onion with DFT and MCSCF failed
Just Got Here
10:15:24 AM PST - Fri, Mar 7th 2014
I am trying to run an
oniom calculations with MCSCF as a high theory (model) and DFT (B3LYP) as a low
theory(real). DFT it seems to work perfectly, while MCSCF is not running. This is strange
taking into account that absolutely the same MCSCF options and the same keywords in
separate calculations are running perfectly, while in onion not.

The copy of the error is here:
           ONIOM HIGH+MODEL

            ----------------
task_gradient: unknown theory 0

There is an error in the input file

For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation


For further details see manual section:




1:1:task_gradient: unknown theory:: -1
(rank:1 hostname:compute-0-16.local pid:2517):ARMCI DASSERT fail.
../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0

task_gradient: unknown theory 0

Below is my file:
title "baseon_initial"
start baseon_initial

charge -1

geometry units angstroms noautoz
N -0.95397587 2.95740479 2.14169265
Co -1.03175053 3.95352527 0.28303474
N -0.38447491 3.65785155 -1.66657841
N -2.21192196 2.39508772 -0.36274893
.....
.....

H 1.45933418 -2.66194209 2.68695155
end


basis high
C library "6-31G"
H library "6-31G"
Co library "6-31G**"
N library "6-31G"
end

basis low
C library "6-31G**"
H library "6-31G"
P library "6-31G**"
O library "6-31G**"
N library "6-31G**"
Co library "6-31G**"
end

MCSCF
multiplicity 2
ACTIVE 13
ACTELEC 13
maxiter 1999
END



dft
iterations 1999
mult 2
xc b3lyp
end


oniom
low dft basis low
high MCSCF basis high
model 60 charge 0 16 71 0.709 55 61 0.709 57 65 0.709 59 94 0.766
end

task oniom optimize



Best wishes,
Tudor

Forum Regular
4:19:33 PM PDT - Tue, Apr 15th 2014
Hi Tudor,

This bug has been fixed. However the problem in your input is that in the ONIOM block you specify the high level theory as "MCSCF" instead of as "mcscf". The case of the theory keyword was not handled properly and hence the code failed. As a work around please specify the mcscf in lower case.

Huub

Just Got Here
11:43:45 AM PDT - Thu, May 8th 2014
Manual doesn't specify the number of ONIOM optimization iterations
Dear Huub,
Thank you very much. I tried several versions until I found myself the same solution. I am trying to get you by phone but without any success. There is another problem in ONIOM of NwChem. Manual doesn't
specify the number of ONIOM optimization iterations. Default this number it seems to be equal to 20.
Usually a serious problem doesn't get fully optimized during only 20 iterations. At least this is happening always to my jobs. On the other hand, restarting ONIOM problems lead usually to a lower level of optimization step. In this way is quite difficult if not impossible to get the final geometry optimization point. Please, let me know how I can increase the number of geometry optimization steps in Oniom or how I can specify a certain number of geometry optimization steps so one can get a system geometry optimization in one run.
Thank you very much in advance,
Tudor

Forum Regular
5:26:49 PM PDT - Thu, May 8th 2014
Hi Tudor,

The way NWChem is structured ONIOM is considered an energy expression, and a geometry optimization is something you want to do with that energy expression. Hence the ONIOM input block describes all the settings to define the ONIOM energy expression but it does not contain anything that has to do with geometry optimization.

The geometry optimization is actually performed by the DRIVER module (this module can use any energy expression in NWChem from SCF all the way to CCSD(T)). Hence if you want to change the default number of geometry optimization steps you need to tell the DRIVER module about that. It provides the MAXITER keyword for that purpose. I would recommend a DRIVER block like

 driver

    clear

    maxiter 50

 end

 task oniom optimize

Of course, please feel free to substitute any number of iterations that seems relevant to your applications.

I hope this helps, Huub

Just Got Here
1:57:44 PM PDT - Mon, May 12th 2014
Dear Huub,
Thank you again for your help. Now my job is running but I guess there is a last question to solve in order to get it converged. This is a problem dealing with bond cleavage process in Vitamin B12.
The problem is running smoothly but is always stopping when is close to convergence i.e. when Co-C bond is close to cleavage. The error is showed in MCSCF part of the ONIOM :

216432         -0.07639173          2  3  4  5  6  7 11  2  3  4  5  6 11

   216437         -0.03228275          2  3  4  5  6  7 11  2  3  4  5  7 11



         Number of sigma calls:        1

                      o<<<<< (aa):             0.24

                      o<<<<< (bb):             0.25

                      o<<<<< (ab):             0.26

                      o<<<<< (total)           0.75

                      o<<<<< (aa) ff           0.00

                      o<<<<< (aa) gop          0.00

                      o<<<<< (aa) dot          0.00

                      o<<<<< (ab) str          0.00

                      o<<<<< (ab) gath         0.00

                      o<<<<< (ab) dotab        0.00

                      o<<<<< (ab) scat         0.00

                      o<<<<< (ab) sync         0.00

                      o<<<<< Density           2.68

                      o<<<<< Density one       0.71

                      o<<<<< Density two       1.09

                      o<<<<< Density ab        0.88

                      o<<<<< Spin adapt        0.00

                      o<<<<< Symm adapt        0.00



                      o<<<<< (ab) max sync:      0.00

sym_movecs_adapt: no significant component?        1

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at

http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:

No section for this category



8:8:sym_movecs_adapt: no significant component?:: 1
(rank:8 hostname:compute-0-22.local pid:11228):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0:Terminate signal was sent, status=: 15
(rank:0 hostname:compute-0-21.local pid:24683):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0

I ask you a favor to give me the solution of how I can avoid this error.
Thank you very much in advance,
Tudor

Just Got Here
1:59:43 PM PDT - Mon, May 12th 2014
sym_movecs_adapt: no significant component? 1
Dear Huub,
Thank you again for your help. Now my job is running but I guess there is a last question to solve in order to get it converged. This is a problem dealing with bond cleavage process in Vitamin B12.
The problem is running smoothly but is always stopping when is close to convergence i.e. when Co-C bond is close to cleavage. The error is showed in MCSCF part of the ONIOM :

216432 -0.07639173 2 3 4 5 6 7 11 2 3 4 5 6 11

  216437         -0.03228275          2  3  4  5  6  7 11  2  3  4  5  7 11




        Number of sigma calls:        1



                     o<<<<< (aa):             0.24



                     o<<<<< (bb):             0.25



                     o<<<<< (ab):             0.26



                     o<<<<< (total)           0.75



                     o<<<<< (aa) ff           0.00



                     o<<<<< (aa) gop          0.00



                     o<<<<< (aa) dot          0.00



                     o<<<<< (ab) str          0.00



                     o<<<<< (ab) gath         0.00



                     o<<<<< (ab) dotab        0.00



                     o<<<<< (ab) scat         0.00



                     o<<<<< (ab) sync         0.00



                     o<<<<< Density           2.68



                     o<<<<< Density one       0.71



                     o<<<<< Density two       1.09



                     o<<<<< Density ab        0.88



                     o<<<<< Spin adapt        0.00



                     o<<<<< Symm adapt        0.00




                     o<<<<< (ab) max sync:      0.00

sym_movecs_adapt: no significant component? 1



This error has not yet been assigned to a category



For more information see the NWChem manual at

http://nwchemgit.github.io/index.php/NWChem_Documentation



For further details see manual section:

No section for this category




8:8:sym_movecs_adapt: no significant component?:: 1
(rank:8 hostname:compute-0-22.local pid:11228):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0:Terminate signal was sent, status=: 15
(rank:0 hostname:compute-0-21.local pid:24683):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0

I ask you a favor to give me the solution of how I can avoid this error.
Thank you very much in advance,
Tudor


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