From c5e9667d46fd627f08e0baec42cf2631687aac91 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Aleix=20Bon=C3=A9?= <aleix.boneribo@bsc.es>
Date: Tue, 7 Oct 2025 14:21:29 +0200
Subject: [PATCH] gromacs: fixes

---
 pkgs/gromacs/default.nix | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/pkgs/gromacs/default.nix b/pkgs/gromacs/default.nix
index c7fa2fdf..3565768e 100644
--- 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"