[CP2K-user] [CP2K:19539] graph compilation

[Krack Matthias]

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<mailto: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<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Victor Volkov <volkovskr at gmail.com<mailto:volkovskr at gmail.com>>
Date: Thursday, 6 July 2023 at 19:18
To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto: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<mailto: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<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Victor Volkov <volkovskr at gmail.com<mailto:volkovskr at gmail.com>>
Date: Thursday, 6 July 2023 at 18:46
To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto: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<mailto: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<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Victor Volkov <volkovskr at gmail.com<mailto:volkovskr at gmail.com>>
Date: Tuesday, 27 June 2023 at 21:14
To: cp2k <cp2k at googlegroups.com<mailto: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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