update GPU container definitions for CUDA 11.7 and singularity -> apptainer

doc/src/Tools.rst

@@ -95,7 +95,7 @@ Miscellaneous tools
    * :ref:`LAMMPS shell <lammps_shell>`
    * :ref:`LAMMPS magic patterns for file(1) <magic>`
    * :ref:`Offline build tool <offline>`
-   * :ref:`singularity <singularity_tool>`
+   * :ref:`singularity/apptainer <singularity_tool>`
    * :ref:`SWIG interface <swig>`
    * :ref:`vim <vim>`
 
@@ -1007,14 +1007,15 @@ Ivanov, at University of Iceland (ali5 at hi.is).
 
 .. _singularity_tool:
 
-singularity tool
+singularity/apptainer tool
-----------------------------------------
+--------------------------
 
-The singularity sub-directory contains container definitions files
+The singularity sub-directory contains container definitions files that
-that can be used to build container images for building and testing
+can be used to build container images for building and testing LAMMPS on
-LAMMPS on specific OS variants using the `Singularity <https://sylabs.io>`_
+specific OS variants using the `Apptainer <https://apptainer.org>`_ or
-container software. Contributions for additional variants are welcome.
+`Singularity <https://sylabs.io>`_ container software. Contributions for
-For more details please see the README.md file in that folder.
+additional variants are welcome.  For more details please see the
+README.md file in that folder.
 
 ----------
 

tools/singularity/README.md

@@ -1,17 +1,19 @@
-# Singularity container definitions for compiling/testing LAMMPS
+# Apptainer (aka Singularity) container definitions for compiling/testing LAMMPS
 
 The *.def files in this folder can be used to build container images
-for [Singularity](https://sylabs.io), suitable for compiling and testing
+for [Apptainer](https://apptainer.org) (previously called
+[Singularity](https://sylabs.io)), suitable for compiling and testing
 LAMMPS on a variety of OS variants with support for most standard
 packages and - for some of them - also building/spellchecking the manual
-in all supported formats. This allows to test and debug LAMMPS code on
+in all supported formats.  This allows to test and debug LAMMPS code on
 different OS variants without doing a full installation on your development
 workstation, e.g. when bugs are reported that can only be reproduced on
 a specific OS or with specific (mostly older) versions of tools,
 compilers, or libraries.
 
 Here is a workflow for testing a compilation of LAMMPS with a locally
-built CentOS 7.x singularity container.
+built CentOS 7.x Singularity container.  For Apptainer replace the
+`singularity` command with `apptainer`.
 
 ```
 cd some/work/directory

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-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
+    export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.5
+    export CUDADIR=/usr/local/cuda-11.7
-    export CUDA_PATH=/usr/local/cuda-11.5
+    export CUDA_PATH=/usr/local/cuda-11.7
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
+    export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
@@ -122,11 +122,11 @@ From: ubuntu:18.04
 
     wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin
     mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600
-    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub
+    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/3bf863cc.pub
     add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /"
     apt-get update
 
-    export CUDA_PKG_VERSION=11.5
+    export CUDA_PKG_VERSION=11.7
 
     apt-get install -y --no-install-recommends \
         cuda-libraries-${CUDA_PKG_VERSION} \

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-11.5/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
+    export PATH=/usr/lib/ccache:/usr/local/cuda-11.7/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    export CUDADIR=/usr/local/cuda-11.5
+    export CUDADIR=/usr/local/cuda-11.7
-    export CUDA_PATH=/usr/local/cuda-11.5
+    export CUDA_PATH=/usr/local/cuda-11.7
-    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.5/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
+    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/cuda-11.7/lib64:/opt/rocm/lib:/opt/rocm-4.5.0/llvm/lib
-    export LIBRARY_PATH=/usr/local/cuda-11.5/lib64/stubs
+    export LIBRARY_PATH=/usr/local/cuda-11.7/lib64/stubs
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
@@ -109,7 +109,7 @@ From: ubuntu:20.04
 
     wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-ubuntu2004.pin
     mv cuda-ubuntu2004.pin /etc/apt/preferences.d/cuda-repository-pin-600
-    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/7fa2af80.pub
+    apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/3bf863cc.pub
     add-apt-repository "deb http://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/ /"
     apt-get update