Re: [votca] domain decomposition

Dear Christoph, It is my misunderstanding during finding ways to solve the domain decomposition error on Stampede. Gromacs suggests optimizing the DD grids and choosing the proper ranks. When standalone mode is ok, I thought that log file might give me some clue about that. Therefore, I

Re: [votca] domain decomposition

Can you explain, what the issue with csg_stat was please? Is there an error? 2016-07-25 12:25 GMT-06:00 Chang Woon Jang : > Dear Christoph, > >Thank you for your reply. Does it mean that I need to set up the > following like > > >--nt number > > > in the in xml

Re: [votca] thermodynamic force functionality removed from VOTCA?

Hi Aoife, I dropped the tf iteration feature, because AdResS got dropped from gromacs (see https://github.com/votca/csg/issues/172) and hence there is no MD backend supporting the iteration anymore. You can still use it with Votca 1.3 (current stable) though, it is just not in master anymore.