[Pw_forum] Re: Pw_forum digest, Vol 1 #613 - 12 msgs

[Axel Kohlmeyer]

On Fri, 15 Apr 2005, Diego Moreno wrote:

DM> Thanks for response; (Paolo Giannozzi) and (Lilong Li)
DM>   running pw.x as:  /opt/espresso-2.1.3/bin/pw.x
DM> 
DM> Paolo write:
DM> > or a different compiler: g95 is rather usable, and I think it is now possible
DM> > to load mkl with g95  (3.5.0) 4.0.0 no work with pw
DM> 
DM> I configure 
DM> ./configure F90=g95 LIBDIRS="/opt/intel/mkl721/lib/32 /usr/lib /usr/include"

dear diego,
i trust you have done a 'make clean; make all' in between so you
have new binaries.

to rule out whether MKL is the culprit, you could compile the
code with the internal BLAS/LAPACK by setting MYLIB to blas_and_lapack
or try the ATLAS binaries from 
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#atlas

for them you need to set MYLIB to empty and add (assuming you have p4)
-L/some/path/to/atlas -latlas_p4 to LIBS


regards,
	axel.

DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Si...examples/example01/./run_example: line 570:  3382 Violación de
DM> segmento   $PW_COMMAND <si.scf.$diago.in >si.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Si...examples/example01/./run_example: line 570:  3384 Violación de
DM> segmento   $PW_COMMAND <si.band.$diago.in >si.band.$diago.out
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Al...examples/example01/./run_example: line 570:  3387 Violación de
DM> segmento   $PW_COMMAND <al.scf.$diago.in >al.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for Al...At line 70 of file
DM> error.F90 (Unit 6)
DM> STOP 2
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Cu...examples/example01/./run_example: line 570:  3392 Violación de
DM> segmento   $PW_COMMAND <cu.scf.$diago.in >cu.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Cu...examples/example01/./run_example: line 570:  3394 Violación de
DM> segmento   $PW_COMMAND <cu.band.$diago.in >cu.band.$diago.out
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Ni...examples/example01/./run_example: line 570:  3397 Violación de
DM> segmento   $PW_COMMAND <ni.scf.$diago.in >ni.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for Ni...At line 70 of file
DM> error.F90 (Unit 6)
DM> STOP 2
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Si...examples/example01/./run_example: line 570:  3402 Violación de
DM> segmento   $PW_COMMAND <si.scf.$diago.in >si.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Si...examples/example01/./run_example: line 570:  3404 Violación de
DM> segmento   $PW_COMMAND <si.band.$diago.in >si.band.$diago.out
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Al...examples/example01/./run_example: line 570:  3407 Violación de
DM> segmento   $PW_COMMAND <al.scf.$diago.in >al.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for Al... done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Cu...examples/example01/./run_example: line 570:  3412 Violación de
DM> segmento   $PW_COMMAND <cu.scf.$diago.in >cu.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Cu...examples/example01/./run_example: line 570:  3414 Violación de
DM> segmento   $PW_COMMAND <cu.band.$diago.in >cu.band.$diago.out
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Ni...examples/example01/./run_example: line 570:  3417 Violación de
DM> segmento   $PW_COMMAND <ni.scf.$diago.in >ni.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Ni...examples/example01/./run_example: line 570:  3419 Violación de
DM> segmento   $PW_COMMAND <ni.band.$diago.in >ni.band.$diago.out
DM>  done
DM> ____________________________________________________________________________
DM> |Universidad Nacional de Colombia
DM> |Grupo de Química Teorica
DM> |diegovmorenor at gmail.com
DM> |dvmorenor at unal.edu.co
DM> _______________________________________________
DM> Pw_forum mailing list
DM> Pw_forum at pwscf.org
DM> http://www.democritos.it/mailman/listinfo/pw_forum
DM> 
DM> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.