[gmx-developers] Re: GROMACS 4.6 pre-release: new algorithms, parallelization schemes, & GPU acceleration

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Tue Mar 6 14:49:56 CET 2012

Am 06.03.2012 14:25, schrieb Szilárd Páll:
> What was the issue with the FindCUDA script?

On configuring CUDA, cmake (2.8.7) on Win64/VS2010 bails out w/error:

CMake Error at C:/Apps/CMake/share/cmake-2.8/Modules/FindCUDA.cmake:877 
   Invalid format flag passed to CUDA_WRAP_SRCS: 'OBJ'.  Use OBJ or PTX.
Call Stack (most recent call first):
   src/gmxlib/cuda_tools/CMakeLists.txt:5 (CUDA_ADD_LIBRARY)

Interestingly, the parameter delivered to the macro in L.877
is obviously 'OBJ', as can be seen here. Therefore, I made a
quick temporary hack and explicitely set

    set( compile_to_ptx OFF )

in case of this error and turned the
error into a "notice". Diff is attached. I was not able
to deduce the real source of this error.

BTW, there seems to have been a tremendous effort in
enhancing Gromacs over the last months as can be
learned from the sources. Also the new tMPI imple-
mentation seems to be certainly faster when tested
against the 4.5.x internal-MPI on my 10^6 particle
test system.

Thanks & regards

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