Hello Loris, if the issue is with -ftz, I suppose the simplest way to build without it is to use set strict or precise to True in the easyconfig toolchainopts... [1]
Is the developer saying that Siesta relies on not flushing denormals to zero? Miguel [1] https://github.com/easybuilders/easybuild-framework/blob/ff78a54e4c292004fcd35d1d72b48a4cb2d1ead7/easybuild/toolchains/compiler/inteliccifort.py#L57 On Mon, Nov 4, 2019 at 4:20 PM Loris Bennett <loris.benn...@fu-berlin.de> wrote: > Loris Bennett <loris.benn...@fu-berlin.de> 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 loris.benn...@fu-berlin.de >
