What if you are updating from AMBERTools20 that was installed with the
parallel option and you wish to install ReaxFF?
--rjr
On Sat, May 1, 2021 at 8:21 AM David A Case <david.case.rutgers.edu> wrote:
>
> 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 - 05:30:05 PDT
