[molpro-user] SO calculation crashes at beginning of SEWLS

[Peter Knowles]

This is a known problem that was fixed recently. 2008.1 at patch level  
38 will work.
Peter

On 20 May 2009, at 01:35, Benj FitzPatrick wrote:

> Hello,
> I'm trying to look at the spin-orbit splitting in Br (or Cl or I)  
> using 2008.1
> patchlevel 31.  The job keeps crashing with an ARMCI/GA error at the  
> start of
> the spin-orbit integral calculations.  This happens when I use  
> symmetry and when
> I specify nosym.  I have tried versions compiled with pathscale +
> goto/lapack/ga-4.0.8, ifort + mkl/ga-4.0.8, and the precompiled binary
> (patchlevel 5).  All of these calculations are on dual core  
> opterons.  I have
> put the error and the input file below.
> Thanks,
> Benj FitzPatrick
> University of Chicago
>
> error
> -----------------
> 1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)
>
> Modified from original SEWARD code by Alexander Mitrushchenkov
>
> Original version: December 2001, 2D-derivatives modifications:  
> Stuttgart 2004
>
>
> The following spin-orbit components are calculated:
>
>    Operator      Symmetry
>
>      LSX            1
>      LSY            1
>      LSZ            1
>
> Integral cutoff:   0.10E-06
>
> Time for Seward_LS:       0.15 sec
> 0:0:nga_read_inc: ARRAY NOT ACTIVE:: 0
> (rank:0 hostname:alfredm.uchicago.edu pid:1962):ARMCI DASSERT fail.
> armci.c:ARMCI_Error():260 cond:0
>  0: ARMCI aborting 0 (0).
>  0: ARMCI aborting 0 (0).
> tmp =
> /home/benjfitz/pdir//cluster/molprop-2008.1_10_4/ 
> molprop_2008_1_Linux_x86_64_i8.exe.p
> Creating: host=alfredm.uchicago.edu, user=benjfitz,
>           file=/cluster/molprop-2008.1_10_4/ 
> molprop_2008_1_Linux_x86_64_i8.exe,
> port=60843
>  1: interrupt(1)
> WaitAll: No children or error in wait?
> [1]+  Exit 127                nohup sh 4runme.sh
>
>
> input file
> --------------------
> ***,Br
> memory,200,M
> gprint,basis,orbital,civector
> gthresh,orbital=1.d-6,civec=1.d-6
> molecule='Br'
>
> geometry={nosym; Br}
>
> basis={
> ecp,br,ECP28MDF;
> sp,br,ECP28MDF;c;
> s,br,0.041;
> p,br,0.030;
> d,br,0.7062,0.2639,0.1047;
> f,br,0.5515,0.2580;
> }
>
> cpp,init,1;
> Br,2,0.266,,,2.259;
>
> {hf;wf,7,1,1;orbital,2100.2}      !SCF to obtain sample wf. Used  
> ground-state
> config.
>
> {mcscf;
> occ,4;
> closed,0;
> wf,7,1,1; state,3}
>
> {ci;occ,4; closed,0; wf,7,1,1; state,3; noexc; save,3010.1}
>
> {ci;occ,4; closed,0; wf,7,1,1; state,3; save,4010.1}
>
> lsint      !call spin-orbit code
>
> !so calc w/ mcscf
> {ci;hlsmat,ecp,3010.1} !rerun CI with SO info
>
> !SO calc w/ mrci
> {ci;hlsmat,ecp,4010.1} !rerun CI with SO info
>
> pop   !call Mulliken population analysis
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html