Problem with DIRDYVTST calculation
Clicked A Few Times
8:18:36 AM PDT - Fri, Aug 22nd 2014
Hi,
I want to create a file30 for polyrate. Here is a part of the input file:

echo
start vtst

basis
 H library 6-31G*

 N library 6-31G*

 C library 6-31G*
end

dft
 xc becke88 lyp

 maxiter 1000

 convergence energy 1e-8 gradient 1.0e-6

 grid fine

 semidirect filesize 0
end

dirdyvtst noautosym
 theory dft
  • GENERAL
 TITLE

  run: Page-McIver CUBE algorithm, no restart, save files



 ATOMS

    1    C

    2    C

    3    C

    4    C

    5    C

    6    C

    7    H

    8    H

    9    H

    10   H

    11   C

    12   C

    13   C

    14   H

    15   C

    16   C

    17   C

    18   H

    19   H

    20   H

    21   C

    22   H

    23   H

    24   H

    25   C

    26   C

    27   C

    28   C

    29   H

    30   C

    31   H

    32   C

    33   H

    34   H

    35   N

    36   C

    37   H

    38   H

    39   H

    40   C

    41   H

    42   H

    43   H

    44   C

    45   C

    46   H

    47   H

    48   H

    49   H

 END


But it is showing following error:

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

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

      Tag                 Description            Shells   Functions and Types

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

H                           6-31G*                  2        2   2s

N                           6-31G*                  6       15   3s2p1d

C                           6-31G*                  6       15   3s2p1d




  Error:  the following is not a valid keyword in the general section

    41   h                                                                     

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

drdy_rgener: fatal error       911

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

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

 current input line : 

  252: task dirdyvtst

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

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

This error has not yet been assigned to a category

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


Can you, please, help me to solve the problem?

Thank you.

Anup Rana

Forum Vet
10:05:11 AM PDT - Fri, Aug 22nd 2014
Anup,
Is the input file you report the complete input file you used?
I cannot see any task line

Clicked A Few Times
10:16:00 AM PDT - Fri, Aug 22nd 2014
No, that was not the complete input file. Here is the end of the input:


  • PATH
 SSTEP  0.015 

 SSAVE  0.03 

 SCALEMASS 1.0

 INTEGRA   CUBE
end

task dirdyvtst

If you need the total input file and if you provide me your email id, I can send you by mail.

Thank you.

Forum Vet
11:29:03 AM PDT - Fri, Aug 22nd 2014
is the input file so long to post in its entirety?

Clicked A Few Times
12:21:48 PM PDT - Fri, Aug 22nd 2014
for some reason i was unable to post the file....always it is showing :

The specified URL cannot be found

I will try to post it again.

Forum Vet
5:28:30 PM PDT - Fri, Aug 22nd 2014
Rana
The following changes to the header files in $NWCHEM_TOP/src/drdy might fix your problem
(i.e. changes of natoms and natomz from 40 to 50).

~/nwchem/src/drdy$ svn diff nwc_drdyP.fh  drdyP.fh 
Index: nwc_drdyP.fh
===================================================================
--- nwc_drdyP.fh	(revision 26025)
+++ nwc_drdyP.fh	(working copy)
@@ -15,7 +15,7 @@
       Parameter (master = 0)
 *
       Integer natomz
-      Parameter (natomz = 40) ! same as in drdyP.fh
+      Parameter (natomz = 50) ! same as in drdyP.fh
       Double Precision atomic_charge, copy_charge
       Double Precision nwcmass
       Character*16     atomic_labels, copy_labels
Index: drdyP.fh
===================================================================
--- drdyP.fh	(revision 26025)
+++ drdyP.fh	(working copy)
@@ -11,7 +11,7 @@
       Parameter (sprod  = +1.111d10)
 C
       Integer natoms,n3tm,n3tmp,nbardm,nsmax,fu6,fu30
-      Parameter (natoms=40)
+      Parameter (natoms=50)
       Parameter (n3tm=3*natoms,n3tmp=3*natoms+1)
       Parameter (nbardm=(n3tm*(n3tm+1))/2)
       Parameter (nsmax=100)

Clicked A Few Times
7:25:58 AM PDT - Sat, Aug 23rd 2014
Now the initial error is gone but showing the following error:

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

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

      Tag                 Description            Shells   Functions and Types

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

H                           6-31G*                  2        2   2s

N                           6-31G*                  6       15   3s2p1d

C                           6-31G*                  6       15   3s2p1d




  ERROR: illegal digit in an integer: 	1       -1.743200000     -4.626100000      0.540200000                         

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

drdy_icint: fatal error      911

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

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

 current input line : 

  252: task dirdyvtst

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

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

This error has not yet been assigned to a category

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

The calculation was stopped at the fist line of the geometry specification of REACT1:

  • REACT1
  GEOM
1 -1.743200000 -4.626100000 0.540200000


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