[gmx-users] Mac Support

[Szilárd Páll]

On Thu, Oct 20, 2016 at 3:09 PM, Felipe Merino
<felipe.merino at mpi-dortmund.mpg.de> wrote:
> Hey,
> Just a side comment. The error/warning you get at the end of you email is
> because clang won't let you compile with openMP. For Mac you need to either
> disable the option (which I think Cmake did for you) or better install gcc
> and compile with that.

For several years one had to choose either OpenMP or SIMD support. Has
the issue been resolved that prevented the use of gcc and sensible
SIMD support (due to no >=AVX SIMD support in the assembler)?
--
Szilárd

> Best
> Felipe
>
>
> On 20/10/16 14:56, Mark Abraham wrote:
>>
>> Hi,
>>
>> Only with the OpenCL support in GROMACS. See those parts of the install
>> guides. (And get the 2016 release for the better support of that.)
>>
>> Mark
>>
>> On Thu, 20 Oct 2016 14:40 Reza Esmaeili <goldeagle.93 at gmail.com> wrote:
>>
>>> Hi.
>>> I just installed 5.1.4 on macOS Sierra on my iMac with Retina 5K Display
>>> (Late 2014) which is equipped with an AMD RADEON M295X 4GB GPU.
>>> Can I run on the GPU?
>>> I got these notes during installation. (Full text of the terminal here <
>>>
>>> https://www.dropbox.com/s/luwrj96bmj6z9el/Terminal%20Saved%20Output1.txt?dl=0
>>>>
>>>> .)
>>>
>>> -- Looking for NVIDIA GPUs present in the system
>>> -- Could not detect NVIDIA GPUs
>>> -- No compatible CUDA toolkit found (v4.0+), disabling native GPU
>>> acceleration
>>> -- Checking for GCC x86 inline asm
>>> -- Checking for GCC x86 inline asm - supported
>>> -- Detecting best SIMD instructions for this CPU
>>> -- Detected best SIMD instructions for this CPU - AVX2_256
>>> -- Try OpenMP C flag = [-fopenmp=libomp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP C flag = [ ]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP C flag = [-fopenmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP C flag = [/openmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP C flag = [-Qopenmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP C flag = [-openmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP C flag = [-xopenmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP C flag = [+Oopenmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP C flag = [-qsmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP C flag = [-mp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [-fopenmp=libomp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [ ]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [-fopenmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [/openmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [-Qopenmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [-openmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [-xopenmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [+Oopenmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [-qsmp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Try OpenMP CXX flag = [-mp]
>>> -- Performing Test OpenMP_FLAG_DETECTED
>>> -- Performing Test OpenMP_FLAG_DETECTED - Failed
>>> -- Could NOT find OpenMP (missing:  OpenMP_C_FLAGS OpenMP_CXX_FLAGS)
>>> CMake Warning at cmake/gmxManageOpenMP.cmake:78 (message):
>>>    The compiler you are using does not support OpenMP parallelism.  This
>>> might
>>>    hurt your performance a lot, in particular with GPUs.  Try using a
>>> more
>>>    recent version, or a different compiler.  For now, we are proceeding
>>> by
>>>    turning off OpenMP.
>>> Call Stack (most recent call first):
>>>    CMakeLists.txt:276 (include)
>>> --
>>> Gromacs Users mailing list
>>>
>>> * Please search the archive at
>>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>>> posting!
>>>
>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>
>>> * For (un)subscribe requests visit
>>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>>> send a mail to gmx-users-request at gromacs.org.
>>>
>
>
> --
> Felipe Merino, Dr. rer. nat.
> Max Planck Institute for Molecular Physiology
> Department of Structural Biochemistry
> Otto-Hahn-Str. 11
> 44227 Dortmund
> Phone: +49 231 133 2306
>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
> mail to gmx-users-request at gromacs.org.