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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -66.7469 0) to (66.7428 66.7469 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.35891 5.35891 4.03208 Created 1097 atoms create_atoms CPU = 0.000314951 secs 1097 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.35891 5.35891 4.03208 Created 1097 atoms create_atoms CPU = 0.000170946 secs 1097 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 18 36 2 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 2167 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 18 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.646 | 5.646 | 5.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7241.4736 0 -7241.4736 34.800653 231 0 -7263.1721 0 -7263.1721 -4738.9804 Loop time of 3.20415 on 1 procs for 231 steps with 2167 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7241.47358108 -7263.17210567 -7263.17210567 Force two-norm initial, final = 24.388 4.15387e-05 Force max component initial, final = 5.40586 7.81329e-06 Final line search alpha, max atom move = 1 7.81329e-06 Iterations, force evaluations = 231 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1485 | 3.1485 | 3.1485 | 0.0 | 98.26 Neigh | 0.00511 | 0.00511 | 0.00511 | 0.0 | 0.16 Comm | 0.030624 | 0.030624 | 0.030624 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01992 | | | 0.62 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12593 ave 12593 max 12593 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: 246372 ave 246372 max 246372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246372 Ave neighs/atom = 113.693 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 : 231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.646 | 5.646 | 5.646 Mbytes Step Temp E_pair E_mol TotEng Press Volume 231 0 -7263.1721 0 -7263.1721 -4738.9804 35924.861 1231 0 -7263.4091 0 -7263.4091 -917.7074 35751.264 Loop time of 14.9981 on 1 procs for 1000 steps with 2167 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7263.17210567 -7263.40906537 -7263.40906544 Force two-norm initial, final = 137.449 0.0342127 Force max component initial, final = 102.801 0.0159643 Final line search alpha, max atom move = 0.0219747 0.000350809 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.424 | 14.424 | 14.424 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 0.84 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4481 | | | 2.99 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12598 ave 12598 max 12598 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: 248640 ave 248640 max 248640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248640 Ave neighs/atom = 114.739 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 18 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.784 | 5.784 | 5.784 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7263.4091 0 -7263.4091 -917.7074 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2167 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 | | 1.192e-06 | | |100.00 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12603 ave 12603 max 12603 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: 262226 ave 262226 max 262226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262226 Ave neighs/atom = 121.009 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) = 5.784 | 5.784 | 5.784 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 -7263.4091 -7263.4091 66.559625 133.49375 4.0236444 -917.7074 -917.7074 0.54128033 -2754.3774 0.7139343 2.5631533 1338.7669 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2167 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: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12603 ave 12603 max 12603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131113 ave 131113 max 131113 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262226 ave 262226 max 262226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262226 Ave neighs/atom = 121.009 Neighbor list builds = 0 Dangerous builds = 0 2167 -7263.40906544481 eV 2.56315326362866 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18