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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -49.1882 0) to (28.3973 49.1882 4.45305) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.18977 3.76283 4.45305 Created 1466 atoms create_atoms CPU = 0.000528097 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.18977 3.76283 4.45305 Created 1466 atoms create_atoms CPU = 0.000461102 secs 1466 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2896 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 17.69 | 17.69 | 17.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8559.6559 0 8559.6559 19191103 1 0 8559.6559 0 8559.6559 19191103 Loop time of 2.77022 on 1 procs for 1 steps with 2896 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 8559.65592544 8559.65592544 8559.65592544 Force two-norm initial, final = 261.743 261.743 Force max component initial, final = 30.8119 30.8119 Final line search alpha, max atom move = 9.44566e-14 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7624 | 2.7624 | 2.7624 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057635 | 0.0057635 | 0.0057635 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002078 | | | 0.08 Nlocal: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25339 ave 25339 max 25339 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: 2.1952e+06 ave 2.1952e+06 max 2.1952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2195204 Ave neighs/atom = 758.012 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.69 | 17.69 | 17.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 8559.6559 0 8559.6559 19191103 12440.158 2 0 8559.6559 0 8559.6559 19191103 12440.158 Loop time of 2.79727 on 1 procs for 1 steps with 2896 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 8559.65592544 8559.65592544 8559.65592544 Force two-norm initial, final = 211000 211000 Force max component initial, final = 149252 149252 Final line search alpha, max atom move = 1.94998e-19 2.91038e-14 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7766 | 2.7766 | 2.7766 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005188 | 0.005188 | 0.005188 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01548 | | | 0.55 Nlocal: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25339 ave 25339 max 25339 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: 2.1952e+06 ave 2.1952e+06 max 2.1952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2195204 Ave neighs/atom = 758.012 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 17.2 | 17.2 | 17.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8559.6559 0 8559.6559 19191103 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2896 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: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25339 ave 25339 max 25339 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: 2.1952e+06 ave 2.1952e+06 max 2.1952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2195204 Ave neighs/atom = 758.012 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) = 17.2 | 17.2 | 17.2 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 8559.6559 8559.6559 28.397315 98.376328 4.4530544 19191103 19191103 19208683 19142382 19222244 1.3721287 712.34314 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2896 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: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25339 ave 25339 max 25339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0976e+06 ave 1.0976e+06 max 1.0976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.1952e+06 ave 2.1952e+06 max 2.1952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2195204 Ave neighs/atom = 758.012 Neighbor list builds = 0 Dangerous builds = 0 2896 8559.65592544312 eV 1.37212873421677 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06