Thanks a lot, David! It works now!
All the best,
Qinghua
On 5/1/21 2:20 PM, David A Case 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 Sun May 02 2021 - 07:00:02 PDT
