This has been fixed in later revisions, please try 4.1-b4 :) On Sat, 7 Mar 2020, 22:01 Rajesh Thakur, <rajeshthakur.thakur...@gmail.com> wrote:
> Dear All, > I tried to run a Molecular Dynamics (MD) calculation for a one-dimensional > system (Periodic in Z-direction only). In the non-periodic direction, the > distance between the images is greater than 15 Angstrom. Code runs without > any problem for 185 MD steps but then throws an error as following: > outcell: Cell vector modules (Ang) : 27.000000 27.000000 6.090000 > outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 89.9996 > outcell: Cell volume (Ang**3) : 4439.6100 > r,C 334 1336 ia,ja 26 26 > is, tm, old_tm: 2 0 0 1 0 0 -2 > xij - ucell*tm, |V|: 0.00000 0.00000 0.00000 11.50844 > xijo: 0.00000 0.00000 11.50844 ucell: 0.00000 > 0.00000 11.50844 > Error on transfer matrix indices... > Stopping Program from Node: 22 > r,C 770 2344 ia,ja 60 26 > is, tm, old_tm: 3 0 0 2 0 0 -1 > xij - ucell*tm, |V|: -0.00000 0.00000 0.00000 23.01687 > xijo: -0.00000 0.00000 23.01687 ucell: 0.00000 > 0.00000 23.01687 > Error on transfer matrix indices... > Stopping Program from Node: 51 > r,C 328 1778 ia,ja 26 60 > is, tm, old_tm: 2 0 0 -2 0 0 1 > xij - ucell*tm, |V|: 0.00000 -0.00000 0.00000 23.01687 > xijo: 0.00000 -0.00000 -23.01687 ucell: 0.00000 > 0.00000 -23.01687 > Error on transfer matrix indices... > Stopping Program from Node: 21 > This also happened for another 1D structure after running successfully for > a few steps. What could be the possible reason for this error? > Thanks. > > Regards > RAJESH THAKUR > RESEARCH SCHOLAR > DEPARTMENT OF PHYSICS > HPU SHIMLA > 171005 > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
