Somesh Kumar Bhattacharya wrote: > The calculation fails on cineca machines. I don't have any other machine > to test it.
it's too big to be run on a desktop pc. You should first of all find out if the memory is sufficient. > Secondly, I can run a similar calculation of a single H2O molecule in > serial on a desktop. However, when I try to do the same single molecule > H2O on a parallel version, it gives the same segmentation error. how do you know it is "the same"? There are 1001 reasons that can lead to a segmentation fault, insufficient memory being the most obvious. Anyway: please provide a small test that can be run on a desktop PC P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
