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

[R. David]

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
>> ---------------------------------------------------------
>> 
>> 
>> 
>> 
>> 
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>> Molpro-user at molpro.net
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>> 

---------------------------------------------------------
  R. David - david at unistra.fr
  Responsable du meso-centre 
  UdS / Direction Informatique
  Tel. : 03 68 85 45 48 
---------------------------------------------------------