diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index 829fbf86a0..3e3b7e12fc 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -2,20 +2,33 @@ BootStrap: docker
 From: ubuntu:18.04
 
 %environment
-    export PATH=/usr/lib/ccache:/usr/local/cuda-11.4/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.4
-    export CUDA_PATH=/usr/local/cuda-11.4
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.4/lib64:/opt/rocm/lib:/opt/rocm-4.3.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.4/lib64/stubs
+    export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
+    export CUDADIR=/usr/local/cuda-11.5
+    export CUDA_PATH=/usr/local/cuda-11.5
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
+    export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
     apt-get upgrade --no-install-recommends -y
 
-    apt-get install -y --no-install-recommends curl libnuma-dev gnupg
+    apt-get install -y --no-install-recommends curl wget libnuma-dev gnupg ca-certificates
+    apt-get install --no-install-recommends -y software-properties-common
 
-    curl -sL http://repo.radeon.com/rocm/apt/debian/rocm.gpg.key | apt-key add -
-    printf "deb [arch=amd64] http://repo.radeon.com/rocm/apt/debian/ xenial main" > /etc/apt/sources.list.d/rocm.list
+    ###########################################################################
+    # Latest CMake
+    ###########################################################################
+
+    wget -O - https://apt.kitware.com/keys/kitware-archive-latest.asc 2>/dev/null | gpg --dearmor - | tee /etc/apt/trusted.gpg.d/kitware.gpg >/dev/null
+    apt-add-repository 'deb https://apt.kitware.com/ubuntu/ bionic main'
+    apt update
+    apt install -y cmake
+
+    ###########################################################################
+    # ROCm 4.5
+    ###########################################################################
+    wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb
+    apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb
 
     apt-get update
     apt-get install --no-install-recommends -y \
@@ -23,11 +36,18 @@ From: ubuntu:18.04
         file \
         sudo \
         libelf1 \
-        rocm-dev \
-        rocm-libs \
         build-essential
 
-    apt-get install --no-install-recommends -y software-properties-common
+    amdgpu-install --usecase=rocm --no-dkms -y
+
+    ###########################################################################
+    # ROCm hipCUB
+    ###########################################################################
+    apt-get install -y hipcub-dev
+
+    ###########################################################################
+    # Common Software
+    ###########################################################################
     add-apt-repository ppa:openkim/latest
     apt-get update
     apt-get install --no-install-recommends -y \
@@ -104,7 +124,7 @@ From: ubuntu:18.04
     add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
     apt-get update
 
-    export CUDA_PKG_VERSION=11.4
+    export CUDA_PKG_VERSION=11.5
 
     apt-get install -y --no-install-recommends \
         cuda-libraries-${CUDA_PKG_VERSION} \
@@ -125,19 +145,6 @@ From: ubuntu:18.04
     mkdir -p /etc/OpenCL/vendors
     echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
 
-    ###########################################################################
-    # ROCm hipCUB
-    ###########################################################################
-
-    export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    git clone -b release/rocm-rel-4.3 https://github.com/ROCmSoftwarePlatform/hipCUB.git
-    mkdir hipCUB/build
-    cd hipCUB/build
-    CXX=hipcc cmake -D BUILD_TEST=off ..
-    make
-    make package
-    make install
-
 
     ###########################################################################
     # KIM-API
diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def
index 79b8dac45c..f925e4ebd7 100644
--- a/tools/singularity/ubuntu18.04_nvidia.def
+++ b/tools/singularity/ubuntu18.04_nvidia.def
@@ -1,5 +1,5 @@
 BootStrap: docker
-From: nvidia/cuda:11.4.1-devel-ubuntu18.04
+From: nvidia/cuda:11.4.2-devel-ubuntu18.04
 
 %post
     export DEBIAN_FRONTEND=noninteractive
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index 3576af93c4..abb43f46df 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -2,21 +2,23 @@ BootStrap: docker
 From: ubuntu:20.04
 
 %environment
-    export PATH=/usr/lib/ccache:/usr/local/cuda-11.4/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.4
-    export CUDA_PATH=/usr/local/cuda-11.4
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.4/lib64:/opt/rocm/lib:/opt/rocm-4.3.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.4/lib64/stubs
+    export PATH=/usr/lib/ccache:/usr/local/cuda-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
+    export CUDADIR=/usr/local/cuda-11.5
+    export CUDA_PATH=/usr/local/cuda-11.5
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
+    export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
     apt-get upgrade --no-install-recommends -y
 
-    apt-get install -y --no-install-recommends curl libnuma-dev gnupg
+    apt-get install -y --no-install-recommends curl wget libnuma-dev gnupg ca-certificates
 
-    curl -sL http://repo.radeon.com/rocm/apt/debian/rocm.gpg.key | apt-key add -
-    # AMD is using xenial folder also for focal
-    printf "deb [arch=amd64] http://repo.radeon.com/rocm/apt/debian/ xenial main" > /etc/apt/sources.list.d/rocm.list
+    ###########################################################################
+    # ROCm 4.5
+    ###########################################################################
+    wget https://repo.radeon.com/amdgpu-install/21.40/ubuntu/focal/amdgpu-install-21.40.40500-1_all.deb
+    apt-get install -y ./amdgpu-install-21.40.40500-1_all.deb
 
     apt-get update
     apt-get install --no-install-recommends -y \
@@ -24,10 +26,18 @@ From: ubuntu:20.04
         file \
         sudo \
         libelf1 \
-        rocm-dev \
-        rocm-libs \
         build-essential
 
+    amdgpu-install --usecase=rocm --no-dkms -y
+
+    ###########################################################################
+    # ROCm hipCUB
+    ###########################################################################
+    apt-get install -y hipcub-dev
+
+    ###########################################################################
+    # Common Software
+    ###########################################################################
     apt-get install --no-install-recommends -y software-properties-common
     add-apt-repository ppa:openkim/latest
     apt-get update
@@ -87,6 +97,7 @@ From: ubuntu:20.04
         valgrind \
         gdb \
         zstd \
+        libyaml-cpp-dev \
         libkim-api-dev \
         openkim-models
 
@@ -101,7 +112,7 @@ From: ubuntu:20.04
     add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/ /"
     apt-get update
 
-    export CUDA_PKG_VERSION=11.4
+    export CUDA_PKG_VERSION=11.5
 
     apt-get install -y --no-install-recommends \
         cuda-libraries-${CUDA_PKG_VERSION} \
@@ -122,19 +133,6 @@ From: ubuntu:20.04
     mkdir -p /etc/OpenCL/vendors
     echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
 
-    ###########################################################################
-    # ROCm hipCUB
-    ###########################################################################
-
-    export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    git clone -b release/rocm-rel-4.3 https://github.com/ROCmSoftwarePlatform/hipCUB.git
-    mkdir hipCUB/build
-    cd hipCUB/build
-    CXX=hipcc cmake -D BUILD_TEST=off ..
-    make
-    make package
-    make install
-
 
     ###########################################################################
     # KIM-API
diff --git a/tools/singularity/ubuntu20.04_nvidia.def b/tools/singularity/ubuntu20.04_nvidia.def
index 5c93219563..db64b1cf00 100644
--- a/tools/singularity/ubuntu20.04_nvidia.def
+++ b/tools/singularity/ubuntu20.04_nvidia.def
@@ -1,5 +1,5 @@
 BootStrap: docker
-From: nvidia/cuda:11.4.1-devel-ubuntu20.04
+From: nvidia/cuda:11.4.2-devel-ubuntu20.04
 
 %post
     export DEBIAN_FRONTEND=noninteractive
@@ -34,6 +34,7 @@ From: nvidia/cuda:11.4.1-devel-ubuntu20.04
         libhwloc-dev \
         libjpeg-dev \
         liblapack-dev \
+        libnetcdf-dev \
         libomp-dev \
         libopenblas-dev \
         libnuma-dev \
@@ -67,7 +68,6 @@ From: nvidia/cuda:11.4.1-devel-ubuntu20.04
         libkim-api-dev \
         openkim-models
 
-
     ###########################################################################
     # NVIDIA OpenCL
     ###########################################################################
@@ -75,7 +75,6 @@ From: nvidia/cuda:11.4.1-devel-ubuntu20.04
     mkdir -p /etc/OpenCL/vendors
     echo "libnvidia-opencl.so.1" > /etc/OpenCL/vendors/nvidia.icd
 
-
     ###########################################################################
     # KIM-API
     ###########################################################################
@@ -115,7 +114,6 @@ From: nvidia/cuda:11.4.1-devel-ubuntu20.04
     cd ../../
     rm -rvf plumed
 
-
     ###########################################################################
     # Customizations
     ###########################################################################