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 (32.5326 46.0116 5.112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.02455 6.248 5.112 Created 650 atoms create_atoms CPU = 0.000506163 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.02455 6.248 5.112 Created 650 atoms create_atoms CPU = 0.000384092 secs 650 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 = 12 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 28 atoms, new total = 1272 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 = 12 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) = 4.641 | 4.641 | 4.641 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4472.61 0 -4472.61 -4141.0794 44 0 -4493.7108 0 -4493.7108 -19777.333 Loop time of 0.208798 on 1 procs for 44 steps with 1272 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4472.61004071 -4493.7108273 -4493.7108273 Force two-norm initial, final = 10.7193 0.389946 Force max component initial, final = 3.7695 0.053136 Final line search alpha, max atom move = 5.96046e-08 3.16715e-09 Iterations, force evaluations = 44 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20015 | 0.20015 | 0.20015 | 0.0 | 95.86 Neigh | 0.00261 | 0.00261 | 0.00261 | 0.0 | 1.25 Comm | 0.0034721 | 0.0034721 | 0.0034721 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002563 | | | 1.23 Nlocal: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4917 ave 4917 max 4917 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: 68916 ave 68916 max 68916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68916 Ave neighs/atom = 54.1792 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.641 | 4.641 | 4.641 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -4493.7108 0 -4493.7108 -19777.333 15304.06 50 0 -4494.3304 0 -4494.3304 -7659.952 15166.051 Loop time of 0.0124691 on 1 procs for 6 steps with 1272 atoms 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4493.7108273 -4494.32772785 -4494.33042477 Force two-norm initial, final = 192.267 5.16137 Force max component initial, final = 149.192 5.09821 Final line search alpha, max atom move = 0.000100226 0.000510972 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011602 | 0.011602 | 0.011602 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006847 | | | 5.49 Nlocal: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4935 ave 4935 max 4935 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: 69008 ave 69008 max 69008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69008 Ave neighs/atom = 54.2516 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 = 12 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) = 4.779 | 4.779 | 4.779 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4433.5879 0 4433.5879 -7659.952 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1272 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: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4935 ave 4935 max 4935 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: 69064 ave 69064 max 69064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69064 Ave neighs/atom = 54.2956 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) = 4.779 | 4.779 | 4.779 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 4433.5879 -4494.3304 32.352699 92.023229 5.0940654 -7659.952 -7659.952 71.263572 -23587.817 536.69704 2.3766632 385.5091 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1272 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: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4935 ave 4935 max 4935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34532 ave 34532 max 34532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69064 ave 69064 max 69064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69064 Ave neighs/atom = 54.2956 Neighbor list builds = 0 Dangerous builds = 0 1272 4433.58793462854 eV 2.37666315703651 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00