[CPMD-list] [Fwd: Fw: VDB on BlueGene]

[Nisanth Nair]

Hi,
Just one more remark. The test of number of taskgroups is not necessary in 
RHOV. You can safely remove
IF(NOGRP.GT.1) CALL STOPGM('RHOV','NO GROUPS ALLOWED')
in rhov.F.
This correction is already in the development branch of CPMD. 
best regards,
Nisanth

On Monday 23 July 2007 16:10, Axel Kohlmeyer wrote:
> On Mon, 23 Jul 2007, Philip Shemella wrote:
>
>
> PS> Dear CPMD'ers,  Forgive the possible double post.
> PS>
> PS> Brock is running into some problems with the B_VDB_PBE_NLCC.psp and
> PS> corrected Al_VDB_PBE_NLCC.psp.    I think the error is actually not
> PS> related to blue gene because it was reproduced on an AMD cluster.  The
> PS> B_VDB_PBE_NLCC.psp works for BH3, a B atom, and other test cases.
>
> phil, brock
> please note, that the error message is pretty clear:
> there is no TASKGROUP support for VDB pseudopotentials.
> that will happen on any machine. the potentials should
> work without TASKGROUPs, though.
>
> you should also be able to generate a matching norm-conserving
> boron pseudopotential from the existing boron BLYP potential
> (just use the same cutoffs). boron is not a very critical
> element to generate a pseudopotential for.
>
> cheers,
>    axel.
>
> PS>
> PS> Thanks, Phil Shemella
> PS> RPI
> PS>
> PS> ==============Original message text===============
> PS> From: Brock Russell <russeb4 at rpi.edu>
> PS> Date: Mon, 23 Jul 2007 9:03:43 EDT
> PS> Subject: VDB on BlueGene
> PS>
> PS> Hello.
> PS>
> PS> I am attempting to run a geometry optimization of a silicon and boron
> PS> system on Blue Gene.  The only PBE pseudopotential for boron that I
> have PS> is VDB.  I have not been able to successfully run the
> optimization, PS> however.  I get the error message "PROGRAM STOPS IN
> SUBROUTINE RHOV| NO PS> GROUPS ALLOWED [PROC= 120]".  Has anyone else
> encountered this problem PS> and found a solution?  Below is my input file.
>  Thank you.
> PS>
> PS> &CPMD
> PS>    OPTIMIZE GEOMETRY
> PS>    CONVERGENCE ORBITALS
> PS>     1.0d-6
> PS>    CONVERGENCE GEOMETRY
> PS>     1.0d-3
> PS>    MIRROR
> PS>    REAL SPACE WFN KEEP
> PS>    MEMORY BIG
> PS>    TASKGROUPS
> PS>    4
> PS>    LSD
> PS> &END
> PS>
> PS> &SYSTEM
> PS>     ANGSTROM
> PS>     SYMMETRY
> PS>     8
> PS>     CELL
> PS>     15.44604 1.29483 1.29483 0 0 0
> PS>     CUTOFF
> PS>     60.0
> PS>     MULTIPLICITY
> PS>     2
> PS> &END
> PS>
> PS> &DFT
> PS>    NEWCODE
> PS>    FUNCTIONAL PBE
> PS> &END
> PS>
> PS> &ATOMS
> PS> *H_MT_PBE.psp KLEINMAN-BYLANDER
> PS>    LMAX=S
> PS>     48
> PS>      -0.601739631344      6.087628504715     -5.542406785273
> PS>      -2.646887735823      4.871738535216     -5.556326330436
> PS> ...
> PS>       8.811454620704      1.560681735720    -10.632451505536
> PS>      12.672684841313      1.562379491434    -10.627786212344
> PS>
> PS> *Si_MT_PBE.psp KLEINMAN-BYLANDER
> PS>    LMAX=D
> PS>     63
> PS>      -0.851095059925     -0.670949347743     -1.704606351653
> PS>       1.116030039990     -3.399230179248     -3.641686059825
> PS>       1.104390383716      0.682368765990     -5.562235088354
> PS> ...
> PS>      10.433930271062      4.703038028393     -5.564567861554
> PS>
> PS> *B_VDB_PBE_NLCC.psp FORMATTED NEWF NLCC
> PS>    LMAX=P
> PS>    1
> PS>     -0.815283967236     -2.044258752853     -3.619975649824
> PS>
> PS> &END
> PS>
> PS> Brock
> PS> RPI
> PS>
> PS>
> PS> ===========End of original message text===========
> PS>
> PS>
> PS>
> PS>
> PS>
> PS>
> PS>
> PS>
> PS> _______________________________________________
> PS> CPMD-list mailing list
> PS> CPMD-list at cpmd.org
> PS> http://cpmd.org/mailman/listinfo/cpmd-list
> PS>

-- 
=========================================================================== 
 Nisanth N. Nair
 Lehrstuhl fuer Theoretische Chemie   Tel: ++49 (0)234 32 22121
 Ruhr-Universitaet Bochum                     Fax: ++49 (0)234 32 14045
 Universitaetstrasse 150
 D-44801 Bochum, Germany
 Email: nisanth.nair at theochem.ruhr-uni-bochum.de
 Web  : http://www.theochem.ruhr-uni-bochum.de
===========================================================================