[CP2K-user] [CP2K:16761] CP2K non zero-code detected

[Moser Mario]

I installed libtool (was missing apparently) and trying again right now.

Le mardi 22 mars 2022 à 17:03:04 UTC+1, Moser Mario a écrit :

> Yes i figured out i had forgotten it ... but when added i still had the 
> same non zero code error but with ELPA (configure.log and make.log attached)
>
> Mario
> Le mardi 22 mars 2022 à 16:28:21 UTC+1, Matthias Krack a écrit :
>
>> It’s strange that you get again the same error. Did you add the 
>> –with-mpich=install flag?
>>
>> I would first try to get a CPU version of CP2K alone and then one with 
>> GROMACS working before building with GPU support.
>>
>>  
>>
>> M.
>>
>>  
>>
>> *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 16:02
>> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
>> *Subject: *Re: [CP2K:16758] CP2K non zero-code detected
>>
>>  
>>
>> 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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