Loris Bennett <[email protected]> writes: > Hi, > > We have Siesta/4.1-b4-intel-2018b installed via EB. A user of mine > informs me that the same version of Siesta with the same input, but I > assume not installed via EB, runs fine on an HPC system at DTU, but not > on our machine. He contacted a Siesta co-developer, also at DTU, and > got the following response: > > "" > NICK: Yes, this is bad. Since it errors out during the SCF cycle there is > definitely something fishy going on. > Could you ask them to recompile Siesta with these intel flags: > -m64 -fPIC -O2 -xHost -prec-div -prec-sqrt -fp-model source -qopt-prefetch > > (they should try without -ftz) > "" > > Does this seem plausible? If so, would a patch be the easiest way of > tweaking the compile flags to build a test version? If so, which > variables should I overwrite?
Does anyone have any thoughts on the above, or can at least confirm that the EB version works fine for them? Regards Loris -- Dr. Loris Bennett (Mr.) ZEDAT, Freie Universität Berlin Email [email protected]
