On Wed, Feb 28, 2024, Pertschy, Florian via AMBER wrote:
>
>CMake Warning at src/pmemd/src/xray/CMakeLists.txt:25 (message):
> PMEMD_XRAY_CPU_FFT_BACKEND=NONE disables xray functionality of `pmemd`
> executable
Unless you are sure you need the xray refinement capability in pmemd (which
is rare) you should ignore this warning, and not make changes to your
run_cmake script.
....dac
If you do need MKL, try "export MKL_HOME=$MKLROOT". Intel's set up scripts
use MKLROOT, but apparently some parts of the Amber build may still need
MKL_HOME.
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Received on Fri Mar 01 2024 - 18:00:03 PST
