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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -71.4754 0) to (71.4713 71.4754 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70857 5.70857 4.0398 Created 1254 atoms create_atoms CPU = 0.000361919 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70857 5.70857 4.0398 Created 1254 atoms create_atoms CPU = 0.000231028 secs 1254 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 13 25 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 12.85 | 12.85 | 12.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7058.5382 0 -7058.5382 523.23751 367 0 -7139.1074 0 -7139.1074 -7645.8135 Loop time of 13.9645 on 1 procs for 367 steps with 2476 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 = -7058.53817638 -7139.10736429 -7139.10736429 Force two-norm initial, final = 29.4656 2.61705e-05 Force max component initial, final = 4.61335 3.10893e-06 Final line search alpha, max atom move = 1 3.10893e-06 Iterations, force evaluations = 367 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.77 | 13.77 | 13.77 | 0.0 | 98.61 Neigh | 0.081073 | 0.081073 | 0.081073 | 0.0 | 0.58 Comm | 0.080761 | 0.080761 | 0.080761 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03252 | | | 0.23 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24292 ave 24292 max 24292 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: 979432 ave 979432 max 979432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979432 Ave neighs/atom = 395.57 Neighbor list builds = 5 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 : 367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.85 | 12.85 | 12.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 367 0 -7139.1074 0 -7139.1074 -7645.8135 41274.135 1367 0 -7139.6901 0 -7139.6901 -3168.7572 41025.482 Loop time of 37.8738 on 1 procs for 1000 steps with 2476 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 = -7139.10736429 -7139.69005201 -7139.69006195 Force two-norm initial, final = 164.72 0.387933 Force max component initial, final = 155.095 0.369572 Final line search alpha, max atom move = 0.0521158 0.0192605 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.052 | 37.052 | 37.052 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21307 | 0.21307 | 0.21307 | 0.0 | 0.56 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6083 | | | 1.61 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24285 ave 24285 max 24285 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: 975480 ave 975480 max 975480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975480 Ave neighs/atom = 393.974 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 12.36 | 12.36 | 12.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7139.6901 0 -7139.6901 -3168.7572 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24285 ave 24285 max 24285 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: 998160 ave 998160 max 998160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998160 Ave neighs/atom = 403.134 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.36 | 12.36 | 12.36 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 -7139.6901 -7139.6901 71.64116 142.95074 4.0059421 -3168.7572 -3168.7572 -4.5875854 -9515.996 14.312002 2.5653647 181.28113 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24285 ave 24285 max 24285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499080 ave 499080 max 499080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 998160 ave 998160 max 998160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998160 Ave neighs/atom = 403.134 Neighbor list builds = 0 Dangerous builds = 0 2476 -7139.69006195488 eV 2.56536471870779 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:52