[CP2K-user] [CP2K:16758] CP2K non zero-code detected

Moser Mario mosermauer at gmail.com
Tue Mar 22 15:01:49 UTC 2022
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I just did , it started fine but i ended up with my initial problem that is 
: CP2K non zero-code detected   (configure.log attached)
i understand what you mean but i really need to be able to install with gpu 
because my next step after successfully running it on my station with the 
Turing GPU(i want to do some tutorials before trying out bigger systems)
 i will need to install this on a GPU cluster that have nvidia A4 cards.

So you reckon i can compile it with cpu only and still link it to gromacs 
after ? (im really looking forward to be able to do simulations, i hope we 
can find a solution)





Le mardi 22 mars 2022 à 15:15:49 UTC+1, Matthias Krack a écrit :

> Hi
>
>  
>
> You can try V100 (though you have Turing GPU). No clue, if that will work. 
> I suggest to compile without GPU support in the first step. If you have 
> just one consumer graphics card, it is most likely not worth the effort.
>
>  
>
> Matthias 
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Moser Mario <moser... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Tuesday, 22 March 2022 at 14:53
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:16756] CP2K non zero-code detected
>
>  
>
> Hello again,
>
> i tried and it doesn't work i get error messages when using --enable-cuda  
> (i enter : sudo ./install_cp2k_toolchain.sh  --enable-cuda), it says i have 
> to specify "--gpu-ver".
>
> In the list of gpu options i don't know which one to use (i have a 2080Ti 
> at the lab) but i don't know how to find out which one has a similar 
> architecture with it ( Available options are: K20X, K40, K80, P100, V100, 
> Mi50, Mi100, no.).
>
> I can't chose "no" option because the script literally says "if Cuda = 
> true and gpu-ver = no, then exit".
>
>  
>
> Best regards.
>
>  
>
> Mario
>
> Le mardi 22 mars 2022 à 10:05:53 UTC+1, Matthias Krack a écrit :
>
> Hi Mario
>
>  
>
> If you want to build CP2K with GPU support enabled, then you have to 
> specify that already with the install_cp2k_toolchain.sh command by adding 
> the appropriate flags like –enable-cuda 
> <https://github.com/cp2k/cp2k/blob/master/tools/toolchain/install_cp2k_toolchain.sh#L132> 
> and/or ---gpu-ver=<your GPU> 
> <https://github.com/cp2k/cp2k/blob/master/tools/toolchain/install_cp2k_toolchain.sh#L104>. 
> The arch files for the make run will then be created for such a target 
> platform.
>
>  
>
> HTH
>
>  
>
> Matthias 
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Moser Mario <moser... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Monday, 21 March 2022 at 23:44
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:16750] CP2K non zero-code detected
>
>  
>
> Thank you very much that actually helped.
>
>  
>
> I had a successfull toolchain script message at the end (attached).
>
> So now i created a cp2k/arch directory in my /home/moser and i was about 
> to proceed and follow the steps after the toolchain script.
>
> But to build cp2k you have to enter this :  make –j 16 
> ARCH=Linux-x86-64-gfortran VERSION=popt but -j# gives the number of cpu 
> cores and i
>
> would like to use cp2k with gpu (my goal is to install CP2K first then 
> link it with GROMACS to have the new GROMACS/CP2K interface from CP2K 9.1)
>
>  
>
> and so i went here : 
> https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems 
> and i don't understand 
>
> where i have to enter all these instructions (is it in prompt or do i have 
> to modify a file ?). Also is it necessary to do all of this if i want to 
> perform gpu calculations with GROMACS/CP2K
>
> or after linking GROMACS with CP2K i will be able to use gpu with standard 
> GROMACS commands ?
>
>  
>
> Sorry for the troubles, im not used to install QM softwares.
>
>  
>
> Best regards.
>
>  
>
> Mario
>
>  
>
>  
>
>  
>
> Le mardi 15 mars 2022 à 09:32:48 UTC+1, Matthias Krack a écrit :
>
> Hi Mario
>
>  
>
> Instead of the system installation, you can try to install mpich (or 
> openmpi) with the toolchain by adding the flag --with-mpich=install (or 
> --with-openmpi=install).
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Moser 
> Mario
> *Sent:* Monday, March 14, 2022 7:02 PM
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:16710] CP2K non zero-code detected
>
>  
>
> Hello dear cp2k users,
>
> im encountering a problem when trying to install the latest version of 
> CP2K 9.1, i get  an  error message when using the  sudo 
> /.install_cp2k_toolchain.sh.
>
>  
>
> Do you know what i could do to fix this ? (configure.log file attached)
>
> these are the last few lines of the log file : 
>
>  
>
> checking how to hardcode library paths into programs... immediate
> checking whether stripping libraries is possible... yes
> checking if libtool supports shared libraries... yes
> checking whether to build shared libraries... no
> checking whether to build static libraries... yes
> checking for ranlib... (cached) ranlib
> checking for ocamlbuild... no
> checking for mpicc... mpicc
> checking for MPI_Init... no
> checking for MPI_Init in -lmpi... no
> checking for MPI_Init in -lmpich... no
> configure: error: could not find mpi library for --enable-mpi
>
>  
>
> Im trying to install GROMACS/CP2K interface to be able to perform QM/MM 
> biomolecular simulations but im stuck on installation...
>
>  
>
> Best regards looking forward to any advice you could give me.
>
>  
>
> Mario
>
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checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking whether make supports nested variables... yes
checking whether to enable maintainer-specific portions of Makefiles... no
checking build system type... x86_64-pc-linux-gnu
checking host system type... x86_64-pc-linux-gnu
checking for gcc... gcc
checking whether the C compiler works... yes
checking for C compiler default output file name... a.out
checking for suffix of executables... 
checking whether we are cross compiling... no
checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking whether gcc accepts -g... yes
checking for gcc option to accept ISO C89... none needed
checking whether gcc understands -c and -o together... yes
checking whether make supports the include directive... yes (GNU style)
checking dependency style of gcc... gcc3
checking for C compiler vendor... gnu
checking for gcc option to accept ISO C99... none needed
checking for gcc option to accept ISO Standard C... (cached) none needed
checking whether ln -s works... yes
checking whether make sets $(MAKE)... (cached) yes
checking how to print strings... printf
checking for a sed that does not truncate output... /bin/sed
checking for grep that handles long lines and -e... /bin/grep
checking for egrep... /bin/grep -E
checking for fgrep... /bin/grep -F
checking for ld used by gcc... /usr/bin/ld
checking if the linker (/usr/bin/ld) is GNU ld... yes
checking for BSD- or MS-compatible name lister (nm)... /usr/bin/nm -B
checking the name lister (/usr/bin/nm -B) interface... BSD nm
checking the maximum length of command line arguments... 1572864
checking how to convert x86_64-pc-linux-gnu file names to x86_64-pc-linux-gnu format... func_convert_file_noop
checking how to convert x86_64-pc-linux-gnu file names to toolchain format... func_convert_file_noop
checking for /usr/bin/ld option to reload object files... -r
checking for objdump... objdump
checking how to recognize dependent libraries... pass_all
checking for dlltool... dlltool
checking how to associate runtime and link libraries... printf %s\n
checking for ar... ar
checking for archiver @FILE support... @
checking for strip... strip
checking for ranlib... ranlib
checking command to parse /usr/bin/nm -B output from gcc object... ok
checking for sysroot... no
checking for a working dd... /bin/dd
checking how to truncate binary pipes... /bin/dd bs=4096 count=1
checking for mt... mt
checking if mt is a manifest tool... no
checking how to run the C preprocessor... gcc -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking for dlfcn.h... yes
checking for objdir... .libs
checking if gcc supports -fno-rtti -fno-exceptions... no
checking for gcc option to produce PIC... -fPIC -DPIC
checking if gcc PIC flag -fPIC -DPIC works... yes
checking if gcc static flag -static works... yes
checking if gcc supports -c -o file.o... yes
checking if gcc supports -c -o file.o... (cached) yes
checking whether the gcc linker (/usr/bin/ld -m elf_x86_64) supports shared libraries... yes
checking dynamic linker characteristics... GNU/Linux ld.so
checking how to hardcode library paths into programs... immediate
checking whether stripping libraries is possible... yes
checking if libtool supports shared libraries... yes
checking whether to build shared libraries... no
checking whether to build static libraries... yes
checking for ranlib... (cached) ranlib
checking for ocamlbuild... no
checking for mpicc... mpicc
checking for MPI_Init... no
checking for MPI_Init in -lmpi... no
checking for MPI_Init in -lmpich... no
configure: error: could not find mpi library for --enable-mpi
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