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Gromacs 2018.3 MPI, remove Gromacs from SandBox

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Caubet Serrabou Marc
2018-10-18 14:35:57 +02:00
parent 9d067a6f42
commit 0b52dac4c6
6 changed files with 13 additions and 52 deletions
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2
MPI/gromacs/2018/variants Normal file
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@@ -0,0 +1,2 @@
gromacs/2018.3_sp unstable gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6
gromacs/2018.3_dp unstable gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6

18
MPI/gromacs/build
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@@ -3,17 +3,19 @@
pbuild::set_download_url "http://ftp.gromacs.org/pub/$P/$P-${V_PKG}.tar.gz"
pbuild::add_to_group 'MPI'
pbuild::install_docfiles \
AUTHORS \
COPYING \
README
pbuild::install_docfiles ACKNOWLEDGMENTS COPYING MANIFEST README.txt
pbuild::pre_configure() {
pbuild::add_configure_args "-DCMAKE_BUILD_TYPE=RELEASE"
pbuild::add_configure_args "-DGMX_MPI=on"
pbuild::add_configure_args "-DGMX_GPU=off"
pbuild::add_configure_args "-DGMX_SIMD=SSE2"
if pbuild::use_flag dp ; then
pbuild::add_configure_args "-DGFMX_DOUBLE=on"
else # pbuild::use_flag sp
pbuild::add_configure_args "-DGFMX_DOUBLE=off"
fi
pbuild::add_configure_args "-DGMX_GPU=off"
# To remove: pbuild::add_configure_args "-DGMX_SIMD=SSE2"
pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on"
}

3
MPI/gromacs/modulefile
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@@ -3,7 +3,7 @@
module-whatis "GROMACS is a versatile package to perform molecular dynamics"
module-url "http://www.gromacs.org/"
module-license "See PREFIX/share/doc/COPYING"
module-maintainer "Antonio Benedetto <antonio.benedetto@psi.ch>"
module-maintainer "Marc Caubet <marc.caubet@psi.ch>"
module-help "
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
the Newtonian equations of motion for systems with hundreds to millions of
@@ -15,4 +15,3 @@ GROMACS is extremely fast at calculating the nonbonded interactions (that
usually dominate simulations) many groups are also using it for research on
non-biological systems, e.g. polymers.
"

21
SandBox/gromacs/build
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@@ -1,21 +0,0 @@
#!/usr/bin/env modbuild
pbuild::set_download_url "http://ftp.gromacs.org/pub/$P/$P-${V_PKG}.tar.gz"
pbuild::add_to_group 'SandBox'
pbuild::install_docfiles ACKNOWLEDGMENTS COPYING MANIFEST README.txt
pbuild::pre_configure() {
pbuild::add_configure_args "-DCMAKE_BUILD_TYPE=RELEASE"
pbuild::add_configure_args "-DGMX_MPI=on"
if pbuild::use_flag dp ; then
pbuild::add_configure_args "-DGFMX_DOUBLE=on"
fi
if pbuild::use_flag sp ; then
pbuild::add_configure_args "-DGFMX_DOUBLE=off"
fi
pbuild::add_configure_args "-DGMX_GPU=off"
pbuild::add_configure_args "-DGMX_BUILD_OWN_FFTW=on"
}

3
SandBox/gromacs/files/variants
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@@ -1,3 +0,0 @@
gromacs/2018.3_dp unstable gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6
gromacs/2018.3_sp unstable gcc/8.2.0 openmpi/3.1.1 Python/2.7.14 b:cmake/3.9.6

18
SandBox/gromacs/modulefile
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@@ -1,18 +0,0 @@
#%Module1.0
module-whatis "GROMACS is a versatile package to perform molecular dynamics"
module-url "http://www.gromacs.org/"
module-license "See PREFIX/share/doc/COPYING"
module-maintainer "Marc Caubet <marc.caubet@psi.ch>"
module-help "
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
the Newtonian equations of motion for systems with hundreds to millions of
particles.
It is primarily designed for biochemical molecules like proteins, lipids and
nucleic acids that have a lot of complicated bonded interactions, but since
GROMACS is extremely fast at calculating the nonbonded interactions (that
usually dominate simulations) many groups are also using it for research on
non-biological systems, e.g. polymers.
"