From 4cf85ed5f715fc93fe88cabeed08f8dc94fc8e68 Mon Sep 17 00:00:00 2001 From: Marty Kandes Date: Fri, 23 Oct 2020 16:58:13 -0700 Subject: Fix GROMACS to require FFTW when using cuda (#19505) GROMACS still requires a version of FFTW when compiling it to utilize NVIDIA GPUs. In fact, the type of calculation that depends on FFTW -- Particle-Mesh Ewald (PME) -- is generally run on the host system's CPUs, even when GPUs are available. --- var/spack/repos/builtin/packages/gromacs/package.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index bd6649aca1..d33d0cdaf1 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -90,7 +90,7 @@ class Gromacs(CMakePackage): depends_on('plumed@2.5.0:2.5.9~mpi', when='@2018.6+plumed~mpi') depends_on('plumed+mpi', when='+plumed+mpi') depends_on('plumed~mpi', when='+plumed~mpi') - depends_on('fftw-api@3', when='~cuda') + 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:') -- cgit v1.2.3-60-g2f50