Re: [AMBER] installation of AmberTools 21

From: David A Case <david.case.rutgers.edu>
Date: Sat, 1 May 2021 08:20:23 -0400

On Sat, May 01, 2021, Qinghua Liao wrote:
>
>Thanks a lot! This time, it works if I only add -DBUILD_QUICK=TRUE to
>the script run_cmake.
>However, if I add both -DBUILD_QUICK=TRUE and -DBUILD_REAXFF_PUREMD=TRUE,
>  BUILD_REAXFF_PUREMD still could not be enabled. Here is the script:
>
>   cmake $AMBER_PREFIX/amber20_src \
>     -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
>     -DCOMPILER=GNU  \
>     -DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
>     -DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
>     -DBUILD_QUICK=TRUE \
>     -DBUILD_REAXFF_PUREMD=TRUE \
>     2>&1 | tee  cmake.log
>
>I also searched cmake.log, but the only one was saying
>"BUILD_REAXFF_PUREMD is not enabled".

Yes: we need to work on the documentation for the reaxff stuff. It is
not set up for parallel, so if you set -DMPI=TRUE, that disables the reaxff
installation. Try a cmake run with -DMPI=FALSE and see if that helps.

....dac


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Received on Sat May 01 2021 - 05:30:04 PDT
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