2 files changed, 7 insertions, 2 deletions
diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
index b3a95034ca54..fe4d965b7778 100644
--- a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
+++ b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
@@ -19,6 +19,10 @@
 , cpuAcceleration ? null
 }:
 
+
+# CUDA is only implemented for single precission
+assert enableCuda -> singlePrec;
+
 let
   inherit (cudaPackages.cudaFlags) cudaCapabilities dropDot;
 
@@ -75,6 +79,7 @@ in stdenv.mkDerivation rec {
     lapack
   ] ++ lib.optional enableMpi mpi
   ++ lib.optionals enableCuda [
+    cudaPackages.cuda_cccl
     cudaPackages.cuda_cudart
     cudaPackages.libcufft
     cudaPackages.cuda_profiler_api
diff --git a/pkgs/applications/science/molecular-dynamics/lammps/default.nix b/pkgs/applications/science/molecular-dynamics/lammps/default.nix
index a6dc8592ae3c..db27bb188cf5 100644
--- a/pkgs/applications/science/molecular-dynamics/lammps/default.nix
+++ b/pkgs/applications/science/molecular-dynamics/lammps/default.nix
@@ -46,14 +46,14 @@
 stdenv.mkDerivation (finalAttrs: {
   # LAMMPS has weird versioning convention. Updates should go smoothly with:
   # nix-update --commit lammps --version-regex 'stable_(.*)'
-  version = "2Aug2023_update2";
+  version = "2Aug2023_update3";
   pname = "lammps";
 
   src = fetchFromGitHub {
     owner = "lammps";
     repo = "lammps";
     rev = "stable_${finalAttrs.version}";
-    hash = "sha256-E918Jv6RAfXmHxyHZos2F7S8HFWzU6KjxDwXYNAYFMY=";
+    hash = "sha256-jx0hkiYxQlnE2sa4WTvluEgphF//sNbK91VGAQJMwjw=";
   };
   preConfigure = ''
     cd cmake