Re: [easybuild] EB/EC for CP2K 7.1?

2020-05-29 Thread André Gemünd
By the way, make check runs through for me if I add a second parameter to --with-max-am (--with-max-am=%d,%d). I wonder how that works for cp2k, because they don't have that (took the hint from the compile script in libint). Greetings André - Am 29. Mai 2020 um 18:05 schrieb Andre Gemuend

Re: [easybuild] EB/EC for CP2K 7.1?

2020-05-29 Thread André Gemünd
Hi Kenneth, in fact, I think I misunderstood the prebuilt packages and the build process. I seems we first need to build the libint compiler, then the export library, then build that. The libint configure that is available after autogen.sh doesn't even know "--enable-fortran". Only the export

Re: [easybuild] EB/EC for CP2K 7.1?

2020-05-29 Thread Luca Marsella
Hi Kenneth, I have built CP2K 7.1 with the toolchains CrayGNU and CrayIntel using CUDA and without it (I did not use the CP2K easyblock, but just MakeCp with the CP2K architecture file loaded as a patch) at CSCS. For Libint, I switched to Libint-CP2K to make it work smoothly, you can find

Re: [easybuild] EB/EC for CP2K 7.1?

2020-05-29 Thread Kenneth Hoste
On 29/05/2020 12:37, André Gemünd wrote: Hi Kenneth, I'm currently trying with the following and its building since roughly 2 hours, on a single core though although it was called with -j 32. I'm seeing the same thing, I'm not sure you can make it build in parallel... I also tried with

Re: [easybuild] EB/EC for CP2K 7.1?

2020-05-29 Thread André Gemünd
Hi Kenneth, I'm currently trying with the following and its building since roughly 2 hours, on a single core though although it was called with -j 32. easyblock = 'ConfigureMake' name = 'Libint' version = '2.6.0' homepage = 'https://github.com/evaleev/libint' description = """Libint library is

Re: [easybuild] EB/EC for CP2K 7.1?

2020-05-29 Thread Kenneth Hoste
On 29/05/2020 10:46, André Gemünd wrote: Hi Kenneth, thanks for that. I'm at a similar point but using foss-2020a. I also wanted to do Intel afterwards, but I thought I'd start with foss because I had some very weird errors with CP2k and Intel in the past. I'm currently looking more closely

Re: [easybuild] EB/EC for CP2K 7.1?

2020-05-29 Thread Loris Bennett
Dear André and Kenneth, I haven't been following this up - the user who wanted it didn't nag me enough and now seems to be happy using 6.1 (despite it supposedly having a bug which was fixed in 7.1). But I'll have a go at building with the PRs. Cheers, Loris Kenneth Hoste writes: > We have