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 -77.1596 0) to (44.5458 77.1596 6.98534) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.57233 5.90262 6.98534 Created 1466 atoms create_atoms CPU = 0.000836849 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.57233 5.90262 6.98534 Created 1466 atoms create_atoms CPU = 0.000720024 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 23 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2906 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 = 7 23 2 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) = 16.51 | 16.51 | 16.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8389.6383 0 -8389.6383 1953.3037 108 0 -8462.168 0 -8462.168 -3917.36 Loop time of 8.76943 on 1 procs for 108 steps with 2906 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8389.63834162 -8462.16027918 -8462.16800072 Force two-norm initial, final = 43.0278 0.281636 Force max component initial, final = 9.97688 0.0336695 Final line search alpha, max atom move = 1 0.0336695 Iterations, force evaluations = 108 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5155 | 8.5155 | 8.5155 | 0.0 | 97.10 Neigh | 0.20813 | 0.20813 | 0.20813 | 0.0 | 2.37 Comm | 0.0318 | 0.0318 | 0.0318 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01405 | | | 0.16 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24744 ave 24744 max 24744 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: 1.93435e+06 ave 1.93435e+06 max 1.93435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1934352 Ave neighs/atom = 665.641 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.51 | 16.51 | 16.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -8462.168 0 -8462.168 -3917.36 48019.179 111 0 -8462.2502 0 -8462.2502 -2421.5808 47920.733 Loop time of 0.290421 on 1 procs for 3 steps with 2906 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8462.16800072 -8462.2494035 -8462.25016546 Force two-norm initial, final = 85.6972 0.351211 Force max component initial, final = 82.7143 0.178426 Final line search alpha, max atom move = 0.000123896 2.21062e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28726 | 0.28726 | 0.28726 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002332 | | | 0.80 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24751 ave 24751 max 24751 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: 1.93424e+06 ave 1.93424e+06 max 1.93424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1934244 Ave neighs/atom = 665.604 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 23 2 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8462.2502 0 -8462.2502 -2421.5808 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24756 ave 24756 max 24756 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: 1.9364e+06 ave 1.9364e+06 max 1.9364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1936396 Ave neighs/atom = 666.344 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) = 16.03 | 16.03 | 16.03 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 -8462.2502 -8462.2502 44.459576 154.31929 6.9845416 -2421.5808 -2421.5808 -0.6928533 -7270.0143 5.9648015 2.5697547 1537.7576 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24756 ave 24756 max 24756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 968198 ave 968198 max 968198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.9364e+06 ave 1.9364e+06 max 1.9364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1936396 Ave neighs/atom = 666.344 Neighbor list builds = 0 Dangerous builds = 0 2906 -8462.25016546416 eV 2.56975468521251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09