[molpro-user] [SCF] more than 2000,

Tue Jul 2 14:34:27 BST 2013

Hello,
I know this one well. Are you linking with the 64-bit blas libraries?
There is a "quirk" in the call to the subroutine where it passes as
workspace all the available memory so if there is more than 2Gb
available memory and you are calling the 32-bit libraries you get
an overflow.
(You can quickly test by reducing the memory so there is less than 2Gb
available to get past that point but then you're stuffed when you get
to the post-scf.)
Rika
> 
> Dear Molpro developers & users,
> 
> When I ask for more than 2000,MW I get on the 2nd iteration of the SCF prog=
> ram :
> 
>    ** On entry to DGESVD parameter number ** had an illegal value
> 
> Please find below the input. I also attach the two outputs (2000,MW and 300=
> 0,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 =3D 24 GB
> 
> ***
> memory,3000,MW
> basis=3Daug-cc-pvdz
> symmetry,nosym;
> geomtyp=3Dxyz
> geometry=3D{
>     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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