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

[Andy May]

David,

Why would you compile 2010.1.25 when there are more recent 2010.1 
versions available to download?

Best wishes,

Andy

On 06/06/13 07:42, R. David wrote:
> Hello,
>
> By the way, which Intel comiler would suit for compiling 2010.1.25 ? V11 Compilers ?
>
> 	Best regards,
>
>
> Le 30 mai 2013 à 00:48, Andy May a écrit :
>
>>
>> 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
>>> ---------------------------------------------------------
>>>
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>
>
> ---------------------------------------------------------
>    R. David - david at unistra.fr
>    Responsable du meso-centre
>    UdS / Direction Informatique
>    Tel. : 03 68 85 45 48
> ---------------------------------------------------------
>
>
>