Molcas Forum

LucaBabetto

Member

Registered: 2018-11-21

Posts: 31

Use SEWARD output files for other calculations

Hello,

I would like to use the ONEINT and ORDINT files calculated from a previous SEWARD calculation in a new run so I don't have to calculate the integrals everytime.

The input for the SEWARD run is:

&GATEWAY
  Title = Eu | SEWARD integrals
  Coord = Eu.xyz
  Basis = ANO-RCC-VTZP
  Group = NoSym
  Douglas-Kroll
  AMFI
  ANGMOM; 0.000000 0.000000 0.000000
&SEWARD
> COPY $Project.OneInt $CurrDir/Eu_ONEINT
> COPY $Project.OrdInt $CurrDir/Eu_ORDINT

And this saves the Eu_ONEINT and Eu_ORDINT files in the wanted directory. I then tried running a UHF calculation as

&GATEWAY
  Title = Eu | UHF guess orbitals
  Coord = Eu.xyz
  Basis = ANO-RCC-VTZP
  Group = NoSym
  Douglas-Kroll
  AMFI
  ANGMOM; 0.000000 0.000000 0.000000
> COPY $CurrDir/Eu_ONEINT ONEINT
> COPY $CurrDir/Eu_ORDINT ORDINT
&SCF
  UHF
  Charge = +3
  ZSpin = 6

But the program exits with the following error:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                                &SCF

                       only a single process is used, running in SERIAL mode
                       available to each process: 2.0 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: get_iScalar                                                ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Data not defined FMM                                                 ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: scf at Wed Nov 21 11:15:46 2018 /rc=_RC_INTERNAL_ERROR_ ---
*** files: xmldump
    saved to directory /local/home/carlotto/luca/Eu/HF

    Timing: Wall=2.24 User=0.86 System=0.47

So it seems the program cannot find/use the files I want.

I tried using all of the following:

> COPY $CurrDir/Eu_ONEINT ONEINT
> COPY $CurrDir/Eu_ONEINT $WorkDir/ONEINT
> COPY $CurrDir/Eu_ONEINT $WorkDir/$Project.OneInt
ln -fs $CurrDir/Eu_ONEINT ONEINT
ln -fs $CurrDir/Eu_ONEINT $WorkDir/ONEINT
ln -fs $CurrDir/Eu_ONEINT $WorkDir/$Project.OneInt

But I still get the same error.

I can't find any answer in the manual, may I kindly ask help here?

Thank you.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Use SEWARD output files for other calculations

It's not just the integrals, you also need the RunFile (at least). And since GATEWAY overwrites the RunFile, you should skip that too.

LucaBabetto

Member

Registered: 2018-11-21

Posts: 31

Re: Use SEWARD output files for other calculations

Thank you very much, saving RUNFILE did the trick!

Another question if I may. I would like to try the CHOLESKY decomposition in order to save disk space. Which are the files I need to save in this case? From the manual it seems I need the CHVEC, CHORST, CHRED and CHOR2F files and since the 2-electron integrals information is saved on these files, I don't have to save ORDINT anymore.

However, it doesn't seem to be able to find CHVEC. Just above the end of the file I see this:

 II. I/O Access Patterns
  - - - - - - - - - - - - - - - - - - - -
  Unit  Name               % of random
                         Write/Read calls
  - - - - - - - - - - - - - - - - - - - -
   1  RUNFILE             28.6/  10.1
   2  NQGRID              50.0/   0.0
   3  ONEREL              96.2/   4.0
   4  ONEINT              96.6/  22.6
   5  CHRDL               44.8/  25.9
   6  CHVCL1               0.0/ 100.0
   7  CHRSTL               0.0/   0.0
   8  CHOMAP              96.4/   0.0
   9  CHRED                0.0/  50.0
  10  CHORST               8.0/   0.0
  11  CHVEC1               0.0/   0.0
  12  CHODIAG              0.0/   0.0
  13  CHOSEL1              0.0/  99.1
  - - - - - - - - - - - - - - - - - - - -

So it seems I need to save CHVEC1 instead of CHVEC. Do I also need to save all the other CH* files? Right now I'm carrying out these calculations on a single atom for testing, when I will perform calculations on the whole molecule, will the program output other files such as CHVEC2, CHVEC3, etc?

Thank you.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Use SEWARD output files for other calculations

I don't know, I would just save everything after running SEWARD.

LucaBabetto

Member

Registered: 2018-11-21

Posts: 31

Re: Use SEWARD output files for other calculations

How can I do that? Is there a command to save all output files to $CurrDir without specifying the name like in $Project.OneInt?

Thank you

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Use SEWARD output files for other calculations

you could use >SHELL, but it's probably easier to do it in your submit script (or manually, if WorkDir doesn't disappear)