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 -63.8789 0) to (63.8748 63.8789 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62098 5.62098 4.0398 Created 1001 atoms create_atoms CPU = 0.000304937 secs 1001 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62098 5.62098 4.0398 Created 1001 atoms create_atoms CPU = 0.000187874 secs 1001 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 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 1981 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 22 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) = 11.92 | 11.92 | 11.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5634.6887 0 -5634.6887 2150.5678 452 0 -5695.9127 0 -5695.9127 -5028.4633 Loop time of 13.1883 on 1 procs for 452 steps with 1981 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 = -5634.68873196 -5695.91269793 -5695.91269793 Force two-norm initial, final = 39.6276 4.1558e-05 Force max component initial, final = 7.47556 6.71162e-06 Final line search alpha, max atom move = 1 6.71162e-06 Iterations, force evaluations = 452 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.048 | 13.048 | 13.048 | 0.0 | 98.94 Neigh | 0.026968 | 0.026968 | 0.026968 | 0.0 | 0.20 Comm | 0.081193 | 0.081193 | 0.081193 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03192 | | | 0.24 Nlocal: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20489 ave 20489 max 20489 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: 785298 ave 785298 max 785298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785298 Ave neighs/atom = 396.415 Neighbor list builds = 2 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 : 452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.92 | 11.92 | 11.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 452 0 -5695.9127 0 -5695.9127 -5028.4633 32966.783 1452 0 -5696.0349 0 -5696.0349 -2424.1638 32851.645 Loop time of 29.926 on 1 procs for 1000 steps with 1981 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5695.91269793 -5696.0348565 -5696.03485679 Force two-norm initial, final = 94.2896 0.0578112 Force max component initial, final = 76.6358 0.04891 Final line search alpha, max atom move = 0.0118955 0.00058181 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.25 | 29.25 | 29.25 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17915 | 0.17915 | 0.17915 | 0.0 | 0.60 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4969 | | | 1.66 Nlocal: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20468 ave 20468 max 20468 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: 775420 ave 775420 max 775420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775420 Ave neighs/atom = 391.429 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 22 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) = 11.44 | 11.44 | 11.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5696.0349 0 -5696.0349 -2424.1638 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1981 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: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20496 ave 20496 max 20496 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: 795942 ave 795942 max 795942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795942 Ave neighs/atom = 401.788 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) = 11.44 | 11.44 | 11.44 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 -5696.0349 -5696.0349 63.730371 127.75772 4.0348139 -2424.1638 -2424.1638 1.232541 -7271.3415 -2.3823995 2.540958 642.61533 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1981 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: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20496 ave 20496 max 20496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397971 ave 397971 max 397971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795942 ave 795942 max 795942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795942 Ave neighs/atom = 401.788 Neighbor list builds = 0 Dangerous builds = 0 1981 -5696.03485679243 eV 2.54095797548121 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:43