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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -65.991 0) to (13.4695 65.991 9.9479) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.12251 5.99881 6.63193 Created 530 atoms create_atoms CPU = 0.000381947 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.12251 5.99881 6.63193 Created 530 atoms create_atoms CPU = 0.000241041 secs 530 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 3 27 3 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1047 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 3 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2785.697 0 -2785.697 2431.3387 76 0 -2813.455 0 -2813.455 -3198.3097 Loop time of 0.734026 on 1 procs for 76 steps with 1047 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2785.69699843 -2813.45238423 -2813.4549883 Force two-norm initial, final = 26.7228 0.160368 Force max component initial, final = 5.94292 0.0209636 Final line search alpha, max atom move = 1 0.0209636 Iterations, force evaluations = 76 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71188 | 0.71188 | 0.71188 | 0.0 | 96.98 Neigh | 0.012438 | 0.012438 | 0.012438 | 0.0 | 1.69 Comm | 0.0059583 | 0.0059583 | 0.0059583 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003745 | | | 0.51 Nlocal: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7554 ave 7554 max 7554 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: 234066 ave 234066 max 234066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234066 Ave neighs/atom = 223.559 Neighbor list builds = 2 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -2813.455 0 -2813.455 -3198.3097 17684.717 79 0 -2813.5099 0 -2813.5099 -735.09056 17625.567 Loop time of 0.0255661 on 1 procs for 3 steps with 1047 atoms 117.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2813.4549883 -2813.50981343 -2813.50987204 Force two-norm initial, final = 46.2918 0.173733 Force max component initial, final = 34.1627 0.0273949 Final line search alpha, max atom move = 0.0012831 3.51504e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024783 | 0.024783 | 0.024783 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005739 | | | 2.24 Nlocal: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7507 ave 7507 max 7507 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: 234174 ave 234174 max 234174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234174 Ave neighs/atom = 223.662 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 3 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 5.693 | 5.693 | 5.693 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2813.5099 0 -2813.5099 -735.09056 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1047 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: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7569 ave 7569 max 7569 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: 234256 ave 234256 max 234256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234256 Ave neighs/atom = 223.74 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) = 5.693 | 5.693 | 5.693 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 -2813.5099 -2813.5099 13.446519 131.98194 9.9315886 -735.09056 -735.09056 0.84114766 -2204.4406 -1.6722698 2.5433494 568.85478 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1047 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: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7569 ave 7569 max 7569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117128 ave 117128 max 117128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234256 ave 234256 max 234256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234256 Ave neighs/atom = 223.74 Neighbor list builds = 0 Dangerous builds = 0 1047 -2813.50987203753 eV 2.54334937288177 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00