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

[R. David]

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,


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  R. David - david at unistra.fr
  Responsable du meso-centre 
  UdS / Direction Informatique
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