Gromacs. You know if you need this one.
Anyhow I had the following error while using cmake to configure the build.
- Performing Test CXX_SIMD_COMPILES_FLAG_
-- Performing Test CXX_SIMD_COMPILES_FLAG_ - Failed
-- Compiler flag was valid, but executable did not build - perhaps update the binutils package
CMake Error at cmake/gmxManageSimd.cmake:67 (message):
Found a compiler flag for AVX2 support, but some other problem exists.
Update your assembler and/or linker, e.g. in the binutils package of your
Call Stack (most recent call first):
That’s not what I was hoping for. A quick Google search told me the compiler was out of date. I’m using Centos 6 so sure it is. but GCC 4.4.7 Should be able to still function. I was able to update the system to GCC 4.9.2 which I needed to do anyways but gromacs still wouldn’t configure correctly.
Then I found it the magical switch. Add “
-DGMX_SIMD=SSE4.1” On to your cmake line. WARNING adding this switch may make your calculations slower. Possibly very much slower but it’s still faster than not compiling.
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_SIMD=SSE4.1
Hope this is useful to someone out there.