mkandes
commented
1 year ago We need to begin by updating the GROMACS Spack package currently available to include the latest versions of GROMACS.
[mkandes@login01 ~]$ spack --version
0.17.3
[mkandes@login01 ~]$ which spack
alias spack='spack --config-scope /home/mkandes/.spack/0.17.3/gpu/b/'
spack ()
{
: this is a shell function from: /cm/shared/apps/spack/0.17.3/gpu/b/share/spack/setup-env.sh;
: the real spack script is here: /cm/shared/apps/spack/0.17.3/gpu/b/bin/spack;
_spack_shell_wrapper "$@";
return $?
}
[mkandes@login01 ~]$ spack info gromacs
CMakePackage: gromacs
Description:
GROMACS (GROningen MAchine for Chemical Simulations) is a molecular
dynamics package primarily designed for simulations of proteins, lipids
and nucleic acids. It was originally developed in the Biophysical
Chemistry department of University of Groningen, and is now maintained
by contributors in universities and research centers across the world.
GROMACS is one of the fastest and most popular software packages
available and can run on CPUs as well as GPUs. It is free, open source
released under the GNU General Public License. Starting from version
4.6, GROMACS is released under the GNU Lesser General Public License.
Homepage: http://www.gromacs.org
Maintainers: @junghans @marvinbernhardt
Externally Detectable:
False
Tags:
None
Preferred version:
2021.3 https://ftp.gromacs.org/gromacs/gromacs-2021.3.tar.gz
Safe versions:
master [git] https://github.com/gromacs/gromacs.git on branch master
2021.3 https://ftp.gromacs.org/gromacs/gromacs-2021.3.tar.gz
2021.2 https://ftp.gromacs.org/gromacs/gromacs-2021.2.tar.gz
2021.1 https://ftp.gromacs.org/gromacs/gromacs-2021.1.tar.gz
2021 https://ftp.gromacs.org/gromacs/gromacs-2021.tar.gz
2020.6 https://ftp.gromacs.org/gromacs/gromacs-2020.6.tar.gz
2020.5 https://ftp.gromacs.org/gromacs/gromacs-2020.5.tar.gz
2020.4 https://ftp.gromacs.org/gromacs/gromacs-2020.4.tar.gz
2020.3 https://ftp.gromacs.org/gromacs/gromacs-2020.3.tar.gz
2020.2 https://ftp.gromacs.org/gromacs/gromacs-2020.2.tar.gz
2020.1 https://ftp.gromacs.org/gromacs/gromacs-2020.1.tar.gz
2020 https://ftp.gromacs.org/gromacs/gromacs-2020.tar.gz
2019.6 https://ftp.gromacs.org/gromacs/gromacs-2019.6.tar.gz
2019.5 https://ftp.gromacs.org/gromacs/gromacs-2019.5.tar.gz
2019.4 https://ftp.gromacs.org/gromacs/gromacs-2019.4.tar.gz
2019.3 https://ftp.gromacs.org/gromacs/gromacs-2019.3.tar.gz
2019.2 https://ftp.gromacs.org/gromacs/gromacs-2019.2.tar.gz
2019.1 https://ftp.gromacs.org/gromacs/gromacs-2019.1.tar.gz
2019 https://ftp.gromacs.org/gromacs/gromacs-2019.tar.gz
2018.8 https://ftp.gromacs.org/gromacs/gromacs-2018.8.tar.gz
2018.5 https://ftp.gromacs.org/gromacs/gromacs-2018.5.tar.gz
2018.4 https://ftp.gromacs.org/gromacs/gromacs-2018.4.tar.gz
2018.3 https://ftp.gromacs.org/gromacs/gromacs-2018.3.tar.gz
2018.2 https://ftp.gromacs.org/gromacs/gromacs-2018.2.tar.gz
2018.1 https://ftp.gromacs.org/gromacs/gromacs-2018.1.tar.gz
2018 https://ftp.gromacs.org/gromacs/gromacs-2018.tar.gz
2016.6 https://ftp.gromacs.org/gromacs/gromacs-2016.6.tar.gz
2016.5 https://ftp.gromacs.org/gromacs/gromacs-2016.5.tar.gz
2016.4 https://ftp.gromacs.org/gromacs/gromacs-2016.4.tar.gz
2016.3 https://ftp.gromacs.org/gromacs/gromacs-2016.3.tar.gz
5.1.5 https://ftp.gromacs.org/gromacs/gromacs-5.1.5.tar.gz
5.1.4 https://ftp.gromacs.org/gromacs/gromacs-5.1.4.tar.gz
5.1.2 https://ftp.gromacs.org/gromacs/gromacs-5.1.2.tar.gz
4.6.7 https://ftp.gromacs.org/gromacs/gromacs-4.6.7.tar.gz
4.5.5 https://ftp.gromacs.org/gromacs/gromacs-4.5.5.tar.gz
Deprecated versions:
None
Variants:
Name [Default] When Allowed values Description
============================== ==== ==================== ================
blas [off] -- on, off Enables an
external BLAS
library
build_type [RelWithDebInfo] [, ] Debug, Release, The build type
RelWithDebInfo, to build
MinSizeRel,
Reference,
RelWithAssert,
Profile
cuda [off] -- on, off Enable CUDA
support
cycle_subcounters [off] -- on, off Enables cycle
subcounters
double [off] -- on, off Produces a
double precision
version of the
executables
hwloc [on] -- on, off Use the hwloc
portable
hardware
locality library
ipo [off] -- on, off CMake
interprocedural
optimization
lapack [off] -- on, off Enables an
external LAPACK
library
mdrun_only [off] -- on, off Enables the
build of a cut-
down version of
libgromacs
and/or the mdrun
program
mpi [on] -- on, off Activate MPI
support (disable
for Thread-MPI
support)
nosuffix [off] -- on, off Disable default
suffixes
opencl [off] -- on, off Enable OpenCL
support
openmp [on] -- on, off Enables OpenMP
at configure
time
plumed [off] -- on, off Enable PLUMED
support
relaxed_double_precision [off] -- on, off GMX_RELAXED_DOUB
LE_PRECISION,
use only for
Fujitsu PRIMEHPC
shared [on] -- on, off Enables the
build of shared
libraries
sycl [off] -- on, off Enable SYCL
support
Installation Phases:
cmake build install
Build Dependencies:
blas cmake cuda fftw-api hwloc lapack mpi plumed sycl
Link Dependencies:
blas cuda fftw-api hwloc lapack mpi plumed sycl
Run Dependencies:
None
Virtual Packages:
None
[mkandes@login01 ~]$
https://sdsc.zendesk.com/agent/tickets/29944 https://sdsc.zendesk.com/agent/tickets/26289