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README.md: Update installation docs and binary paths (#5438)

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9
README.md
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@ -37,11 +37,14 @@ help on git, see [Git Tips & Tricks](https://github.com/cp2k/cp2k/wiki/Git-Tips-
## Install CP2K ## Install CP2K
The easiest way to build CP2K with all of its dependencies is as a CP2K manual provides installation instructions for below available methods:
[Docker container](./tools/docker/README.md).
- [Build from Source](https://manual.cp2k.org/trunk/getting-started/build-from-source.html)
- [Build with Spack](https://manual.cp2k.org/trunk/getting-started/build-with-spack.html)
- [Install from Distribution](https://manual.cp2k.org/trunk/getting-started/distributions.html)
For building CP2K from scratch, including GPU acceleration for NVIDIA (CUDA), AMD (HIP/ROCm), or For building CP2K from scratch, including GPU acceleration for NVIDIA (CUDA), AMD (HIP/ROCm), or
OpenCL devices, see the [installation instructions](./INSTALL.md). OpenCL devices, also see the [installation instructions](./INSTALL.md).
## Links ## Links

2
benchmarks/QS_single_node/do_benchmark
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@ -9,7 +9,7 @@ postfix=""
# used ranks, can be any value, by default the number of physical cores on the node # used ranks, can be any value, by default the number of physical cores on the node
ranks=$(lscpu | awk '/^Core\(s\) per socket:/ {cores=$NF}; /^Socket\(s\):/ {sockets=$NF}; END{print cores*sockets}') ranks=$(lscpu | awk '/^Core\(s\) per socket:/ {cores=$NF}; /^Socket\(s\):/ {sockets=$NF}; END{print cores*sockets}')
# adjust command for testing as needed # adjust command for testing as needed
command="mpirun -np $ranks ../../../exe/local/cp2k.popt" command="mpirun -np $ranks ../../../install/bin/cp2k.popt"
# iterations used for testing (best value retained for benchmark result) # iterations used for testing (best value retained for benchmark result)
maxiter=3 maxiter=3

2
docs/README.md
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@ -21,7 +21,7 @@ To build a local version of the manual perform the following steps:
1. (optional) Build a CP2K binary and use it to generate the `cp2k_input.xml` file: 1. (optional) Build a CP2K binary and use it to generate the `cp2k_input.xml` file:
``` ```
../exe/local/cp2k.psmp --xml ../install/bin/cp2k.psmp --xml
``` ```
1. (optional) Generate Markdown pages from the `cp2k_input.xml` file: 1. (optional) Generate Markdown pages from the `cp2k_input.xml` file: