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
