[molpro-user] Full CI not running properly

[Peter Knowles]

I have tried this job (after reducing the memory request, as my computer does not have 120Gb) and it runs fine, although takes a few hours. If that really is the last line of output that you see, perhaps the problem is that you are trying to allocate more memory than you really have?
Peter
> On 26 Jul 2017, at 14:54, Hua-Kuang Lee <leehuaku at chemistry.msu.edu> wrote:
> 
> Dear Molpro Users,
> 
> I running into a problem with Full CI. Sometimes the program would run without any problem and at some other time the program would not run using the exact the same coding.  When the program does not run, it would show the following output and stop there forever until I kill the job. 
> 
>  **********************************************************************************************************************************
>  LABEL *
>  Linux-2.6.32-642.11.1.el6.x86_64/css-014(x86_64) 64 bit serial version                  DATE: 24-Jul-17          TIME: 10:17:01
>  **********************************************************************************************************************************
> 
>  SHA1:             c51528690e241e4bfddaa1efad45229768b24895
>  ****************
> 
> The system I am running is 3 Hydrogens.  I had found a topic in the forum (http://www.molpro.net/pipermail/molpro-user/2005-August/001509.html) that might be related to this problem. I am using Molpro 2012.1, and I am wondering has this bug been corrected? If so, what could be the cause of the job not running properly? 
> 
> Thanks in advance,
> Hua-Kuang
> 
> 
> ***
> memory,15000,m
> geometry={h;
>           h2, h, r(i);
>           h3, h, r(i), h2, 60}
> 
> x=[0.97,0.96] bohr
> i=0
> do ir=1,#x
> i=i+1
> r(i)=x(ir)
> 
> gthresh, energy=1.d-12, twoint=1.d-12, zero=1.d-14, coeff=1.d-5
> accu[racy]=10
> basis = aug-cc-pV5Z
> {casscf;wf,3,1,1}
> ecasscf(i)=energy
> {fci;wf,3,1,1;state,2}
> e1fci(i)=energy(1)
> e2fci(i)=energy(2)
> enddo
> table,r,ecasscf,e1fci,e2fci
> head, r,E_CASSCF,E1_FCI,E2_FCI
> title,energy for aug-cc-pV5Z
> ---
> 
> 
> 
> 
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone: +44 29 208 79182
Email: KnowlesPJ at Cardiff.ac.uk 

Yr Athro Peter J. Knowles
Yr Ysgol Cemeg, Prifysgol Caerdydd,
Prif Adeilad, Plas y Parc
Caerdydd CF10 3AT, DU
Ffôn: +44 2920 879182
Ebost: KnowlesPJ at Caerdydd.ac.uk
Ysgrifennwch ataf yn Gymraeg neu Saesneg