LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -63.9654 0) to (63.9613 63.9654 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6286 5.6286 4.04527 Created 1002 atoms create_atoms CPU = 0.000309229 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6286 5.6286 4.04527 Created 1002 atoms create_atoms CPU = 0.000175953 secs 1002 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 14 27 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1980 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 10.31 | 10.31 | 10.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6716.1073 0 -6716.1073 187.38168 221 0 -6737.0444 0 -6737.0444 -3711.562 Loop time of 4.0603 on 1 procs for 221 steps with 1980 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6716.10726861 -6737.04438204 -6737.04438204 Force two-norm initial, final = 24.0927 1.53973e-05 Force max component initial, final = 5.88223 2.351e-06 Final line search alpha, max atom move = 1 2.351e-06 Iterations, force evaluations = 221 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9932 | 3.9932 | 3.9932 | 0.0 | 98.35 Neigh | 0.0075381 | 0.0075381 | 0.0075381 | 0.0 | 0.19 Comm | 0.040184 | 0.040184 | 0.040184 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01936 | | | 0.48 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15696 ave 15696 max 15696 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: 422296 ave 422296 max 422296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422296 Ave neighs/atom = 213.281 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 : 221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221 0 -6737.0444 0 -6737.0444 -3711.562 33100.928 1221 0 -6737.214 0 -6737.214 -583.29499 32970.489 Loop time of 19.8916 on 1 procs for 1000 steps with 1980 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6737.04438204 -6737.21396213 -6737.21396213 Force two-norm initial, final = 104.52 0.00274559 Force max component initial, final = 88.4548 0.00118915 Final line search alpha, max atom move = 0.531781 0.000632369 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.175 | 19.175 | 19.175 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5497 | | | 2.76 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15678 ave 15678 max 15678 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: 419416 ave 419416 max 419416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419416 Ave neighs/atom = 211.826 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 9.827 | 9.827 | 9.827 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6737.214 0 -6737.214 -583.29499 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15684 ave 15684 max 15684 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: 428488 ave 428488 max 428488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428488 Ave neighs/atom = 216.408 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.827 | 9.827 | 9.827 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 -6737.214 -6737.214 63.934164 127.93077 4.0310424 -583.29499 -583.29499 0.057761395 -1749.9751 0.032351656 2.4225997 847.84779 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214244 ave 214244 max 214244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428488 ave 428488 max 428488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428488 Ave neighs/atom = 216.408 Neighbor list builds = 0 Dangerous builds = 0 1980 -6737.21396213006 eV 2.42259971918119 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24