Package Details: cp2k 7.1.0-4

Git Clone URL: https://aur.archlinux.org/cp2k.git (read-only, click to copy)
Package Base: cp2k
Description: A quantum chemistry and solid state physics software package
Upstream URL: https://www.cp2k.org
Keywords: DFT
Licenses: GPL2
Conflicts: cp2k-bin, cp2k-data, cp2k-git
Provides: cp2k
Submitter: dviktor
Maintainer: dviktor (a.kudelin)
Last Packager: dviktor
Votes: 1
Popularity: 0.000030
First Submitted: 2019-04-22 19:01
Last Updated: 2020-08-25 17:03

Latest Comments

a.kudelin commented on 2020-06-07 14:09

There are some troubles when compiling DBCSR library using fresh GCC 10.1, opened Github issue: https://github.com/cp2k/dbcsr/issues/351

dviktor commented on 2020-03-08 18:36

@a.kudelin, yes, you're right. Because it is already MPI-enabled then we only need for plumed-mpi. So we can find for -name "plumed-mpi" directly

a.kudelin commented on 2020-03-08 17:17

Actually, you can just switch to P100 whose kernel performance should be close to RTX2070. I'll think how to choose the most suitable kernel set automatically in the next release, 7.1.0-2. Regarding plumed it would be the most appropriate if we set plumed-mpi as the only available, because MPI-parallelism is already enabled in cp2k. What's your opinion?

dviktor commented on 2020-02-10 15:01

While entering build() the following error occurs:

==> Starting build()...
Discovering programs ...
/opt/buildcache/makepkg/cp2k/src/cp2k-7.1.0/arch/cuda_plumed.psmp:57: /usr/lib/plumed-mpi
plumed/src/lib/Plumed.inc: No such file or directory
make[2]: *** No rule to make target '/usr/lib/plumed-mpi
plumed/src/lib/Plumed.inc'.  Stop.
make[1]: *** [/opt/buildcache/makepkg/cp2k/src/cp2k-7.1.0/Makefile:123: psmp] Error 2
make: *** [Makefile:118: all] Error 2

It's because I have both versions of Plumed installed: serial and MPI. $_plumed then contains the following:

plumed-mpi
plumed

I assume only MPI version is needed so we can change -name "plumed*" to the -name "plumed-mpi" during pre-configuration

Also what about GPU version set? Now it's hardcoded to the K20X, however, every user can have other GPUs (e. g. I have RTX 2070 Super)

a.kudelin commented on 2020-01-28 14:28

Hi,
I haven't well tested it yet, but here are samples that appear to be working:
https://pastebin.com/93Sk1Mrx
https://pastebin.com/nhpdu6x4
You can finish them of wait for me to do it, supposedly up to 10 Feb.

dviktor commented on 2020-01-27 21:55

ping. libint2 builds fine

a.kudelin commented on 2020-01-17 03:00

Yep, it is. I almost have PKGBUILD updated to 7.1.0 including DBCSR 2.0.1, but the completion will require rebuilding libint2 first. The naive compilation of libint2 isn't working because it lacks FORTRAN interface and other flags CP2K needs. I will finish and publish my work next weekend.

dviktor commented on 2020-01-16 13:18

Seems like DBCSR is now distributed as git submodule

hfp commented on 2019-12-02 13:39

libxsmm support might be nice

The package is already available: https://aur.archlinux.org/packages/libxsmm/

a.kudelin commented on 2019-04-23 11:58

It's worth to include support for MPI parallelism to gain up to 30% additional performance. Libraries containing tools for calculation of XC functionals and exact exchange, LIBXC and LIBINT, are crucial to get the true power and flexibility of CP2K unlike plumed or cuda. Your PKGBUILD doesn't support regtesting, so you can add it with:

check() { cd $srcdir/$pkgname/tools/regtesting ./do_regtest -cp2kdir ../.. -nosvn -version $_version -arch $_arch -nobuild }

where _arch=basic _version=ssmp in your terms.

I have been working with this program on Arch for a long time and have tried a lot of ways to write my best PKGBUILD. You may get some ideas from that: https://pastebin.com/j7EhYjYi https://pastebin.com/4uZbSqbn One thing I haven't managed yet is testing on the first installation when /usr/share/cp2k/data doesn't exist.