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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -29.9603 0) to (7.06102 29.9603 4.07668) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70735 4.9929 4.07668 Created 74 atoms create_atoms CPU = 0.000154972 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70735 4.9929 4.07668 Created 74 atoms create_atoms CPU = 4.60148e-05 secs 74 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 2 14 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 143 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 2 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -526.60619 0 -526.60619 34963.881 132 0 -552.40082 0 -552.40082 -4814.4435 Loop time of 0.185398 on 1 procs for 132 steps with 143 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -526.606194045 -552.400320038 -552.400821823 Force two-norm initial, final = 70.607 0.081351 Force max component initial, final = 39.7039 0.0125478 Final line search alpha, max atom move = 1 0.0125478 Iterations, force evaluations = 132 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17562 | 0.17562 | 0.17562 | 0.0 | 94.73 Neigh | 0.0041423 | 0.0041423 | 0.0041423 | 0.0 | 2.23 Comm | 0.0042179 | 0.0042179 | 0.0042179 | 0.0 | 2.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001413 | | | 0.76 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3022 ave 3022 max 3022 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: 34544 ave 34544 max 34544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34544 Ave neighs/atom = 241.566 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 : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.437 | 4.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132 0 -552.40082 0 -552.40082 -4814.4435 1724.8453 141 0 -552.52204 0 -552.52204 -1909.703 1721.4177 Loop time of 0.0109529 on 1 procs for 9 steps with 143 atoms 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -552.400821823 -552.521946641 -552.522039844 Force two-norm initial, final = 24.9407 0.898291 Force max component initial, final = 21.8373 0.625216 Final line search alpha, max atom move = 0.0152629 0.0095426 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010166 | 0.010166 | 0.010166 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005834 | | | 5.33 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 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: 34592 ave 34592 max 34592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34592 Ave neighs/atom = 241.902 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 2 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.574 | 4.574 | 4.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -552.52204 0 -552.52204 -1909.703 Loop time of 1.90735e-06 on 1 procs for 0 steps with 143 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 | | 1.907e-06 | | |100.00 Nlocal: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3012 ave 3012 max 3012 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: 34310 ave 34310 max 34310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34310 Ave neighs/atom = 239.93 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) = 4.574 | 4.574 | 4.574 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 -552.52204 -552.52204 7.0064861 59.920526 4.1002504 -1909.703 -1909.703 -543.01823 -4600.8187 -585.27206 2.437792 99.59432 Loop time of 1.19209e-06 on 1 procs for 0 steps with 143 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: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3012 ave 3012 max 3012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17155 ave 17155 max 17155 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34310 ave 34310 max 34310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34310 Ave neighs/atom = 239.93 Neighbor list builds = 0 Dangerous builds = 0 143 -552.522039844416 eV 2.43779196441928 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00