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00144 | | | 0.54 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11878 ave 11878 max 11878 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: 317548 ave 317548 max 317548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317548 Ave neighs/atom = 223.625 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.943 | 5.943 | 5.943 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -4992.2661 0 -4992.2661 863.16863 16815.119 27 0 -4992.2844 0 -4992.2844 170.20664 16823.399 Loop time of 0.0321419 on 1 procs for 3 steps with 1420 atoms 124.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4992.26612941 -4992.28304693 -4992.28436651 Force two-norm initial, final = 16.7598 0.250434 Force max component initial, final = 15.3054 0.050549 Final line search alpha, max atom move = 8.48801e-05 4.29061e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030962 | 0.030962 | 0.030962 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008581 | | | 2.67 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11866 ave 11866 max 11866 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: 317468 ave 317468 max 317468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317468 Ave neighs/atom = 223.569 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.081 | 6.081 | 6.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4992.2844 0 -4992.2844 170.20664 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11878 ave 11878 max 11878 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: 317444 ave 317444 max 317444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317444 Ave neighs/atom = 223.552 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) = 6.081 | 6.081 | 6.081 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 -4992.2844 -4992.2844 34.049831 136.41234 3.6219724 170.20664 170.20664 0.77395558 510.34664 -0.50068283 2.2915648 401.17041 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11878 ave 11878 max 11878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158722 ave 158722 max 158722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317444 ave 317444 max 317444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317444 Ave neighs/atom = 223.552 Neighbor list builds = 0 Dangerous builds = 0 1420 -4992.28436651151 eV 2.29156478565585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00