On Thu, Jul 11, 2013 at 5:05 PM, Jorgen Simonsen <jorgen589.gmail.com>wrote:
> Dear Jason,
>
> Tha truely fixed the issue but a new one came up that it could find the
> object file for the emap.o
>
> PGF90-F-0002-Unable to open source input file: emap.F90
> PGF90/x86-64 Linux 12.4-0: compilation aborted
>
> I have changed to the directory src/ and made typed
>
Does that file exist? ($AMBERHOME/src/sander/emap.F90)
>
> make install
>
> Any suggestions?
>
>
> On Thu, Jul 11, 2013 at 12:27 PM, Jason Swails <jason.swails.gmail.com
> >wrote:
>
> > On Thu, Jul 11, 2013 at 3:07 PM, Jorgen Simonsen <jorgen589.gmail.com
> > >wrote:
> >
> > > Hi all,
> > >
> > > I am trying to compile amber12 on a cray-system. For the serial
> > compilation
> > > everything is fine and the make.test serial runs fine without any
> issues.
> > >
> > > For the mpi-compilation I do have some problems getting it to work
> fine.
> > I
> > > generate the config.h file using the following syntax:
> >
> >
> > > ./configure -noX11 -nobintraj -crayxt5 -mpi pgi
> > >
> > > >From the test-run I get the following output:
> > >
> > > Obtaining the PGI suite version:
> > > pgcc -V
> > > The version is 12.4-0
> > >
> > > Testing the cc compiler:
> > > cc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o testp testp.c
> > > OK
> > >
> > > Testing the ftn compiler:
> > > ftn -O1 -o testp testp.f
> > > OK
> > >
> > > Testing mixed C/Fortran compilation:
> > > cc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -c -o testp.c.o
> > > testp.c
> > > ftn -O1 -c -o testp.f.o testp.f
> > > cc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o testp testp.c.o
> > > testp.f.o -pgf90libs
> > > OK
> > >
> > > Testing pointer size:
> > > cc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o
> test_pointer_size
> > > test_pointer_size.c
> > > Detected 64 bit operating system.
> > >
> > > Testing flex: OK
> > >
> > > Checking for zlib: OK
> > >
> > > Checking for libbz2: OK
> > >
> > > Configuring fftw-3.3 for mdgx (may be time-consuming)...
> > >
> > > fftw-3.3 configure succeeded.
> > >
> > > The configuration file, config.h, was successfully created.
> > >
> > > The next step is to type 'make install'
> > >
> > > Cleaning the src directories. This may take a few moments.
> > > Configure complete.
> > >
> > >
> > > and the compilation ends with the following error
> > >
> > > AT12/amber12/bin/mpinab -c dna3.nab
> > > nab2c failed!
> > > make[2]: *** [dna3.o] Error 1
> > >
> > > I have seen it on the list but I did not find the solution to it. I
> have
> > > tried to compile directly like this
> > >
> > > mpinab -c dna3.nab
> > >
> > > and no new file is generated as asked for in the thread with the same
> > > issue. Any help much appreciated
> > >
> >
> > My guess is that you will never need an MPI-enabled NAB (OpenMP would
> > probably be better, anyway, if you really needed a threaded NAB
> > application).
> >
> > In this case, you might as well just skip the parallel AmberTools
> > installation (since MMPBSA.py.MPI has never worked for me on a Cray
> machine
> > before).
> >
> > You can go to $AMBERHOME/src/ and run "make install" there to skip
> > AmberTools.
> >
> > HTH,
> > Jason
> >
> > --
> > Jason M. Swails
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Candidate
> > 352-392-4032
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Jul 11 2013 - 15:00:02 PDT
