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added -u option to fix I/O permissions [ci skip]
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edoapra authored Sep 26, 2022
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6 changes: 3 additions & 3 deletions README.md
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Expand Up @@ -7,7 +7,7 @@ https://nwchemgit.github.io/
## USAGE SYNTAX

```
docker run --shm-size 256m --rm -v [host_system_dir]:/data ghcr.io/nwchemgit/nwchem-dev/[arch] input.nw
docker run --shm-size 256m -u `id -u` --rm -v [host_system_dir]:/data ghcr.io/nwchemgit/nwchem-dev/[arch] input.nw
```
where the `[arch]` option can have the values `amd64`, `arm64`, `ppc64le` or `armv7`
## EXAMPLES
Expand All @@ -16,12 +16,12 @@ where the `[arch]` option can have the values `amd64`, `arm64`, `ppc64le` or `ar
cd /tmp
wget https://raw.githubusercontent.com/nwchemgit/nwchem/master/QA/tests/dft_he2+/dft_he2+.nw
docker run --shm-size 256m --rm -v /tmp:/data ghcr.io/nwchemgit/nwchem-dev/amd64 dft_he2+.nw
docker run --shm-size 256m -u `id -u` --rm -v /tmp:/data ghcr.io/nwchemgit/nwchem-dev/amd64 dft_he2+.nw
```
Example of parallel run

```
docker run --shm-size 256m --rm --entrypoint='/usr/bin/mpirun' \
docker run --shm-size 256m -u `id -u` --rm --entrypoint='/usr/bin/mpirun' \
-v /tmp:/data ghcr.io/nwchemgit/nwchem-700.mpipr \
-np 3 nwchem dft_siosi3.nw
```
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