install votca-ctp / GROMACS_2023

[Daniele Fazzi]

Dear All,

I am trying to compile votca-ctp on a linux server (Ubuntu 22.04), however I am getting errors related to GROMACS (despite libraries are correctly linked).

The GROMACS version I have is 2023 and I was able to succesfully compile VOTCA (xtp, csg modules) but not ctp.

The general error I get is:

CMake Error at /usr/share/cmake-3.22/Modules/FindPackageHandleStandardArgs.cmake:230 (message):
  Could NOT find GROMACS: Found unsuitable version "200003", but required is
  at least "20160000" (found /usr/local/gromacs/lib/libgromacs_d.so)
Call Stack (most recent call first):
  /usr/share/cmake-3.22/Modules/FindPackageHandleStandardArgs.cmake:592 (_FPHSA_FAILURE_MESSAGE)
  csg/CMakeModules/FindGROMACS.cmake:115 (find_package_handle_standard_args)
  csg/CMakeLists.txt:85 (find_package)

Could you please provide any suggestion?

Should I install an older version of GROMACS? 

On previous machines VOTCA-CTP is running smoothly with GROMACS 2020.1, for example.

Any suggestion is more than welcome.

Thank you very much.

Bests,

Daniele

[Christoph Junghans]

You will have to port
https://github.com/votca/votca/commit/8d408051cb7e03064e62f3a5eaf9ef70dd76fa71

Christoph

>
> Thank you very much.
>
> Bests,
>
> Daniele
>
>

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Christoph Junghans
Web: http://www.compphys.de

[Daniele Fazzi]

Dear Christoph,

Dear All,

thank you very much for your reply.

Unfrotunately, also this change in the CMakeLists.txt file does not solve the problem.

The problem is not in compiling VOTCA (xtp, csg), which is OK,  rather VOTCA-CTP.

I tried to reinstall GROMACS (2023) (double precision, API),  but I am still getting an error when compiling votca-ctp.

Here my installation script:

prefix=path
git clone https://gitlab.mpcdf.mpg.de/votca/votca.git
mkdir build; cd build
cmake -DCMAKE_INSTALL_PREFIX=${prefix} -DGROMACS_INCLUDE_DIR=/usr/local/gromacs/include/ -DGROMACS_LIBRARY=/usr/local/gromacs/lib/libgromacs.so -S ..
make -j 16 install

and here the error I got:

CMake Error at /usr/share/cmake-3.22/Modules/FindPackageHandleStandardArgs.cmake:230 (message):
  Could NOT find GROMACS: Found unsuitable version "200003", but required is

  at least "20160000" (found /usr/local/gromacs/lib/libgromacs.so)

Call Stack (most recent call first):
  /usr/share/cmake-3.22/Modules/FindPackageHandleStandardArgs.cmake:592 (_FPHSA_FAILURE_MESSAGE)
  csg/CMakeModules/FindGROMACS.cmake:115 (find_package_handle_standard_args)
  csg/CMakeLists.txt:85 (find_package)

I enclosed the CMakeOutput.log and CMakeError.log.

I am sure I am missing something minor, however I can not find it as for now :-)

I am sorry for bothering and I would very much appreciate any suggestion.

Thank you very much for your time.

Bests,

Daniele

[Christoph Junghans]

On Wed, Feb 28, 2024 at 8:29 AM Daniele Fazzi <dfaz...@gmail.com> wrote:
>
> Dear Christoph,
> Dear All,
>
> thank you very much for your reply.
>
> Unfrotunately, also this change in the CMakeLists.txt file does not solve the problem.
> The problem is not in compiling VOTCA (xtp, csg), which is OK, rather VOTCA-CTP.
>
> I tried to reinstall GROMACS (2023) (double precision, API), but I am still getting an error when compiling votca-ctp.
>
> Here my installation script:
> prefix=path
> git clone https://gitlab.mpcdf.mpg.de/votca/votca.git
> mkdir build; cd build
> cmake -DCMAKE_INSTALL_PREFIX=${prefix} -DGROMACS_INCLUDE_DIR=/usr/local/gromacs/include/ -DGROMACS_LIBRARY=/usr/local/gromacs/lib/libgromacs.so -S ..
> make -j 16 install
>
> and here the error I got:
> CMake Error at /usr/share/cmake-3.22/Modules/FindPackageHandleStandardArgs.cmake:230 (message):
> Could NOT find GROMACS: Found unsuitable version "200003", but required is
> at least "20160000" (found /usr/local/gromacs/lib/libgromacs.so)
> Call Stack (most recent call first):
> /usr/share/cmake-3.22/Modules/FindPackageHandleStandardArgs.cmake:592 (_FPHSA_FAILURE_MESSAGE)
> csg/CMakeModules/FindGROMACS.cmake:115 (find_package_handle_standard_args)
> csg/CMakeLists.txt:85 (find_package)
>
>
> I enclosed the CMakeOutput.log and CMakeError.log.
>
> I am sure I am missing something minor, however I can not find it as for now :-)
> I am sorry for bothering and I would very much appreciate any suggestion.

Try: https://gitlab.mpcdf.mpg.de/votca/votca/-/merge_requests/4

Christoph

> To view this discussion on the web visit https://groups.google.com/d/msgid/votca-ctp/25a3c3e4-af67-43f5-b535-e6f37fdcb63cn%40googlegroups.com.

[Daniele Fazzi]

Dear Christoph,

thank you very much for your suggestion and sorry for my late reply.
The link you provided seems to work, and I could compile it without any error.
I will test it in the following days.

Many thanks.

Bests,

Daniele

Il giorno lun 11 mar 2024 alle ore 03:06 Christoph Junghans
<jung...@votca.org> ha scritto:

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