From NWChem
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Just Got Here
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| 5:00:59 AM PST - Tue, Feb 15th 2011 |
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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
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
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| 11:34:18 AM PST - Tue, Feb 15th 2011 |
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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
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Just Got Here
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| 5:46:58 AM PDT - Sat, May 12th 2012 |
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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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