On Tue, 5 Oct 2021, Strube, Alexandre wrote:
Hi,
actually, I have not much of a clue what this
CP2K-7.1-foss-2020b.eb/cp2k.py are specifically referring to
combined with a pretty meaningless error message.
Anyway, Alain is probably right that the DFLAGS are incorrectly
set in this CP2K-7.1-foss-2020b.eb/cp2k.py .
But a few remarks might by in place:
* it is fairly useless to automatically add values to the DFLAGS
(cp2k.py), if these values are never referenced (D__FFTMKL,
-D__BLACS -D__FFTSG).
They occasionally change and are not fixed for ethernity.
* the correct DFLAGS are
DFLAGS = -D__parallel -D__SCALAPACK -D__LIBXSMM
-D__LIBINT -D__LIBXC -D__INTEL -D__FFTW3 -D__PLUMED2 -D__ELPA=202011
if linked to libint, libxc, libxsmm , mkl (with fftw3), plumed and
elpa and scalapack; __MKL is defined via mkl.
* you need to apply the attached patch, otherwise
you might end up in a runtime error.
* Finally, dbcsr is no longer integrated into cp2k.
Hence, one has to make sure that it is copied into the
correct directory and patch defaults in the local
dbcsr makefile (for 2.1.0 it is attached).
Best,
Thomas
Our local CP2K expert, Dr. Thomas Müller, has a number of remonstrances about
easybuild’s cp2k build- Perhaps it would be
interesting if he join the discussion, so I’m CC’ing him.
On 5. Oct 2021, at 09:32, Alan O'Cais <[email protected]> wrote:
I think Åke is right from looking at
https://groups.google.com/g/cp2k/c/H7K8vR3vEto . You probably need that flag to
trigger the linking to the fftw3_threads library.
On Tue, 5 Oct 2021 at 09:16, Åke Sandgren <[email protected]> wrote:
You do know that there is a CP2K-7.1-foss-2020b-psmp.eb available already?
that one also have toolchainopts openmp=true
On 10/5/21 8:58 AM, Loris Bennett wrote:
> Hi,
>
> I am trying to build CP2K 7.1 via
>
> CP2K-7.1-foss-2020b.eb
>
> whereby we use the following in a hook
>
> # Build PSMP variant of CP2K
> ##################################################
>
> if self.name == 'CP2K':
> self.cfg['type'] = 'psmp'
> self.log.info("[pre-configure hook] Added type =\"=psmp\"")
> return
>
> I get the following error:
>
>
/trinity/shared/easybuild/build/CP2K/7.1/foss-2020b/cp2k-7.1/lib/Linux-x86-64-foss/psmp/libcp2kfft.a(fftw3_lib.o):fftw3_lib.F90
:function __fftw3_lib_MOD_fftw3_create_plan_3d: error: undefined
reference to 'dfftw_plan_with_nthreads_'
>
> Any ideas what might be causing this?
>
> Cheers,
>
> Loris
>
--
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: [email protected] Phone: +46 90 7866134 Fax: +46 90-580 14
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se
--
Dr. Alan O'Cais
E-CAM Software Manager
Juelich Supercomputing Centre
Forschungszentrum Juelich GmbH
52425 Juelich, Germany
Phone: +49 2461 61 5213
Fax: +49 2461 61 6656
E-mail: [email protected]
WWW: http://www.fz-juelich.de/ias/jsc/EN
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
Forschungszentrum Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Volker Rieke
Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender),
Karsten Beneke (stellv. Vorsitzender), Dr. Astrid Lambrecht,
Prof. Dr. Frauke Melchior
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
-----------------------------------------------------------
Dr. Thomas Mueller
Institute for Advanced Simulation (IAS)
Juelich Supercomputing Centre (JSC)
Phone: +49-2461-61-3175
Fax: +49-2461-61-6656
E-mail: [email protected]
WWW: http://www.fz-juelich.de/jsc/
JSC is the coordinator of the
John von Neumann Institute for Computing (NIC)
and member of the
Gauss Centre for Supercomputing (GCS)
-----------------------------------------------------------
--- src/pw/fft/fftw3_lib.F_orig 2020-01-24 11:26:42.751462151 +0100
+++ src/pw/fft/fftw3_lib.F 2020-01-24 11:26:08.503738878 +0100
@@ -119,6 +119,7 @@
! Now check if we have a real FFTW3 library, or are using MKL wrappers
+#if defined (__MKL) && defined (__FFTW3)
!$ IF (fftw3_is_mkl_wrapper() .and. omp_get_max_threads() .gt. 1) THEN
! If we are not using the Intel compiler, there is no way to tell which
! MKL version is in use, so fail safe...
@@ -145,6 +146,7 @@
!$ "Now exiting..."
!$ ENDIF
!$ ENDIF
+#endif
#else
MARK_USED(wisdom_file)
#endif
--- dbcsr-2.1.0/.cp2k/Makefile.orig 2021-08-26 16:02:19.043671326 +0200
+++ dbcsr-2.1.0/.cp2k/Makefile 2021-08-26 16:06:18.547637870 +0200
@@ -53,8 +53,7 @@
MAKEFILE := $(DBCSRCP2K)/Makefile
LIBDIR := $(DBCSRHOME)/lib
OBJDIR := $(DBCSRHOME)/obj
-TOOLSDIR := $(DBCSRHOME)/tools
-FYPPEXE := $(TOOLSDIR)/build_utils/fypp/bin/fypp
+FYPPEXE := $(DBCSRHOME)/../../tools/build_utils/fypp
SRCDIR := $(DBCSRHOME)/src
TESTSDIR := $(DBCSRHOME)/tests
INCLUDEMAKE :=
