[CP2K:4088] libssm library

Sandeep Kumar Reddy kuma... at gmail.com
Mon Oct 15 10:50:14 CEST 2012


Hi,

    Thanks. It is working now. I need one more suggestion. I read that cp2k
compiled with libsmm can improve performance by 10%. Is it true in all
types of calculations like opt, vibrational analysis, MD ?

Now, i am using Intel MKL.

Thanks.

Regards,
Sandeep

On Mon, Oct 15, 2012 at 1:48 PM, Urban Borštnik <urban.b... at gmail.com>wrote:

> Hi,
>
> From a quick check it seems that the Intel-compiled programs wrap output
> at 80 columns, generating incorrect source code.  From my quick check it
> seems that there is no way to solve this at run-time.
>
> So, open up tiny_gen.f90 and on line 66 change
> write(6,*)
> to
> write(6,'(A200)')
> (this is the line that prints a "write..best_loop,best_mu, ...", just
> before the line that prints "END PROGRAM tiny_find".
>
> Similarly, open up small_gen.f90 and go to line 101.  Again, change
> write(6,*)
> to
> write(6,'(A200)')
> (this is the line just before the line that prints "END PROGRAM").
>
>
> In theory all the code-generating programs (*_gen.f90) could be compiled
> with gfortran, but it would have to be done manually and I found this to
> be easier.
>
> Regards,
> Urban.
>
> On Sat, 2012-10-13 at 02:36 -0700, sandeep wrote:
> > Dear all,
> >                I would like to compile libssm library and use it in
> > cp2k compilation. But it gives following error in beginning.
> >
> >
> >
> >
> > make
> >
> >
> > printf " INTEGER, PARAMETER :: indx(0:23)=&\n
> > (/0,1,0,0,2,3,4,0,0,5,0,0,0,6,0,0,7,8,0,0,0,0,9,10/)\n" >>
> > lib/smm_dnn.f90.tmp
> >
> > printf "END SUBROUTINE smm_dnn\n" >> lib/smm_dnn.f90.tmp
> > mv lib/smm_dnn.f90.tmp lib/smm_dnn.f90
> > cd lib ; ifort   -c smm_dnn.f90
> > ifort  -c mults.f90
> > ifort  -o multrec_gen.o -c multrec_gen.f90
> > ifort  -o lib_gen.x lib_gen.f90 mults.o multrec_gen.o
> > ifort  -o tiny_gen.x tiny_gen.f90 mults.o
> > mkdir -p run_tiny_1_1_2
> > ./tiny_gen.x 1 1 2 1 1 > run_tiny_1_1_2/tiny_find.f90
> > cd run_tiny_1_1_2 ; ifort   tiny_find.f90 -o tiny_find.x.tmp && mv
> > tiny_find.x.tmp tiny_find.x
> > tiny_find.f90(251): error #5082: Syntax error, found ',' when
> > expecting one of: <LABEL> <END-OF-STATEMENT> ; BLOCK BLOCKDATA PROGRAM
> > MODULE TYPE BYTE CHARACTER ...
> >  , (flops*Niter/best_time)/gflop
> > -^
> > tiny_find.f90(251): error #6345: Either a PAUSE, STOP or ERROR STOP
> > statement has an invalid argument.
> >  , (flops*Niter/best_time)/gflop
> > --------------------------^
> > compilation aborted for tiny_find.f90 (code 1)
> > make: *** [run_tiny_1_1_2/tiny_find.x] Error 1
> >
> >
> >
> >
> > compiler :  ifort
> >
> >
> > flags  :  FCFLAGS = -O2 -funroll-loops -free
> >
> >
> > Can anybody help me  ?  Thanks alot.
> >
> >
> > Regards,
> > Sandeep
> >
> >
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