26 lines
784 B
Markdown
26 lines
784 B
Markdown
NAMD
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----
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NAMD uses a non-commercial license. A disclaimer is printed when the module is loaded.
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Installation
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============
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[Release Notes](https://www.ks.uiuc.edu/Research/namd/cvs/notes.html)
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1. A NAMD account is needed to download binaries
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2. Create new directory `/opt/psi/MPI/NAMD/$VERSION`
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3. Download the latest binary.
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- Use `NAMD_$VERSION_Linux-x86_64-verbs-smp-CUDA.tar.gz` for _gpu
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- Use `NAMD_$VERSION_Linux-x86_64-verbs-smp.tar.gz` for non-gpu
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4. Unpack to the new directory with `tar -xzvf NAMD*.tar.gz --strip-components=1 -C /opt/psi/MPI/NAMD/$VERSION`
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5. Clean up:
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mkdir bin
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find . -maxdepth 1 -executable -type f -exec mv '{}' bin ';'
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6. Add new variant to files/variants
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7. Run the build-script to install the modulefile and to set the release
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