[CP2K-user] [CP2K:16756] CP2K non zero-code detected

[Moser Mario]

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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