[CP2K:10054] compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0

[Fernan Saiz]

Hi Alfio,
Thanks once again. The library
/apps/openmpi/gcc/6.2.0/3.0.0/lib/libmpi_usempif08.a
exists. Removing the -static flag solved the problem. I also had to add the
library libxcf03.a to the LIB path.

I attach my arch.make in case somebody else wants to use it to compile cp2k
with gcc/6.2.0 and openmpi/3.0.0. I will test it though to ensure that
cp2k.popt runs fine.

Just one more question, in case I decide to use a different openmpi version
installed in my $HOME/progs directory, what changes should I make in my
arch.make so that the compiler knows where to find these libraries?

Thanks,

- Fernan

On Thu, Mar 1, 2018 at 1:19 PM, Alfio Lazzaro <alfio.... at gmail.com>
wrote:

> Good, the output is pretty similar to mine. Then, the next question is:
> which libraries are at /apps/openmpi/gcc/6.2.0/3.0.0/lib. Do you have the
> static library:
>
> /apps/openmpi/gcc/6.2.0/3.0.0/lib/libmpi_usempif08.a
>
> ?
>
> My guess is that your OpenMPI version was not configured to have static
> libraries (see https://www.open-mpi.org/faq/?category=mpi-apps#static-
> mpi-apps), therefore you have to link dynamically. If so, you can just
> remove -static in your arch file (LDFLAGS).
>
> Alfio
>
>
> Il giorno giovedì 1 marzo 2018 13:49:53 UTC+1, Fernan Saiz ha scritto:
>>
>> Hi Alfio,
>> Many thanks for your message. If type mpif90 --showme:link, the screen
>> prompts:
>>
>> -pthread -I/apps/openmpi/gcc/6.2.0/3.0.0/lib -Wl,-rpath
>> -Wl,/apps/openmpi/gcc/6.2.0/3.0.0/lib -Wl,--enable-new-dtags
>> -L/apps/openmpi/gcc/6.2.0/3.0.0/lib -lmpi_usempif08
>> -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi
>>
>> For completeness, I am showing also the distribution information of my
>> Unix cluster:
>>
>> Red Hat Enterprise Linux Server release 6.9
>>
>> Thanks again,
>>
>> - Fernan
>>
>> On Thu, Mar 1, 2018 at 12:38 PM, Alfio Lazzaro <alfi... at gmail.com>
>> wrote:
>>
>>> Hello Fernan,
>>> I'm not sure why the mpiwrapper cannot find the library...
>>> What do you get from:
>>>
>>> mpif90 --showme:link
>>>
>>> ? I assume that you should have the path to the MPI libraries and
>>> -lmpi_usempif08. For instance, my case I have:
>>>
>>> -pthread -I/sw/build/openSUSE/13.1/para/openmpi/openmpi-2.0.1_gcc-5.3.0/lib64
>>> -Wl,-rpath -Wl,/sw/build/openSUSE/13.1/para/openmpi/openmpi-2.0.1_gcc-5.3.0/lib64
>>> -Wl,--enable-new-dtags -L/sw/build/openSUSE/13.1/para
>>> /openmpi/openmpi-2.0.1_gcc-5.3.0/lib64 -lmpi_usempif08
>>> -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi
>>>
>>> You cannot directly link the library since the MPI wrapper does that for
>>> you. I wonder if the problem is in the dynamic/static linking...
>>>
>>> Alfio
>>>
>>>
>>> Il giorno giovedì 1 marzo 2018 13:20:09 UTC+1, Fernan Saiz ha scritto:
>>>>
>>>> Hi,
>>>> I did try to link it but I got the error:
>>>> /usr/bin/ld: attempted static link of dynamic object
>>>> `/apps/openmpi/gcc/6.2.0/3.0.0/lib/libmpi_usempif08.so'
>>>>
>>>> I also tried to link the library
>>>> /usr/bin/ld: attempted static link of dynamic object
>>>> `/apps/openmpi/gcc/6.2.0/3.0.0/lib/libmpi_usempif08.la'
>>>> but I got the following error:
>>>> /apps/openmpi/gcc/6.2.0/3.0.0/lib/libmpi_usempif08.la: file not
>>>> recognized: File format not recognized
>>>>
>>>> Thanks,
>>>>
>>>>
>>>> - Fernan
>>>>
>>>> On Thu, Mar 1, 2018 at 12:10 PM, Jerry Tanoury <jerr... at gmail.com>
>>>> wrote:
>>>>
>>>>> It seems you have commented out your LIB path $(MPI_LIB)/libmpi_usempif08.so,
>>>>> so CP2K is not seeing the library path to libmpi_usempif08.so
>>>>>
>>>>> Best,
>>>>> Jerry
>>>>>
>>>>> On Thu, Mar 1, 2018 at 7:01 AM, Fernan Saiz <fsa... at gmail.com> wrote:
>>>>>
>>>>>> Hi all,
>>>>>> I am trying to compile cp2k with gcc/6.2.0 and openmpi/gcc/6.2.0/
>>>>>> 3.0.0. However, my compilation stops with error /usr/bin/ld: cannot
>>>>>> find -lmpi_usempif08 as shown in the attached file log_compile.txt. I have
>>>>>> load the modules gcc/6.2.0 and openmpi/gcc/6.2.0/3.0.0 and the library
>>>>>> libmpi_usempif08.a shows in the path lib of the opempi compiler. I also
>>>>>> attach my arch.make file. Any help is much appreciated.
>>>>>>
>>>>>> Best regards,
>>>>>>  - Fernan Saiz, PhD
>>>>>> Department of Chemistry
>>>>>> Imperial College London
>>>>>>
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