Re: [AMBER-Developers] 31 March release candidates for Amber

From: Tyler Luchko <tluchko.rci.rutgers.edu>
Date: Thu, 1 Apr 2010 15:25:54 -0400

Since MKL FFTW is used only by RISM and only for the serial build when the Intel compiler is used, I vote to get rid of it. The attached patch for the configure file now builds the standard FFTW in all cases.

Tyler




On 2010-04-01, at 2:27 PM, Jason Swails wrote:

> On Thu, Apr 1, 2010 at 2:15 PM, case <case.biomaps.rutgers.edu> wrote:
>> On Thu, Apr 01, 2010, Jason Swails wrote:
>>>
>>> I figured I'd report this here, since it's an issue with compilation...
>>>
>>> Linux x86_64; ifort/icc 10.1.015; MKL 10.0.2.018
>>>
>>> Compilation error with AmberTools (fails in fftw-2)
>>>
>>> if [ "/scratch/crn/aer/swails/newamber/04.01.10/amber11/lib/libfftw2xf_intel.a"
>>> = '/scratch/crn/aer/swails/newamber/04.01.10/amber11/lib/libfftw2xf_intel.a'
>>> ]; then\
>>> cd /opt/intel/mkl/10.0.2.018/interfaces/fftw2xf && make libem64t \
>>> compiler=intel PRECISION=MKL_DOUBLE \
>>> INSTALL_DIR=/scratch/crn/aer/swails/newamber/04.01.10/amber11/lib; \
>>> else \
>>> cd ../fftw-2.1.5 && make install; \
>>> fi
>>> make[2]: Entering directory `/opt/intel/mkl/10.0.2.018/interfaces/fftw2xf'
>>> make clean ../../lib/em64t/libfftw2xf_intel.a _IA=em64t
>>> make[3]: Entering directory `/opt/intel/mkl/10.0.2.018/interfaces/fftw2xf'
>>> rm -f ../../lib/em64t/libfftw2xf_intel.a *.o
>>> rm: cannot remove `../../lib/em64t/libfftw2xf_intel.a': Permission denied
>>
>> We had similar issues before, but that was because AMBERHOME was not set
>> correctly. I don't think that is the case here.
>>
>> Can you go to /opt/intel/mkl/10.0.2.018/lib/em64t, and see if there
>> is a libfftw2xf_intel.a file there? Does it have a date stamp (or owner)
>> that suggests it was supplied by intel and the time of installation?
>
> -rw-r--r-- 1 root root 130K Mar 25 2009 libfftw2xf_intel.a
>
>>
>> It's always seemed really weird that users would be asked to go to their
>> MKL_HOME directory (where almost no one will have write permissions) to make
>> something; I don't know if this is a MKL version issue or not.
>
> Certainly strange...
>
> Thanks!
> Jason
>
> ---------------------------------------
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
>
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> AMBER-Developers.ambermd.org
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Received on Thu Apr 01 2010 - 12:30:03 PDT
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