[PLUMED] [package list]

PLUMED/2.8.0-cpeCray-22.08-noPython (PLUMED-2.8.0-cpeCray-22.08-noPython.eb)

Install with the EasyBuild-user module:

eb PLUMED-2.8.0-cpeCray-22.08-noPython.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider PLUMED/2.8.0-cpeCray-22.08-noPython.

EasyConfig:

# by Ward Poelmans <wpoely86@gmail.com>
# Modified by Luca Marsella (CSCS)
# Adapted by Kurt Lust (kurt.lust@uantwerpen.be) for the LUMI consortium
easyblock = 'ConfigureMake'

local_Boost_version =        '1.79.0'        # https://www.boost.org/
local_GSL_version =          '2.7.1'         # https://ftp.gnu.org/gnu/gsl/
local_zlib_version =         '1.2.12'        # https://zlib.net/

local_PLUMED2_8_version =    '2.8.0'         # https://github.com/plumed/plumed2/releases

name =          'PLUMED'
version =       local_PLUMED2_8_version
versionsuffix = '-noPython'

homepage = 'https://www.plumed.org'

whatis = [
    'Description: PLUMED - LUgin for MolEcular Dynamics'
]
description = """
PLUMED is an open source library for free energy calculations in molecular
systems which works together with some of the most popular molecular dynamics
engines.

Free energy calculations can be performed as a function of many order parameters
with a particular focus on biological problems, using state of the art methods
such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.

The software, written in C++, can be easily interfaced with both fortran and
C/C++ codes.

NOTES:
  * This module does not include the optional VMD plugins.
  * This module does not include support for XDR
  * This module does not use optimized BLAS and LAPACK libraries due to
    crashes when linking with  the Cray PE BLAS libraries. This may have a
    significant negative performance impact for some computations.
  * The module provides the bash function plumed-completion to enable command
    line completion. Note that unloading the module will not disable command
    completion again.

This module is compiled with support for huge pages via the cray-hugepages modules.
Using those can significantly lower the cost of memory access. However, to benefit
from this you will have to load a suitable cray-hugepages module, e.g.,
$ module load cray-hugepages8M
However, if the size is too large, you may get out-of-memory messages due to memory
fragmentation. Hence it may require some experimenting to find the optimal page
size.
"""

toolchain = {'name': 'cpeCray', 'version': '22.08'}
toolchainopts = {'usempi': 'True'}

source_urls = ['https://github.com/%(namelower)s/plumed2/archive/']
sources =     ['v%(version)s.tar.gz']
checksums =   ['8357eca6f280125037ad4e7c427f96f2af2f60ddfedce1a2e36e1e1cc3bff32b']

builddependencies = [
    ('buildtools',         '%(toolchain_version)s', '', True), # For CMake
    ('craype-hugepages8M', EXTERNAL_MODULE),
]

dependencies = [
    ('cray-fftw', EXTERNAL_MODULE),
    ('Boost',     local_Boost_version),
    ('zlib',      local_zlib_version),
    ('GSL',       local_GSL_version,   '-OpenMP'), # Using the OpenMP version was likely the cause of trouble in previous versions of the EasyConfig.
]

configopts  = '--enable-modules=all --exec-prefix=%(installdir)s '
configopts += '--enable-boost_graph --enable-boost_serialization '
# We need to disable Cray BLAS and LAPACK as it crashed PLUMED...
configopts += '--disable-external-blas --disable-external-lapack '
configopts += '--enable-mpi --enable-fftw '
configopts += '--enable-gsl --disable-python '
configopts += '--enable-asmjit '
# Disable features that we do not have, avoids warnings
configopts += '--disable-xdrfile '

sanity_check_paths = {
    'files': ['bin/%(namelower)s', 'lib/libplumedKernel.so', 'lib/libplumed.so'],
    'dirs':  ['lib/%(namelower)s'],
}

# Check if the requested features are indeed enabled. It turns out the the return code
# of plumed config has can actually be used for that easily. And it would also catch
# the crashes that we had when compiling with Cray BLAS.
sanity_check_commands = [
    'plumed --no-mpi config has mpi',
    'plumed --no-mpi config has fftw',
    'plumed --no-mpi config has zlib',
    'plumed --no-mpi config has gsl',
    'plumed --no-mpi config has boost_graph',
    'plumed --no-mpi config has boost_serialization',
    'plumed --no-mpi config has asmjit',
]

modextrapaths = {
    'PLUMED_KERNEL': 'lib/libplumedKernel.so',
    'PLUMED_ROOT':   'lib/%(namelower)s',
}

local_bash_completion = """
[==[
  _plumed() { eval "$(plumed --no-mpi completion 2>/dev/null)";} ;
  complete -F _plumed -o default plumed
]==]
"""

local_csh_completion = '"echo \'Not implemented\'"'

modluafooter = """
set_shell_function( 'plumed-completion', %(bash_completion)s, %(csh_completion)s )
""" % {
    'bash_completion': local_bash_completion,
    'csh_completion':  local_csh_completion,
}

moduleclass = 'chem'

[PLUMED] [package list]