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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -61.1373 0) to (61.1332 61.1373 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53828 4.53828 4.0398 Created 918 atoms create_atoms CPU = 0.000255108 secs 918 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53828 4.53828 4.0398 Created 918 atoms create_atoms CPU = 0.000133991 secs 918 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 11 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1810 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5160.7479 0 -5160.7479 -98.081401 443 0 -5198.7421 0 -5198.7421 -6393.6939 Loop time of 12.5732 on 1 procs for 443 steps with 1810 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 = -5160.74794538 -5198.74210878 -5198.74210878 Force two-norm initial, final = 21.7368 1.77618e-07 Force max component initial, final = 4.31949 2.70526e-08 Final line search alpha, max atom move = 1 2.70526e-08 Iterations, force evaluations = 443 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 99.06 Neigh | 0.011964 | 0.011964 | 0.011964 | 0.0 | 0.10 Comm | 0.07692 | 0.07692 | 0.07692 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02976 | | | 0.24 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19056 ave 19056 max 19056 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: 732608 ave 732608 max 732608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732608 Ave neighs/atom = 404.756 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 : 443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 443 0 -5198.7421 0 -5198.7421 -6393.6939 30197.659 1443 0 -5199.1313 0 -5199.1313 -1505.9673 29998.157 Loop time of 28.853 on 1 procs for 1000 steps with 1810 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5198.74210878 -5199.13127491 -5199.13127491 Force two-norm initial, final = 141.921 0.00470922 Force max component initial, final = 114.646 0.00293342 Final line search alpha, max atom move = 0.459177 0.00134696 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.191 | 28.191 | 28.191 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1745 | 0.1745 | 0.1745 | 0.0 | 0.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4879 | | | 1.69 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19094 ave 19094 max 19094 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: 708624 ave 708624 max 708624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708624 Ave neighs/atom = 391.505 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5199.1313 0 -5199.1313 -1505.9673 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19122 ave 19122 max 19122 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: 728072 ave 728072 max 728072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728072 Ave neighs/atom = 402.25 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) = 11.01 | 11.01 | 11.01 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 -5199.1313 -5199.1313 60.691912 122.27457 4.0422913 -1505.9673 -1505.9673 0.15554056 -4518.1648 0.10738679 2.4937527 570.88513 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19122 ave 19122 max 19122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364036 ave 364036 max 364036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 728072 ave 728072 max 728072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728072 Ave neighs/atom = 402.25 Neighbor list builds = 0 Dangerous builds = 0 1810 -5199.13127491145 eV 2.49375270753732 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:41