[CP2K:4088] libssm library

Urban Borštnik urban.b... at gmail.com
Mon Oct 15 10:18:40 CEST 2012


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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