[molpro-user] Problem with reading saved orbitals record - molpro 2012.1...

[Peter Knowles]

Dear Lukasz,

The problem is in the input. 'start' indicates, as the error message suggests, the record where CCSD amplitudes from a previous run can be obtained. You have pointed this towards the location of your Hartree-Fock orbitals; perhaps instead you meant to say 'orbital,2102.2' (although this would be unnecessary in this job).

There was some confusion in both documentation and implementation of this in earlier versions of Molpro. It was cleaned up to the present consistent behaviour in March 2013, and appears in version 2012.1.1 and later.

Peter

On 16 Aug 2013, at 13:35, Lukasz Serafin <Lukasz.Serafin at nottingham.ac.uk> wrote:

> Dear Molpro users
> 
> I have a problem with every calculations which contains the saving a orbital record procedure.
> I did simple test calculations, single point calculations of NO-NN.
> At the first step I'm doing the RHF calculations then default CCSD(T)-F12. 
> 
> The RHF calculation is working fine (the orbitals are saved according to output)  until the amplitudes for RCCSD(T)-F12 should be read from the 2102.2 orbitals record, and the calculation crushed with the error :
> 
> "
> 
> Spin contamination <S**2-Sz**2-Sz>     0.00000000
>  Reference energy                   -238.291419356158
>  RHF-RMP2 correlation energy          -0.819430354594
> !RHF-RMP2 energy                    -239.110849710752
> (NB above energy spin projected)
> type of record                      2                  2102
>                     4 RHF
> 
> Starting RCCSD calculation
> 
> ? Error
> ? Trying to restart amplitudes from a record that does not contain amplitudes
> ? The problem occurs in ccrest
> 
> GLOBAL ERROR fehler on processor   0
> fehler 1 (0x1).
> PPIDD_Error: now exiting...
> 
> "
> 
> The similar errors occurred whatever method, basis set or molecule model I used in the every case when save,orbital procedure is on. 
> There is always a problem with reading a orbital record. 
> I'm using the : "molpro -W $WFUDIR" command in submission script provided by HPC Nottingham team and the wfu/scratch folders are created in every HPC user home folder... 
> Please not that, I've not got above error when I'm using different HPC clusters, calculations is working flawlessly..  
> 
> 
> 
> 
> Is it the problem with the Molpro 2012.1 installation/compilation or our HPC Nottingham hardware/software setup ?
> 
> 
> Thank you for any tips or suggestion.
> 
> I attached the in/out put  I also pasted the input below.
> 
> 
> 
> Input: 
> ***, CCSD-F12 presentation-NO-NN interactions
> memory,1000,M
> 
> 
> basis=vtz-f12
> 
> symmetry,X
> 
> geometry={angstrom
> N1		0.0000000	0.6155223 1.9250245
> O1		0.0000000	-0.5358858 1.9369759
> N2		0.0000000	-0.5505092 -2.0630881
> N3		0.0000000	0.5471118	-2.0744812
> 
> }
> 
> 
> 
> 
> {rhf,maxdis=5,iptyp='KAIN',nitord=1;shift,-0.8,-0.2;
> occ,13,2;core,4,0;
> wf,29,1,1;
> maxit,600;
> orbital,2102.2}
> 
> {RCCSD(T)-F12A,SCALE_TRIP=1,check=0,ignore_bad_singles=1;
> start,2102.2}
> 
> 
> 
> 
> Best wishes
> 
> 
> Lukasz Serafin
> 
> 
> 
> 
> =============================================
> "I know that this defies the law of gravity, 
> but, you see, I never studied
> law. "    -Bugs Bunny
> =============================================
> Lukasz M. Serafin
> Postdoctoral Research Fellow
> School of Chemistry, University of Nottingham
> University Park,  Nottingham NG7 2RD
> =============================================
> email: Lukasz.Serafin at nottingham.ac.uk
> =============================================
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> 
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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 
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