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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -69.3902 0) to (34.6931 69.3902 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6259 5.6259 4.03299 Created 593 atoms create_atoms CPU = 0.000344992 secs 593 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6259 5.6259 4.03299 Created 593 atoms create_atoms CPU = 0.000184059 secs 593 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 21 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1180 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 11.81 | 11.81 | 11.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3397.2025 0 -3397.2025 5420.9656 40 0 -3436.569 0 -3436.569 -807.91152 Loop time of 0.945011 on 1 procs for 40 steps with 1180 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 = -3397.20247078 -3436.56605237 -3436.56902769 Force two-norm initial, final = 28.9569 0.1717 Force max component initial, final = 8.4005 0.0162127 Final line search alpha, max atom move = 1 0.0162127 Iterations, force evaluations = 40 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92613 | 0.92613 | 0.92613 | 0.0 | 98.00 Neigh | 0.010869 | 0.010869 | 0.010869 | 0.0 | 1.15 Comm | 0.0059342 | 0.0059342 | 0.0059342 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002082 | | | 0.22 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17787 ave 17787 max 17787 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: 788982 ave 788982 max 788982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788982 Ave neighs/atom = 668.629 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.81 | 11.81 | 11.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -3436.569 0 -3436.569 -807.91152 19417.705 43 0 -3436.6001 0 -3436.6001 -947.14013 19420.244 Loop time of 0.105577 on 1 procs for 3 steps with 1180 atoms 104.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3436.56902769 -3436.59785002 -3436.60010586 Force two-norm initial, final = 18.9614 3.83827 Force max component initial, final = 14.7952 3.05503 Final line search alpha, max atom move = 0.000219948 0.000671946 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10395 | 0.10395 | 0.10395 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001158 | | | 1.10 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17787 ave 17787 max 17787 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: 788764 ave 788764 max 788764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788764 Ave neighs/atom = 668.444 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3436.6001 0 -3436.6001 -947.14013 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17787 ave 17787 max 17787 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: 788588 ave 788588 max 788588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788588 Ave neighs/atom = 668.295 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) = 11.32 | 11.32 | 11.32 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 -3436.6001 -3436.6001 34.618779 138.78038 4.0421727 -947.14013 -947.14013 190.59348 -3284.6287 252.6148 2.5425715 336.52021 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1180 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 | | 2.146e-06 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17787 ave 17787 max 17787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394294 ave 394294 max 394294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788588 ave 788588 max 788588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788588 Ave neighs/atom = 668.295 Neighbor list builds = 0 Dangerous builds = 0 1180 -3436.60010585782 eV 2.54257151064303 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01