[CP2K-user] [CP2K:19574] graph compilation

Victor Volkov volkovskr at gmail.com
Sun Nov 26 13:20:54 UTC 2023
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> Did you consider instead of installing and using CP2K with Cygwin
<https://www.cp2k.org/howto:compile_on_windows_with_cygwin> to use a
Windows Subsystem for Linux (WSL) as suggested?

Dear Matthias:
I was working to try to install CP2K under WLS ubuntu.
The standard protocol
using
git clone --recursive https://github.com/cp2k/cp2k.git cp2k
make ARCH=Darwin-gfortran VERSION=sopt
does not work - the installer is not universal: it cannot find directories,
it cannot find gfortran.
(Comparatively, miniconda and amber-tools are universal.)

However, on YouTube there is a description
to do
sudo apt install cp2k.

This does work, but it installs the retired version 6.1
and it is not clear where its location, neither how to deal with it.

Curiously, ubuntu tells that (wherever it is) it is popt.
I never was able to compile popt under Cygwin.

Somewhere on pc there is this cp2k.popt package, but it is not clear
if this can be used to generate graph and how.
I will explore this: even the outdated dummy soft, still it might help to
plot FES
:-)

Best,
Victor








On Tue, Nov 21, 2023 at 12:49 PM Krack Matthias <matthias.krack at psi.ch>
wrote:

> Dear Victor
>
>
>
> Did you consider instead of installing and using CP2K with Cygwin
> <https://www.cp2k.org/howto:compile_on_windows_with_cygwin> to use a
> Windows Subsystem for Linux (WSL) as suggested?
>
>
>
> Best
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor
> Volkov <volkovskr at gmail.com>
> *Date: *Tuesday, 21 November 2023 at 09:40
> *To: *cp2k at googlegroups.com <cp2k at googlegroups.com>
> *Subject: *Re: [CP2K:19535] graph compilation
>
> Dear Mattheas:
>
> while still trying to make fes,
>
> I managed to get this response
>
>
>
> $ make ARCH=Cygwin-x86_64-gfortran VERSION=sopt fes
> Discovering programs ...
> Version sopt is now an alias for ssmp with OMP_NUM_THREADS=1.
> Removing stale archives for ssmp ...
> Resolving dependencies for ssmp ...
> make -C /cp2k2023/cp2k/exts/dbcsr -f
> /cp2k2023/cp2k/exts/build_dbcsr/Makefile \
>    ARCHFILE=/cp2k2023/cp2k/arch/Cygwin-x86_64-gfortran.ssmp \
>    LIBDIR=/cp2k2023/cp2k/lib/Cygwin-x86_64-gfortran/ssmp/exts/dbcsr \
>    OBJDIR=/cp2k2023/cp2k/obj/Cygwin-x86_64-gfortran/ssmp/exts/dbcsr \
>    USE_ACCEL="" \
>    ACC="" \
>    ACCFLAGS=""
> Removing stale archives ...
> Resolving dependencies ...
>
>
>
> However,
>
> I do not find any executable to be generated neither in
>
> cp2k\exe\Cygwin-x86_64-gfortran
>
> nor in
>
> cp2k\exe
>
>
>
> May be something is inconsistent about the ssmp file - below I provide its
> content.
>
> Would you give a hint?
>
>
>
> Thank you.
>
> Victor
>
>
>
> **************
>
> CC       = gcc
> CPP      =
> AR       = ar -r
>
> FC       = gfortran -fopenmp
> LD       = gfortran -fopenmp
>
> CFLAGS = -fopenmp -funroll-loops -ftree-vectorize -march=native
> -mtune=native
>
> DFLAGS   = -D__GFORTRAN -D__FFTW3 -D__LIBINT -D__LIBXC -fopenmp
>
> FCFLAGS  = -g -O2 -funroll-loops -ftree-vectorize -march=native
> -ffree-form $(DFLAGS) -fopenmp
> FCFLAGS  = -ffree-form -ffree-line-length-none -fno-omit-frame-pointer
> FCFLAGS += -I/usr/include -I/usr/local/include
> -I/libint-v2.6.0-cp2k-lmax-7/include
> FCFLAGS += -fbacktrace -std=f2008 -Wl,--stack,4194304
>
> LDFLAGS  = $(FCFLAGS)
>
> LIBS    =  -llapack -lblas -lint2 -lxc -lxcf03 -ldl -ldbghelp -lstdc++
> LIBS   +=  -lgsl -lz -ldl -lm -fopenmp -fopenmp-simd
> LIBS   +=  -L/usr/local/lib
> LIBS   +=  /lib/gcc/x86_64-pc-cygwin/7.4.0/libstdc++.a
> LIBS   +=  /lib/gcc/x86_64-pc-cygwin/7.4.0/libgomp.dll.a
> LIBS   +=  /lib/libgsl.dll.a /lib/libmpi.dll.a
> LIBS   +=  /lib/liblapack.dll.a /lib/libblas.dll.a /lib/libhdf5.dll.a
> /lib/libhdf5_hl.dll.a
> LIBS   +=  /lib/libfftw3.dll.a /lib/libfftw3_omp.dll.a
> /lib/libfftw3_threads.dll.a -llapack -lblas
> LIBS   +=  /lib/libfftw3f.dll.a /lib/libfftw3f_omp.dll.a
> /lib/libfftw3f_threads.dll.a
> LIBS   +=  /lib/libfftw3l.dll.a /lib/libfftw3l_omp.dll.a
> /lib/libfftw3l_threads.dll.a
> LIBS   +=  /usr/local/lib/libint2.a /usr/local/lib/libfftw3.a
> /usr/local/lib/libfftw3_threads.a
> LIBS   +=  /usr/local/lib/libxc.a /usr/local/lib/libxcf03.a
> /usr/local/lib/libxcf90.a
>
> OBJECTS_ARCHITECTURE = machine_gfortran.o
>
>
>
>
>
>
>
>
>
> On Thu, Jul 6, 2023 at 8:29 PM Krack Matthias <matthias.krack at psi.ch>
> wrote:
>
> That should work, Victor. No clue, why it doesn’t create graph.<VERSION>.
>
> Do you have any file in exe/Linux…/ ?
>
> Does
>
> make ARCH=Linux-x86-64-gfortran VERSION=sopt execlean
> make ARCH=Linux-x86-64-gfortran VERSION=sopt fes
>
> trigger any compiler/linker output?
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor
> Volkov <volkovskr at gmail.com>
> *Date: *Thursday, 6 July 2023 at 19:18
> *To: *cp2k at googlegroups.com <cp2k at googlegroups.com>
> *Subject: *Re: [CP2K:19070] graph compilation
>
> This runs make, indeed,
>
> but it seems an idle run:
>
> I do not see neither fes.sopt nor graph.sopt
>
> to be generated in the exe directory.
>
> :-)
>
> Victor
>
>
>
>
>
> On Thu, Jul 6, 2023 at 7:59 PM Krack Matthias <matthias.krack at psi.ch>
> wrote:
>
> Dear Victor
>
>
>
> Try just
>
>
>
> make ARCH=Linux-x86-64-gfortran VERSION=sopt fes
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor
> Volkov <volkovskr at gmail.com>
> *Date: *Thursday, 6 July 2023 at 18:46
> *To: *cp2k at googlegroups.com <cp2k at googlegroups.com>
> *Subject: *Re: [CP2K:19069] graph compilation
>
> Dear Matthias:
>
> good evening.
>
> Sorry to bother in the graph compilation.
>
>
>
> Having the CP2K response, as I copy below,
>
> what should I add to the arch file
>
> ...
>
> or something else?
>
> Thank you.
>
>
>
> Best,
>
> Victor
>
>
>
> $ make fes.sopt ARCH=Linux-x86-64-gfortran VERSION=sopt
>
> Discovering programs ...
> make: *** No rule to make target 'fes.sopt'.  Stop.
>
>
>
> On Wed, Jun 28, 2023 at 10:22 AM Krack Matthias <matthias.krack at psi.ch>
> wrote:
>
> Hi Victor
>
>
>
> The binary graph.<VERSION> is created by default when CP2K is built. So,
> you should find it after a successful CP2K build in the folder
> cp2k/exe/<ARCH>/ where also the cp2k binary is stored. You can create it
> selectively via the make target “fes”, e.g. by “make ARCH=… VERSION=… fes”.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor
> Volkov <volkovskr at gmail.com>
> *Date: *Tuesday, 27 June 2023 at 21:14
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:18999] graph compilation
>
> Dear developers:
>
> sorry to bother.
>
>
>
> CP2K instructs that graph.sopt should be compiled on its own.
>
> I found three F-files on git, and copied them
>
> and placed into created graph directory.
>
>
>
> When I tried to use gfortran, it started but with errors: please, see
> below.
>
> If possible, would you hint how to compile this tool?
>
>
>
> I run under both, Cygwin and WLS-Ubuntu.
>
>
>
> Thank you.
>
> Victor
>
>
>
>  gfortran graph.f -o graph.sopt
> graph.f:18:1:
>  PROGRAM graph
>  1
> Error: Non-numeric character in statement label at (1)
> graph.f:18:1:
>  PROGRAM graph
>  1
> Error: Unclassifiable statement at (1)
>
>
>
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