problem with c-dft calculations
Just Got Here
5:00:59 AM PST - Tue, Feb 15th 2011
Dear all,

I am trying to run a c-dft calculation on a system composed of 144 atoms but the calculation is crashing after an hour. This problem puzzles me for two reasons:
- I don't understand the error messages,
- I do manage to perform a c-dft calculation on a smaller system, with 33 atoms

In the link below, you can find my input file, the error message from the output file and the error message from my pbs file.

Link to the file: [1]

Does anyone know how I could solve this problem?

Many thanks in advance for your help.

Best regards,

Tanguy Van Regemorter

Forum Regular
11:34:18 AM PST - Tue, Feb 15th 2011
Hi Tanguy

I cannot access the link. Can you send me your output file ?

Please use the following email address:

niri.govind@pnl.gov

Best,
-Niri

Just Got Here
5:46:58 AM PDT - Sat, May 12th 2012
I try to constrain a positive charge on open chain polymethine. As the number of methine groups increases I getting error like this....


 grid_nbfm: silly accgauss         0

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

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

 current input line : 

    6: task dft optimize

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

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

This error has not yet been assigned to a category

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

For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html




For further details see manual section: No section for this category
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:0: grid_nbfm: silly accgauss:: 0
(rank:0 hostname:shine-PC pid:5178):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 0: ARMCI aborting 0 (0).

 0: ARMCI aborting 0 (0).
system error message: Invalid argument

Does anyone know how to solve this problem?


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