problem with task scf
Just Got Here
10:53:25 PM PST - Sat, Dec 21st 2013
Dear all ,
  I am new in NWchem,I compiled NWchem 6.1.1 on fedora 18 and tried to run a file having 25 Au atoms ,and task is to scf optimize.

echo

start molecule

title "Title"
charge 0
geometry units angstroms print xyz
     Au         22.760 -17.519 -23.539              

     Au         22.793 -17.553 -17.960              

     Au         24.601 -19.946 -24.598              

     Au         20.954 -15.126 -16.900             

     Au         25.318 -21.628 -21.563              

     Au         20.235 -13.444 -19.935              

     Au         24.189 -19.508 -19.390             

     Au         21.365 -15.564 -22.108              

     Au         24.325 -15.577 -21.972              

     Au         21.228 -19.495 -19.526              

     Au         22.739 -14.547 -24.644              

     Au         22.814 -20.525 -16.855              

     Au         19.997 -16.826 -24.748              

     Au         25.557 -18.245 -16.751              

     Au         20.406 -18.322 -21.948              

     Au         25.148 -16.751 -19.550              

     Au         25.106 -18.429 -21.957              

     Au         20.449 -16.644 -19.542             

     Au         27.361 -16.164 -21.731              

     Au         18.194 -18.909 -19.767              

     Au         25.623 -13.663 -19.880            

     Au         19.931 -21.409 -21.618              

     Au         22.751 -15.058 -19.531              

     Au         22.803 -20.015 -21.967              

     Au         22.777 -17.536 -20.750
end
basis
Au library "WTBS"
end
driver
  clear 

  maxiter 30
end
scf
   doublet; rhf
end
task scf optimize

But ,the problem is that I didn't got desired out put .As my out put is still at a point form two days without any error.It just give me signal interrupt when I close the terminal. Please guide me with this .Is there any error in input file or it will take this much of time.My out put is as follow....

 

                              NWChem SCF Module

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




                                      Title





 ao basis        = "ao basis"

 functions       =  1150

 atoms           =    25

 closed shells   =   987

 open shells     =     1

 charge          =   0.00

 wavefunction    = ROHF

 input vectors   = atomic

 output vectors  = ./molecule.movecs

 use symmetry    = T

 symmetry adapt  = T




Summary of "ao basis" -> "ao basis" (cartesian)

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

      Tag                 Description            Shells   Functions and Types

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

Au                           WTBS                  14       46   6s4p3d1f




     Symmetry analysis of basis

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



       ag        576

       au        574




Forming initial guess at    4591.8s




     Superposition of Atomic Density Guess

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



Sum of atomic energies:     -446630.45134689



Renormalizing density from    2025.00 to   1975
0:SigIntHandler: interrupt signal was caught: 2
(rank:0 hostname:localhost.localdomain pid:2909):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigIntHandler():80 cond:0
 0: ARMCI aborting 2 (0x2).

Its not working after this. Please guide me.I would appreciate some help .

Thanks and Regards
Lovika

Forum Vet
12:13:51 PM PST - Fri, Jan 3rd 2014
Very expensive calculation
Lovika,
Since you are trying to run a very expensive calculation, it will take a very long time to get any output.
I strongly suggest you to replace the All-electron WTBS basis set you are using with an ECP basis set as in the example below.

Cheers, Edo


basis spherical
* library Def2-TZVP
end

ecp
* library Def2-ecp
end
driver

Clicked A Few Times
11:05:58 PM PST - Wed, Jan 22nd 2014
Edo,

cheers
Lovika

Clicked A Few Times
9:33:46 PM PST - Fri, Jan 31st 2014
Hi everyone...

I have a problem with one of my output file ,as I am getting these line in my output..

 Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime

 ---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -3899.37653490 -4.7D-01 0.16564 0.03852 0.16157 0.57836 323559.4
                                                                   



Restricting large step in mode    1 eval= 9.1D-03 step=-2.1D+00 new=-3.0D-01

Restricting large step in mode    5 eval= 5.8D-02 step= 3.3D-01 new= 3.0D-01

Restricting large step in mode    7 eval= 6.6D-02 step= 3.2D-01 new= 3.0D-01

Restricting large step in mode    8 eval= 7.3D-02 step= 5.4D-01 new= 3.0D-01

Restricting large step in mode    9 eval= 7.6D-02 step= 3.7D-01 new= 3.0D-01

Restricting large step in mode   10 eval= 8.3D-02 step= 4.9D-01 new= 3.0D-01

Restricting large step in mode   16 eval= 1.1D-01 step= 4.4D-01 new= 3.0D-01

Restricting large step in mode   26 eval= 1.6D-01 step= 3.1D-01 new= 3.0D-01

Restricting large step in mode   34 eval= 2.0D-01 step=-3.5D-01 new=-3.0D-01

Restricting large step in mode   42 eval= 2.3D-01 step= 5.8D-01 new= 3.0D-01

Restricting large step in mode   43 eval= 2.5D-01 step=-7.7D-01 new=-3.0D-01

Restricting large step in mode   46 eval= 2.7D-01 step= 3.2D-01 new= 3.0D-01

Restricting large step in mode   48 eval= 3.0D-01 step=-3.1D-01 new=-3.0D-01

Restricting overall step due to large component. alpha=  0.66

Please guide me , As I have no idea about these lines .....
I would appreciate some help...

Thanks and Regards
Lovika


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