diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def
index f64db0649b..8a3235b58f 100644
--- a/tools/singularity/centos7.def
+++ b/tools/singularity/centos7.def
@@ -36,7 +36,7 @@ From: centos:7
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.6.1
+        version=2.7.2
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def
index c48d2718eb..e35f97f453 100644
--- a/tools/singularity/centos8.def
+++ b/tools/singularity/centos8.def
@@ -3,7 +3,7 @@ From: centos:8
 
 %post
         dnf -y install epel-release dnf-utils
-        dnf config-manager --set-enabled PowerTools
+        dnf config-manager --set-enabled powertools
         dnf -y update
         dnf -y install vim-enhanced git file make cmake patch which file ninja-build \
                ccache gcc-c++ gcc-gfortran clang libomp-devel gdb valgrind libubsan libasan libtsan \
@@ -42,7 +42,7 @@ From: centos:8
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.6.1
+        version=2.7.2
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/rocky8.def b/tools/singularity/rocky8.def
new file mode 100644
index 0000000000..0827b1d548
--- /dev/null
+++ b/tools/singularity/rocky8.def
@@ -0,0 +1,110 @@
+BootStrap: docker
+From: rockylinux/rockylinux:8
+
+%post
+        dnf -y install epel-release dnf-utils
+        dnf config-manager --set-enabled powertools
+        dnf -y update
+        dnf -y install vim-enhanced git file make cmake patch which file ninja-build \
+               ccache gcc-c++ gcc-gfortran clang libomp-devel gdb valgrind libubsan libasan libtsan \
+               eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \
+               openmpi-devel mpich-devel fftw-devel voro++-devel gsl-devel hdf5-devel \
+               netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
+               enchant python3-virtualenv doxygen diffutils latexmk readline-devel \
+               texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
+               texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
+               texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
+               texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
+               texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
+               blas-devel lapack-devel libyaml-devel openkim-models kim-api-devel \
+               zstd libzstd-devel
+        dnf clean all
+
+        # we need to reset any module variables
+        # inherited from the host.
+        unset __LMOD_REF_COUNT__LMFILES_
+        unset __LMOD_REF_COUNT_PATH
+        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
+        unset __LMOD_REF_COUNT_MANPATH
+        unset __LMOD_REF_COUNT_MODULEPATH
+        unset __LMOD_REF_COUNT_LOADEDMODULES
+        unset _LMFILES_
+        unset MODULEPATH
+        unset MODULESHOME
+        unset MODULEPATH_ROOT
+        unset LOADEDMODULES
+        unset LMOD_SYSTEM_DEFAULT_MODULES
+
+        # load MPI by default
+        . /etc/profile
+        module load mpi
+
+        # manually install Plumed
+        mkdir plumed
+        cd plumed
+        version=2.7.2
+        curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
+        tar -xzf plumed.tar.gz
+        cd plumed-${version}
+        ./configure --disable-doc --prefix=/usr
+        make
+        make install
+        # fix up installation for CentOS and Fedora
+        mv -v /usr/lib64/pkgconfig/plumed* /usr/share/pkgconfig/
+        cd ../../
+        rm -rvf plumed
+
+        # create missing readline pkgconfig file
+        cat > /usr/lib64/pkgconfig/readline.pc <<EOF
+prefix=/usr
+exec_prefix=/usr
+libdir=/usr/lib64
+includedir=/usr/include
+
+Name: Readline
+Description: GNU Readline library for command line editing
+URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
+Version: 7.0
+Requires.private: ncurses
+Libs: -L\${libdir} -lreadline
+Cflags: -I\${includedir}/readline
+EOF
+        # set custom prompt indicating the container name
+        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+        cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[centos8:\u@\h] \W> "
+EOF
+        chmod 755 $CUSTOM_PROMPT_ENV
+
+
+%environment
+        LC_ALL=C
+        export LC_ALL
+
+        # we need to reset any module variables
+        # inherited from the host.
+        unset __LMOD_REF_COUNT__LMFILES_
+        unset __LMOD_REF_COUNT_PATH
+        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
+        unset __LMOD_REF_COUNT_MANPATH
+        unset __LMOD_REF_COUNT_MODULEPATH
+        unset __LMOD_REF_COUNT_LOADEDMODULES
+        unset _LMFILES_
+        unset MODULEPATH
+        unset MODULESHOME
+        unset MODULEPATH_ROOT
+        unset LOADEDMODULES
+        unset LMOD_SYSTEM_DEFAULT_MODULES
+
+        # load MPI by default
+        . /etc/profile
+        module load mpi
+        # tell OpenMPI to not try using Infiniband
+        OMPI_MCA_btl="^openib"
+        # do not warn about unused components as this messes up testing
+        OMPI_MCA_btl_base_warn_component_unused="0"
+        export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
+
+%labels
+        Author akohlmey, rbberger
diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def
index 8d343af7ea..35247d8e2a 100644
--- a/tools/singularity/ubuntu18.04.def
+++ b/tools/singularity/ubuntu18.04.def
@@ -105,7 +105,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def
index 0692b1528f..407cda1250 100644
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@@ -129,7 +129,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index d7f3ade1a1..9a1d37792e 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -2,11 +2,11 @@ BootStrap: docker
 From: ubuntu:18.04
 
 %environment
-    export PATH=/usr/lib/ccache:/usr/local/cuda-11.0/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.0
-    export CUDA_PATH=/usr/local/cuda-11.0
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.0/lib64:/opt/rocm/lib:/opt/rocm-4.3.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.0/lib64/stubs
+    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
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
@@ -104,23 +104,19 @@ 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=11.0
+    export CUDA_PKG_VERSION=11.4
 
     apt-get install -y --no-install-recommends \
-        cuda-libraries-$CUDA_PKG_VERSION \
-        cuda-command-line-tools-$CUDA_PKG_VERSION \
-        cuda-libraries-dev-$CUDA_PKG_VERSION \
-        cuda-minimal-build-$CUDA_PKG_VERSION \
+        cuda-libraries-${CUDA_PKG_VERSION} \
+        cuda-command-line-tools-${CUDA_PKG_VERSION} \
+        cuda-libraries-dev-${CUDA_PKG_VERSION} \
+        cuda-minimal-build-${CUDA_PKG_VERSION} \
         cuda-compat-$CUDA_PKG_VERSION \
-        libcublas-11-0 \
-        libcublas-dev-11-0
-
-    echo "/usr/local/nvidia/lib" >> /etc/ld.so.conf.d/nvidia.conf
-    echo "/usr/local/nvidia/lib64" >> /etc/ld.so.conf.d/nvidia.conf
+        libcublas-${CUDA_PKG_VERSION} \
+        libcublas-dev-${CUDA_PKG_VERSION}
 
     # add missing symlink
-    ln -s /usr/local/cuda-11.0 /usr/local/cuda
-    ln -s /usr/local/cuda-11.0/lib64/stubs/libcuda.so /usr/local/cuda-11.0/lib64/stubs/libcuda.so.1
+    ln -s /usr/local/cuda-${CUDA_PKG_VERSION}/lib64/stubs/libcuda.so /usr/local/cuda-${CUDA_PKG_VERSION}/lib64/stubs/libcuda.so.1
 
     ###########################################################################
     # NVIDIA OpenCL
@@ -169,7 +165,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def
index 01f0d78d0a..95c744c67d 100644
--- a/tools/singularity/ubuntu18.04_intel_opencl.def
+++ b/tools/singularity/ubuntu18.04_intel_opencl.def
@@ -106,7 +106,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def
index 2b6fcf8c45..359e1d1c4d 100644
--- a/tools/singularity/ubuntu18.04_nvidia.def
+++ b/tools/singularity/ubuntu18.04_nvidia.def
@@ -1,5 +1,5 @@
 BootStrap: docker
-From: nvidia/cuda:11.0-devel-ubuntu18.04
+From: nvidia/cuda:11.4.1-devel-ubuntu18.04
 
 %post
     export DEBIAN_FRONTEND=noninteractive
@@ -105,7 +105,7 @@ From: nvidia/cuda:11.0-devel-ubuntu18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def
index 7f081ab2e3..f85d3ca614 100644
--- a/tools/singularity/ubuntu20.04.def
+++ b/tools/singularity/ubuntu20.04.def
@@ -100,7 +100,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def
index 926a6dc321..2b4176f183 100644
--- a/tools/singularity/ubuntu20.04_amd_rocm.def
+++ b/tools/singularity/ubuntu20.04_amd_rocm.def
@@ -126,7 +126,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index ceb0566b11..3ea759078b 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -2,11 +2,11 @@ BootStrap: docker
 From: ubuntu:20.04
 
 %environment
-    export PATH=/usr/lib/ccache:/usr/local/cuda-11.0/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.0
-    export CUDA_PATH=/usr/local/cuda-11.0
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.0/lib64:/opt/rocm/lib:/opt/rocm-4.3.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.0/lib64/stubs
+    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
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
@@ -101,23 +101,19 @@ 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=11.0
+    export CUDA_PKG_VERSION=11.4
 
     apt-get install -y --no-install-recommends \
-        cuda-libraries-$CUDA_PKG_VERSION \
-        cuda-command-line-tools-$CUDA_PKG_VERSION \
-        cuda-libraries-dev-$CUDA_PKG_VERSION \
-        cuda-minimal-build-$CUDA_PKG_VERSION \
+        cuda-libraries-${CUDA_PKG_VERSION} \
+        cuda-command-line-tools-${CUDA_PKG_VERSION} \
+        cuda-libraries-dev-${CUDA_PKG_VERSION} \
+        cuda-minimal-build-${CUDA_PKG_VERSION} \
         cuda-compat-$CUDA_PKG_VERSION \
-        libcublas-11-0 \
-        libcublas-dev-11-0
-
-    echo "/usr/local/nvidia/lib" >> /etc/ld.so.conf.d/nvidia.conf
-    echo "/usr/local/nvidia/lib64" >> /etc/ld.so.conf.d/nvidia.conf
+        libcublas-${CUDA_PKG_VERSION} \
+        libcublas-dev-${CUDA_PKG_VERSION}
 
     # add missing symlink
-    ln -s /usr/local/cuda-11.0 /usr/local/cuda
-    ln -s /usr/local/cuda-11.0/lib64/stubs/libcuda.so /usr/local/cuda-11.0/lib64/stubs/libcuda.so.1
+    ln -s /usr/local/cuda-${CUDA_PKG_VERSION}/lib64/stubs/libcuda.so /usr/local/cuda-${CUDA_PKG_VERSION}/lib64/stubs/libcuda.so.1
 
     ###########################################################################
     # NVIDIA OpenCL
@@ -166,7 +162,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_intel_opencl.def b/tools/singularity/ubuntu20.04_intel_opencl.def
index 82ca53a851..7c83ecb5b1 100644
--- a/tools/singularity/ubuntu20.04_intel_opencl.def
+++ b/tools/singularity/ubuntu20.04_intel_opencl.def
@@ -99,7 +99,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_nvidia.def b/tools/singularity/ubuntu20.04_nvidia.def
index 7bbc3ab0b5..ddcbd34db9 100644
--- a/tools/singularity/ubuntu20.04_nvidia.def
+++ b/tools/singularity/ubuntu20.04_nvidia.def
@@ -1,5 +1,5 @@
 BootStrap: docker
-From: nvidia/cuda:11.0-devel-ubuntu20.04
+From: nvidia/cuda:11.4.1-devel-ubuntu20.04
 
 %post
     export DEBIAN_FRONTEND=noninteractive
@@ -102,7 +102,7 @@ From: nvidia/cuda:11.0-devel-ubuntu20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.6.1
+    export PLUMED_PKG_VERSION=2.7.2
 
     mkdir plumed
     cd plumed