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 -75.022 0) to (75.0179 75.022 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63718 5.63718 4.03299 Created 1386 atoms create_atoms CPU = 0.000352859 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63718 5.63718 4.03299 Created 1386 atoms create_atoms CPU = 0.000245094 secs 1386 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 = 11 22 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 34 atoms, new total = 2738 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 = 11 22 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) = 19.94 | 19.94 | 19.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7905.4908 0 -7905.4908 413.08651 590 0 -7975.7316 0 -7975.7316 -6514.8408 Loop time of 40.5452 on 1 procs for 590 steps with 2738 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 = -7905.49076202 -7975.73164522 -7975.73164522 Force two-norm initial, final = 31.2266 6.09546e-05 Force max component initial, final = 5.69102 4.88271e-06 Final line search alpha, max atom move = 1 4.88271e-06 Iterations, force evaluations = 590 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.26 | 40.26 | 40.26 | 0.0 | 99.30 Neigh | 0.054452 | 0.054452 | 0.054452 | 0.0 | 0.13 Comm | 0.17246 | 0.17246 | 0.17246 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05873 | | | 0.14 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32590 ave 32590 max 32590 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: 1.81746e+06 ave 1.81746e+06 max 1.81746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1817460 Ave neighs/atom = 663.791 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 : 590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.94 | 19.94 | 19.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 590 0 -7975.7316 0 -7975.7316 -6514.8408 45395.248 1590 0 -7976.0362 0 -7976.0362 -2814.7828 45165.417 Loop time of 72.798 on 1 procs for 1000 steps with 2738 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 = -7975.73164522 -7976.03613736 -7976.03624374 Force two-norm initial, final = 161.814 0.149591 Force max component initial, final = 121.577 0.121379 Final line search alpha, max atom move = 0.0673789 0.00817835 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.744 | 71.744 | 71.744 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28794 | 0.28794 | 0.28794 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7659 | | | 1.05 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32622 ave 32622 max 32622 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: 1.80607e+06 ave 1.80607e+06 max 1.80607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1806068 Ave neighs/atom = 659.63 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 11 22 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) = 18.83 | 18.83 | 18.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7976.0362 0 -7976.0362 -2814.7828 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32622 ave 32622 max 32622 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: 1.81227e+06 ave 1.81227e+06 max 1.81227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812268 Ave neighs/atom = 661.895 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) = 18.83 | 18.83 | 18.83 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 -7976.0362 -7976.0362 74.970131 150.04391 4.0151279 -2814.7828 -2814.7828 -2.8655491 -8445.7695 4.2866582 2.5348168 667.07513 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32622 ave 32622 max 32622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 906134 ave 906134 max 906134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.81227e+06 ave 1.81227e+06 max 1.81227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1812268 Ave neighs/atom = 661.895 Neighbor list builds = 0 Dangerous builds = 0 2738 -7976.03624374124 eV 2.53481676752264 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:53