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? Cheers, Loris -- Dr. Loris Bennett (Mr.) ZEDAT, Freie Universität Berlin Email [email protected]
