Hi Dac,
Good to know that absense of MKL will not affect Amber in most cases. So I
will stop trying MKL for now.
On the other hand, by adding -DFORCE_EXTERNAL_LIBS="mkl", the run_cmake can
not recongnize the installed MKL 2022, with relevant error as
"-- Could NOT find MKL (missing: MKL_INTERFACE_LIBRARY
MKL_GFORTRAN_INTERFACE_LIBRARY MKL_GNU_THREADING_LIBRARY MKL_CORE_LIBRARY)"
The MKL I installed is the latest verion, l_onemkl_p_2022.0.2.136_offline.sh
Best regards
Zhenting
David A Case <david.case.rutgers.edu> 于2022年7月1日周五 20:08写道：
> On Fri, Jul 01, 2022, Gao Zhenting via AMBER wrote:
> >
> >As my workstation is Intel CPU based, I want to enable MKL during Amber22
> >installation.
> >I installed l_onemkl_p_2022.0.2.136_offline.sh (the latest mkl version),
> >and sourced setvars.sh of the installed mkl, but during Amber22
> >installation, the MKL library can not be found.
> >
> >Isn't this MKL version compatible with Amber22? Or I missed something
> >during the run_cmake?
>
> You can add -DFORCE_EXTERNAL_LIBS="mkl" to your run-cmake script. Other
> options are here:
>
> https://ambermd.org/pmwiki/pmwiki.php/Main/CMake-Common-Options
>
> Don't expect to see much difference for the vast majority of Amber
> calculations, but there may be a few places that see speedups. And Xray
> refinement in pmemd (CPU version) requires MKL. MKL is not turned on by
> default because (at least in the past) there were actually some
> comptability
> issues.
>
> Others on the list may have more relevant experience.
>
> ....dac
>
>
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Received on Thu Aug 04 2022 - 13:34:05 PDT
