[molpro-user] "Decompression error" with parallel molpro

[Andy May]

Please download a more recent 2010.1 tarball; when 2010.1.25 was created 
Intel 13 did not even exist.

Also, options '-i8 -x86_64 -noopenmp -blas -lapack' are all default so 
you should get the same CONFIG without them, but a less cluttered 
CONFIGURE_OPTIONS line.

Best wishes,

Andy

On 26/05/13 06:29, R. David wrote:
> Dear molpro users,
>
> I am trying to run a parallel version of Molpro on a quite standard Linux configuration : Scientific Linux 6.2 on a 64 bit system, using OpenMPI and Infiniband, with Intel compilers 13.1
>
> Molpro version :  molpro.2010.1.25
>
> Global Array version : 5-1-1
>
> I compiled global array with openib and the Intel compilers
>
> I compiled Molpro with the folliwing configure command :
> ./configure -i8 -x86_64 -ifort -icc -noopenmp -openmpi -mpp -mppbase /usr/local/ga -blas -lapack -prefix /usr/local/molpro
>
> With simple tests and even on 1 processor, molpro always fail with :
>
> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>   Contracted 2-electron integrals neglected if value below      1.0D-11
>   AO integral compression algorithm  1   Integral accuracy      1.0D-11
>
>       231.735 MB (compressed) written to integral file ( 45.3%)
>
>       Node minimum: 231.735 MB, node maximum: 231.735 MB
>
>
>   NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   49931726.     BUFFER LENGTH:  32768
>   NUMBER OF SEGMENTS:   4  SEGMENT LENGTH:   15999517      RECORD LENGTH: 524288
>
>   Memory used in sort:      16.56 MW
>
>   Decompression error, lenout=********  lenbf=   32768
>
>   GLOBAL ERROR fehler on processor   0
> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
>
> Attached is my CONFIG file.
>
> By any chance, would you have any clue on this ?
>
> 	Best regards,
>
>
>
>
>
>
> ---------------------------------------------------------
>    R. David - david at unistra.fr
>    Responsable du meso-centre
>    UdS / Direction Informatique
>    Tel. : 03 68 85 45 48
> ---------------------------------------------------------
>
>
>
>
>
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