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authorAMD Toolchain Support <73240730+amd-toolchain-support@users.noreply.github.com>2020-11-26 20:37:56 +0530
committerGitHub <noreply@github.com>2020-11-26 09:07:56 -0600
commit3252fb05faf7b71f4d101161152a92207bc21c6a (patch)
treeb73a31b9dda2f13ecb328475b61b6d57acfdd10a /var
parent03ff89fee60c012ca3698dadb7e15097cb5b06d0 (diff)
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spack recipe for gromacs with aocc compiler support (#19745)
* spack recipe for gromacs with aocc compiler support Change-Id: I364aab4a0aa2dcd44bc47eb50c81b2d94c99cfbd * Removed arch and other associated compilers flags Added cycle_subcounters variant Co-authored-by: vkallesh <Vijay-teekinavar.Kallesh@amd.com>
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/gromacs/package.py33
1 files changed, 31 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py
index 73f4ffd871..0de3b539c4 100644
--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@@ -2,6 +2,8 @@
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+
class Gromacs(CMakePackage):
"""GROMACS (GROningen MAchine for Chemical Simulations) is a molecular
dynamics package primarily designed for simulations of proteins, lipids
@@ -74,6 +76,10 @@ class Gromacs(CMakePackage):
description='Use the hwloc portable hardware locality library')
variant('lapack', default=False,
description='Enables an external LAPACK library')
+ variant('blas', default=False,
+ description='Enables an external BLAS library')
+ variant('cycle_subcounters', default=False,
+ description='Enables cycle subcounters')
depends_on('mpi', when='+mpi')
# define matching plumed versions
@@ -88,15 +94,17 @@ class Gromacs(CMakePackage):
depends_on('plumed+mpi', when='+plumed+mpi')
depends_on('plumed~mpi', when='+plumed~mpi')
depends_on('fftw-api@3')
+ depends_on('mkl', when='fft=mkl')
depends_on('cmake@2.8.8:3.99.99', type='build')
depends_on('cmake@3.4.3:3.99.99', type='build', when='@2018:')
depends_on('cmake@3.13.0:3.99.99', type='build', when='@master')
depends_on('cmake@3.13.0:3.99.99', type='build', when='%fj')
depends_on('cuda', when='+cuda')
depends_on('lapack', when='+lapack')
+ depends_on('blas', when='+blas')
# TODO: openmpi constraint; remove when concretizer is fixed
- depends_on('hwloc@:1.999', when='+hwloc')
+ depends_on('hwloc@:1.999', when='@:3.0.0')
patch('gmxDetectCpu-cmake-3.14.patch', when='@2018:2019.3^cmake@3.14.0:')
patch('gmxDetectSimd-cmake-3.14.patch', when='@:2017.99^cmake@3.14.0:')
@@ -148,11 +156,19 @@ class Gromacs(CMakePackage):
if '+lapack' in self.spec:
options.append('-DGMX_EXTERNAL_LAPACK:BOOL=ON')
if self.spec['lapack'].libs:
- options.append('-DLAPACK_LIBRARIES={0}'.format(
+ options.append('-DGMX_LAPACK_USER={0}'.format(
self.spec['lapack'].libs.joined(';')))
else:
options.append('-DGMX_EXTERNAL_LAPACK:BOOL=OFF')
+ if '+blas' in self.spec:
+ options.append('-DGMX_EXTERNAL_BLAS:BOOL=ON')
+ if self.spec['blas'].libs:
+ options.append('-DGMX_BLAS_USER={0}'.format(
+ self.spec['blas'].libs.joined(';')))
+ else:
+ options.append('-DGMX_EXTERNAL_BLAS:BOOL=OFF')
+
# Activate SIMD based on properties of the target
target = self.spec.target
if target >= 'zen2':
@@ -221,6 +237,11 @@ class Gromacs(CMakePackage):
else:
options.append('-DGMX_RELAXED_DOUBLE_PRECISION:BOOL=OFF')
+ if '+cycle_subcounters' in self.spec:
+ options.append('-DGMX_CYCLE_SUBCOUNTERS:BOOL=ON')
+ else:
+ options.append('-DGMX_CYCLE_SUBCOUNTERS:BOOL=OFF')
+
if '^mkl' in self.spec:
# fftw-api@3 is provided by intel-mkl or intel-parllel-studio
# we use the mkl interface of gromacs
@@ -234,5 +255,13 @@ class Gromacs(CMakePackage):
else:
# we rely on the fftw-api@3
options.append('-DGMX_FFT_LIBRARY=fftw3')
+ if '^amdfftw' in self.spec:
+ options.append('-DGMX_FFT_LIBRARY=fftw3')
+ options.append(
+ '-DFFTWF_INCLUDE_DIRS={0}'.
+ format(self.spec['amdfftw'].headers.directories[0])
+ )
+ options.append('-DFFTWF_LIBRARIES={0}'.
+ format(self.spec['amdfftw'].libs.joined(';')))
return options