[molpro-user] CASPT2 sudden exit with out printing any error message

Mon Sep 8 12:47:49 BST 2014

Dear Users,

I apologise for my ignorance. I confused hard disk memory with RAM and
assumed that I had enough memory to run the job when in fact the memory per
node in our cluster was not sufficient to run the job.

Regards
Mahesh

On Sat, Sep 6, 2014 at 4:30 PM, <molpro-user-request at molpro.net> wrote:

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> Today's Topics:
>
>    1. CASPT2 sudden exit with out printing any error message (G Mahesh)
>    2. Re: pseudo canonical orbitals (Peter Knowles)
>    3. high level question: computing excited states/non-adiabatic
>       couplings/dipoles/multipoles for mid-weight elements in molpro
>       vs. other programs (Markson, Samuel)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 5 Sep 2014 16:57:21 +0530
> From: G Mahesh <gmahesh at students.iiserpune.ac.in>
> To: molpro-user at molpro.net
> Subject: [molpro-user] CASPT2 sudden exit with out printing any error
>         message
> Message-ID:
>         <CACbNavz-FPLbTvw3Mox2srG4g3v0Ae8qM=
> gHrqrszswH6RQ9Cw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Users
>
> I'm performing a caspt2 calculation for a triplet ground and excited state
> with 4 state averaged (S0, S1, T1 and T2) casscf wave function as reference
> for caspt2 single point energy but, it is stopping suddenly and exiting
> with out printing any error message (have copied the end part of out put).
> For some calculations it was exited after some iterations of CASPT2.
>
> Here is the part of the input
>
> memory,1000,m
>  gprint,orbitals=5
>  symmetry,nosym
>  geometry={
> ---
> }
>  {multi
>  occ,41
>  closed,28
>  wf,72,1,0;state,2
>  wf,72,1,2;state,2
>  maxiter,40;
>  }
>
>  {rs2c,shift=0.3,maxiti=200
>  state,1,1
>  wf,72,1,2
>  maxit,100}
>
>  {rs2c,shift=0.3,maxiti=200
>  state,1,2
>  wf,72,1,2
>  maxit,100}
>
> Partial out put
>
>  Number of internal configurations:               736164
>  Number of singly external configurations:     246614940
>  Number of doubly external configurations:       8629935
>  Total number of contracted configurations:    255981039
>  Total number of uncontracted configurations:36317526245
> -----
>
> I guess it's not the issue related to memory exceeds total system memory.
> we have 438 Gb of memory per each node and I have asked for 128 Gb of
> memory
>
> Filesystem            Size  Used Avail Use% Mounted on
> /dev/sda1              16G  3.2G   12G  22% /
> tmpfs                  32G     0   32G   0% /dev/shm
> /dev/sda5             438G   49G  367G  12% /state/partition1
> /dev/sda2             3.9G  283M  3.4G   8% /var
>
>
> Should I have to increase the memory? I hope I'm not making any silly
> mistake in my input.
>
> Thanks in advance for your suggestions
>
> Mahesh
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> ------------------------------
>
> Message: 2
> Date: Fri, 5 Sep 2014 11:14:55 +0000
> From: Peter Knowles <KnowlesPJ at cardiff.ac.uk>
> To: Kaveh Haghighi Mood <haghighi at pc.rwth-aachen.de>
> Cc: Molpro user mailing list <molpro-user at molpro.net>
> Subject: Re: [molpro-user] pseudo canonical orbitals
> Message-ID: <3D4E4B8B-73C0-4A1A-B1CE-BDFF27DC8331 at cardiff.ac.uk>
> Content-Type: text/plain; charset="us-ascii"
>
>
> On 5 Sep 2014, at 09:29, Kaveh Haghighi Mood <haghighi at pc.rwth-aachen.de>
> wrote:
>
> > Dear all,
> >
> > Molpro prints out pseudo canonical orbitals after MCSCF calculation with
> energies. In HF method orbital energies are
> > Fock operator. I what to know what are this printed numbers
>
> They are the eigenvalues of the effective Fock matrix built with the
> one-particle density matrix - see equation (21) of
> http://dx.doi.org/10.1016/0301-0104(80)80045-0 .
>
> > and is it possible to print those also for external (not optimized
> virtual)
> > orbitals.
>
> gprint,orbital=9999 in the input before the mcscf/multi/casscf command
> will cause all virtuals to be printed; reduce the number to print only a
> few.
>
> Peter
>
>
>
> --
> 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
> WWW
> http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>
>
>
>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Fri, 5 Sep 2014 18:34:03 -0400
> From: "Markson, Samuel" <smarkson at cfa.harvard.edu>
> To: molpro-user at molpro.net
> Subject: [molpro-user] high level question: computing excited
>         states/non-adiabatic couplings/dipoles/multipoles for mid-weight
>         elements in molpro vs. other programs
> Message-ID:
>         <CAEfqk7PDL2doM_93Ka67i9Fb9kj=
> ciLpAri7OdrzGGGK+rDBVQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Molpro users,
>
> Rather high-level question here:  I am hoping to produce potential curves
> (excited and otherwise--up through Rydberg) for alkali and alkali-halide
> diatomics (Rb2 and NaI being the first targets), along with non-adiabatic
> couplings and dipole/higher multipole moments.  What are the community's
> thoughts on such calculations in molpro, when compared to other programs (I
> am thinking mainly of molcas, but perhaps there are other recommendable
> tools that I should benchmark)?  Can I expect such calculations to be
> accurate, even for avoided-crossing-laden excited states, and possibly
> incorporating heavier elements?
>
> For context, I'm mainly an AMO physicist who is usually content to use
> other people's potential curves (typically for TDSE calculations), but who
> is suddenly compelled to produce his own.  To wit, while I can happily run
> molpro calculations, I don't have a sharp sense of what pitfalls there
> might be in trying to produce states on somewhat heavier elements up
> through the Rydberg regime, and then studying the Stark effects on those
> states (as I realize many basis sets happily leave off those
> elements/regimes).
>
> All forms of kibitzing appreciated.
>
> Thanks in advance!
>
> Samuel
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