gromacs: fixes

2025-10-07 14:21:29 +02:00 · 2025-10-07 14:21:29 +02:00 · c5e9667d46
commit c5e9667d46
parent c4b74a7cd8
1 changed files with 3 additions and 0 deletions
--- a/pkgs/gromacs/default.nix
+++ b/pkgs/gromacs/default.nix
@ -94,6 +94,8 @@ stdenv'.mkDerivation rec {
  ++ lib.optional enablePlumed plumed
  ++ lib.optionals enableCuda [ cudaPackages.cuda_nvcc ];

+  env.MKLROOT = intelPackages.mkl;
+
  buildInputs = [
    fftw
    perl
@ -143,6 +145,7 @@ stdenv'.mkDerivation rec {
  )
  ++ (lib.optionals enableSYCL [
    "-DGMX_GPU=SYCL"
+    "-DGMX_OPENMP=OFF" # TODO: enable OpenMP with SYCL?
  ])
  ++ lib.optionals enableCuda [
    "-DGMX_GPU=CUDA"