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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -46.0116 0) to (10.8442 46.0116 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.02455 5.112 5.112 Created 218 atoms create_atoms CPU = 0.00026989 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.02455 5.112 5.112 Created 218 atoms create_atoms CPU = 0.000159025 secs 218 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 4 34 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 422 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 4 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.463 | 4.463 | 4.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1481.0389 0 -1481.0389 -5247.5303 14 0 -1485.7573 0 -1485.7573 -17592.273 Loop time of 0.057138 on 1 procs for 14 steps with 422 atoms 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1481.03888897 -1485.75732667 -1485.75732667 Force two-norm initial, final = 4.43184 1.09189 Force max component initial, final = 1.88872 0.209032 Final line search alpha, max atom move = 6.01261e-09 1.25683e-09 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055501 | 0.055501 | 0.055501 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006104 | | | 1.07 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2386 ave 2386 max 2386 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: 22408 ave 22408 max 22408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22408 Ave neighs/atom = 53.0995 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -1485.7573 0 -1485.7573 -17592.273 5101.3535 20 0 -1485.9677 0 -1485.9677 -4984.9429 5052.9429 Loop time of 0.00712585 on 1 procs for 6 steps with 422 atoms 140.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1485.75732667 -1485.96706314 -1485.96769704 Force two-norm initial, final = 62.6351 2.05971 Force max component initial, final = 46.2152 1.68084 Final line search alpha, max atom move = 0.00135074 0.00227038 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0066009 | 0.0066009 | 0.0066009 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004125 | | | 5.79 Nlocal: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2410 ave 2410 max 2410 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: 22600 ave 22600 max 22600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22600 Ave neighs/atom = 53.5545 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 4 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1471.0741 0 1471.0741 -4984.9429 Loop time of 9.53674e-07 on 1 procs for 0 steps with 422 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: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2422 ave 2422 max 2422 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: 22616 ave 22616 max 22616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22616 Ave neighs/atom = 53.5924 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) = 4.601 | 4.601 | 4.601 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 1471.0741 -1485.9677 10.800067 92.023229 5.0841747 -4984.9429 -4984.9429 -79.499275 -15405.384 530.0549 2.3419362 85.78619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 422 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: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2422 ave 2422 max 2422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11308 ave 11308 max 11308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22616 ave 22616 max 22616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22616 Ave neighs/atom = 53.5924 Neighbor list builds = 0 Dangerous builds = 0 422 1471.07409405684 eV 2.34193618702864 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00