[molpro-user] [SCF] more than 2000, MW gives : "** On entry to DGESVD parameter number ** had an illegal value"

[Jeff Hammond]

That error from DGESVD is consistent with passing a 64b integer to a
32b LAPACK library.  I don't know the details of the Molpro
configuration but since you are crossing the 2^31 byte boundary in
your memory usage, it strikes as likely that something related to this
is causing your error.  Perhaps you can inspect your configuration for
use of 64b integers in Molpro but a 32b BLAS/LAPACK library.

Jeff

On Tue, Jul 2, 2013 at 7:22 AM, Edrisse Chermak
<edrisse.chermak at kaust.edu.sa> wrote:
>
> Dear Molpro developers & users,
>
> When I ask for more than 2000,MW I get on the 2nd iteration of the SCF
> program :
>
>   ** On entry to DGESVD parameter number ** had an illegal value
>
> Please find below the input. I also attach the two outputs (2000,MW and
> 3000,MW) for more details.
>
> Remarks :
> - I'm running the 2012.1 version in serial I compiled with blas 3.2.1
> - I get the same error with the native binary of version 2012.1
> - I know the SCF do not require more than 2000,MW. But I would like to run
> afterwards a df-lccsd(t)-f12 calculation. I know it needs more than 2000,MW
> from several tests I made.
> - The compute node I use has 49 GB of memory, so in theory enough for
> 3000,MW*8 = 24 GB
>
> ***
> memory,3000,MW
> basis=aug-cc-pvdz
> symmetry,nosym;
> geomtyp=xyz
> geometry={
>    51
> trimer
> C1, 0.103700000000E+01, 0.602310000000E+01,-0.242000000000E-01
> C2, 0.305000000000E+00, 0.367180000000E+01, 0.500000000000E-03
> C3,-0.196890000000E+01, 0.313050000000E+01, 0.118000000000E-01
> C4,-0.234770000000E+01, 0.451270000000E+01, 0.400000000000E-03
> C5,-0.134740000000E+01, 0.542180000000E+01,-0.109000000000E-01
> N6,-0.460000000000E-01, 0.504620000000E+01,-0.114000000000E-01
> N7,-0.693600000000E+00, 0.276020000000E+01, 0.120000000000E-01
> N8,-0.290530000000E+01, 0.217420000000E+01, 0.227000000000E-01
> O9, 0.150270000000E+01, 0.339130000000E+01,-0.300000000000E-03
> H10, 0.166560000000E+01, 0.589940000000E+01, 0.855600000000E+00
> H11,-0.266260000000E+01, 0.117180000000E+01, 0.265000000000E-01
> H12,-0.338050000000E+01, 0.482310000000E+01, 0.400000000000E-03
> H13,-0.153630000000E+01, 0.648610000000E+01,-0.202000000000E-01
> H14, 0.608900000000E+00, 0.702260000000E+01,-0.322000000000E-01
> H15, 0.165980000000E+01, 0.588270000000E+01,-0.905500000000E+00
> H16,-0.387340000000E+01, 0.243600000000E+01, 0.233000000000E-01
> C17,-0.530160000000E+01,-0.473800000000E+00, 0.800000000000E-03
> C18,-0.100210000000E+01,-0.111840000000E+01, 0.340000000000E-01
> C19,-0.498250000000E+01,-0.298600000000E+01,-0.353000000000E-01
> C20,-0.314260000000E+01,-0.177550000000E+01, 0.140000000000E-02
> C21,-0.286580000000E+01,-0.313650000000E+01,-0.172000000000E-01
> C22,-0.149260000000E+01,-0.356320000000E+01,-0.104000000000E-01
> N23,-0.628600000000E+00,-0.243280000000E+01, 0.170000000000E-01
> N24,-0.285000000000E-01,-0.201100000000E+00, 0.628000000000E-01
> N25,-0.227840000000E+01,-0.733900000000E+00, 0.261000000000E-01
> N26,-0.403210000000E+01,-0.387230000000E+01,-0.399000000000E-01
> N27,-0.451180000000E+01,-0.168240000000E+01,-0.103000000000E-01
> O28,-0.102740000000E+01,-0.468510000000E+01,-0.242000000000E-01
> H29,-0.509940000000E+01, 0.114400000000E+00, 0.897400000000E+00
> H30, 0.954400000000E+00,-0.450500000000E+00, 0.476000000000E-01
> H31,-0.604130000000E+01,-0.319130000000E+01,-0.486000000000E-01
> H32,-0.509250000000E+01, 0.135900000000E+00,-0.879800000000E+00
> H33,-0.635550000000E+01,-0.743200000000E+00,-0.650000000000E-02
> H34, 0.370800000000E+00,-0.264390000000E+01, 0.244000000000E-01
> H35,-0.263200000000E+00, 0.786600000000E+00, 0.572000000000E-01
> C36, 0.474150000000E+01,-0.381570000000E+01, 0.580000000000E-02
> C37, 0.321080000000E+01,-0.189170000000E+01, 0.167000000000E-01
> C38, 0.402530000000E+01, 0.298100000000E+00,-0.115000000000E-01
> C39, 0.538340000000E+01,-0.160200000000E+00,-0.291000000000E-01
> C40, 0.558040000000E+01,-0.149870000000E+01,-0.229000000000E-01
> N41, 0.454460000000E+01,-0.236910000000E+01,-0.900000000000E-03
> N42, 0.300790000000E+01,-0.551300000000E+00, 0.104000000000E-01
> N43, 0.376180000000E+01, 0.161180000000E+01,-0.168000000000E-01
> O44, 0.230510000000E+01,-0.272000000000E+01, 0.370000000000E-01
> H45, 0.429440000000E+01,-0.425080000000E+01, 0.897300000000E+00
> H46, 0.281410000000E+01, 0.198060000000E+01,-0.640000000000E-02
> H47, 0.621730000000E+01, 0.523500000000E+00,-0.469000000000E-01
> H48, 0.656950000000E+01,-0.193470000000E+01,-0.353000000000E-01
> H49, 0.580840000000E+01,-0.402540000000E+01,-0.143000000000E-01
> H50, 0.425860000000E+01,-0.426330000000E+01,-0.860300000000E+00
> H51, 0.451500000000E+01, 0.227330000000E+01,-0.340000000000E-01
> }
> {df-hf;start,atden}
> ---
>
> Thanks in advance,
> Best Regards,
> Edrisse
>
> --
> Edrisse Chermak
> Post-Doctoral Fellow
> Office : +966 2 8080705
> Catalysis center - Modeling group, building 3, 4th floor
> KAUST, Thuwal, Kingdom of Saudi Arabia
> http://kcc.kaust.edu.sa/Pages/Home.aspx
>
>
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-- 
Jeff Hammond
jeff.science at gmail.com