Could not find fftwf_plan_many_[r2c|c2r] libfftw3.so about amd-fftw HOT 3 CLOSED

Dear Andreas,
We looked into the issue reported by you. Please find the details below:-

You are building amd-fftw library in single-precision mode using --enable-float whereas GROMACS is being built with double-precision support -DGMX_FFT_LIBRARY=fftw3.
In case you intend to build GROMACS with single-precision amd-fftw library, then you should build GROMACS in single-precision itself using -DGMX_FFT_LIBRARY=fftw3f.

In case you intend to build GROMACS in double-precision, then please build amd-fftw library first in double-precision mode (i.e. without –enable-float).
You need to use below additional options to build GROMACS in double-precision:
-DGMX_DOUBLE=on
-DCMAKE_PREFIX_PATH=< fftw library path >

Hope the above information helps you in resolving your build errors.
Please let us know if you have any further questions/issues related to amd-fftw.

You can reach out to our support mail-id [email protected] for queries/issues related to amd-fftw or any other AMD tool chain.

Thanks.

from amd-fftw.

Thank you very much for your quick response!,

I try to go for a single prescision. Unfortunatlely Gromaks 2020 doesn't support that target :

CMake Error at cmake/gmxOptionUtilities.cmake:79 (message):
  Invalid value for GMX_FFT_LIBRARY: fftw3f.  Pick one of: fftw3, mkl,
  fftpack[built-in]

And running with double precision isn't supported by using the CUDA target

CMake Error at cmake/gmxManageGPU.cmake:50 (message):
  GPU acceleration is not available in double precision!
Call Stack (most recent call first):
  CMakeLists.txt:213 (include)

Any suggestion how to go from here? Targeted are MD Simulations

from amd-fftw.

I hope your issue is resolved already.
You can always reach out to our support mail-id [email protected] for queries/issues.
Thank you.

from amd-fftw.