VOTCA 1.5 installation

CHRISTINA-ANNA GATSIOU

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Jan 28, 2020, 4:29:12 AM1/28/20

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Hi,

I am trying to build VOTCA 1.5 with gromacs-2020 but I get the following error.

-- Intel(R) MKL could not be found.
-- Found VOTCA_TOOLS: votca_tools
-- Checking for module 'libgromacs_d'
-- Package 'libgromacs_d', required by 'virtual:world', not found
-- Checking for module 'libgromacs'
-- Package 'libgromacs', required by 'virtual:world', not found
-- Looking for c++ gmx_version in /opt/gromacs-2020/lib64/libgromacs.so
-- Looking for c++ gmx_version in /opt/gromacs-2020/lib64/libgromacs.so - found
-- Looking for c++ gmx_is_single_precision in /opt/gromacs-2020/lib64/libgromacs.so
-- Looking for c++ gmx_is_single_precision in /opt/gromacs-2020/lib64/libgromacs.so - found
-- Looking for c++ gmx_is_double_precision in /opt/gromacs-2020/lib64/libgromacs.so
-- Looking for c++ gmx_is_double_precision in /opt/gromacs-2020/lib64/libgromacs.so - not found
CMake Error at csg/CMakeModules/FindGROMACS.cmake:39 (message):
No GMX_VERSION line found in include file
/opt/gromacs-2020/include/gromacs/version.h
Call Stack (most recent call first):
csg/CMakeModules/FindGROMACS.cmake:68 (_GROMACS_GET_VERSION)
csg/CMakeLists.txt:85 (find_package)

I have set MKL off (hoping that it doesn't affect the csg functionality). Is building with GROMACS also necessary ? What are the implications if I set it off?

Best regards,

Christianna

Christoph Junghans

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Jan 28, 2020, 8:11:39 AM1/28/20

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VOTCA-1.5 doesn't support gromacs-2020, you will need to use VOTCA-1.6 for that. However, gromacs-2020 has dropped support for tabulated interactions, so it won't be very useful for you I guess.

Christoph

Best regards,
Christianna

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Christoph Junghans

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Jan 28, 2020, 5:42:39 PM1/28/20

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On Tue, Jan 28, 2020 at 06:11 Christoph Junghans <jung...@votca.org> wrote:

On Tue, Jan 28, 2020, 02:29 CHRISTINA-ANNA GATSIOU <christian...@gmail.com> wrote:
Hi,

I am trying to build VOTCA 1.5 with gromacs-2020 but I get the following error.

-- Intel(R) MKL could not be found.
-- Found VOTCA_TOOLS: votca_tools
-- Checking for module 'libgromacs_d'
-- Package 'libgromacs_d', required by 'virtual:world', not found
-- Checking for module 'libgromacs'
-- Package 'libgromacs', required by 'virtual:world', not found
-- Looking for c++ gmx_version in /opt/gromacs-2020/lib64/libgromacs.so
-- Looking for c++ gmx_version in /opt/gromacs-2020/lib64/libgromacs.so - found
-- Looking for c++ gmx_is_single_precision in /opt/gromacs-2020/lib64/libgromacs.so
-- Looking for c++ gmx_is_single_precision in /opt/gromacs-2020/lib64/libgromacs.so - found
-- Looking for c++ gmx_is_double_precision in /opt/gromacs-2020/lib64/libgromacs.so
-- Looking for c++ gmx_is_double_precision in /opt/gromacs-2020/lib64/libgromacs.so - not found
CMake Error at csg/CMakeModules/FindGROMACS.cmake:39 (message):
No GMX_VERSION line found in include file
/opt/gromacs-2020/include/gromacs/version.h
Call Stack (most recent call first):
csg/CMakeModules/FindGROMACS.cmake:68 (_GROMACS_GET_VERSION)
csg/CMakeLists.txt:85 (find_package)

I have set MKL off (hoping that it doesn't affect the csg functionality). Is building with GROMACS also necessary ? What are the implications if I set it off?
VOTCA-1.5 doesn't support gromacs-2020, you will need to use VOTCA-1.6 for that. However, gromacs-2020 has dropped support for tabulated interactions, so it won't be very useful for you I guess.

https://redmine.gromacs.org/issues/1347 is the upstream issue, please comment on it.

Christoph

Christoph

Best regards,
Christianna

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

CHRISTINA-ANNA GATSIOU

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Jan 29, 2020, 6:22:34 AM1/29/20

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What would be a suitable gromacs version for VOTCA 1.5.1 ?

Best regards,

Christianna

Christoph

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Christoph Junghans

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Jan 29, 2020, 8:28:54 AM1/29/20

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On Wed, Jan 29, 2020, 04:22 CHRISTINA-ANNA GATSIOU <christian...@gmail.com> wrote:

What would be a suitable gromacs version for VOTCA 1.5.1 ?

For example Gromacs-2019.5.

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