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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -38.5276 0) to (19.2622 38.5276 3.16669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6442 3.6442 3.16669 Created 149 atoms create_atoms CPU = 0.000192881 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6442 3.6442 3.16669 Created 149 atoms create_atoms CPU = 4.1008e-05 secs 149 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 6 23 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 294 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 27.165753 0 27.165753 9814.4044 47 0 13.021635 0 13.021635 -3697.6776 Loop time of 9.13755 on 1 procs for 47 steps with 294 atoms 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 27.1657532039 13.0216444256 13.0216347638 Force two-norm initial, final = 21.8657 0.00969591 Force max component initial, final = 6.60254 0.00167568 Final line search alpha, max atom move = 1 0.00167568 Iterations, force evaluations = 47 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1349 | 9.1349 | 9.1349 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008881 | | | 0.01 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2891 ave 2891 max 2891 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: 19016 ave 19016 max 19016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19016 Ave neighs/atom = 64.6803 Neighbor list builds = 0 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 13.021635 0 13.021635 -3697.6776 4700.1594 51 0 13.003598 0 13.003598 131.869 4693.0509 Loop time of 0.845219 on 1 procs for 4 steps with 294 atoms 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 13.0216347638 13.0036035143 13.0035983945 Force two-norm initial, final = 21.2152 0.308467 Force max component initial, final = 20.6034 0.303837 Final line search alpha, max atom move = 0.117814 0.0357961 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84463 | 0.84463 | 0.84463 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004451 | | | 0.05 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2909 ave 2909 max 2909 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: 18992 ave 18992 max 18992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18992 Ave neighs/atom = 64.5986 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 13.003598 0 13.003598 131.869 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2909 ave 2909 max 2909 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: 18996 ave 18996 max 18996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18996 Ave neighs/atom = 64.6122 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) = 4.561 | 4.561 | 4.561 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 13.003598 13.003598 19.226364 77.055139 3.1677909 131.869 131.869 103.53484 297.58572 -5.5135511 2.5714555 97.673951 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2909 ave 2909 max 2909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9498 ave 9498 max 9498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18996 ave 18996 max 18996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18996 Ave neighs/atom = 64.6122 Neighbor list builds = 0 Dangerous builds = 0 294 -2008.84837219935 eV 2.57145548456976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10