diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 10 |
1 files changed, 10 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index e49dad2ef9..68fcd7c693 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -87,6 +87,7 @@ class Gromacs(CMakePackage, CudaPackage): description="Produces a double precision version of the executables", ) variant("plumed", default=False, description="Enable PLUMED support") + variant("cufftmp", default=False, when="+cuda+mpi", description="Enable Multi GPU FFT support") variant("opencl", default=False, description="Enable OpenCL support") variant("sycl", default=False, description="Enable SYCL support") variant("nosuffix", default=False, description="Disable default suffixes") @@ -249,6 +250,8 @@ class Gromacs(CMakePackage, CudaPackage): depends_on("cp2k@8.1:", when="+cp2k") depends_on("dbcsr", when="+cp2k") + depends_on("nvhpc", when="+cufftmp") + patch("gmxDetectCpu-cmake-3.14.patch", when="@2018:2019.3^cmake@3.14.0:") patch("gmxDetectSimd-cmake-3.14.patch", when="@5.0:2017^cmake@3.14.0:") @@ -478,6 +481,13 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): options.append("-DGMX_CP2K:BOOL=ON") options.append("-DCP2K_DIR:STRING={0}".format(self.spec["cp2k"].prefix)) + if "+cufftmp" in self.spec: + options.append("-DGMX_USE_CUFFTMP=ON") + options.append( + f'-DcuFFTMp_ROOT={self.spec["nvhpc"].prefix}/Linux_{self.spec.target.family}' + + f'/{self.spec["nvhpc"].version}/math_libs' + ) + # Activate SIMD based on properties of the target target = self.spec.target if target >= "zen4": |