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Molecular dynamics example

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Forum >> NWChem's corner >> Running NWChem

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1:27:48 PM PDT - Tue, May 10th 2011
Hi,

I'm trying to run one of the MD examples that come with the program, the one in /nwchem/examples/md/ache/mache.nw.
It returns an error, apparently in the prepare phase. Next are the last few lines of the output file.


Created restart mache_md.rst


Task  times  cpu:        5.3s     wall:        5.7s




                               NWChem Input Module

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





**********

*   0: Failed to create global array s    0

**********
0:0::: 0
(rank:0 hostname:diegoa pid:7675):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 0: ARMCI aborting 0 (0).

 0: ARMCI aborting 0 (0).


Any idea why?

Thanks in advance

Diego

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2:49:02 PM PDT - Tue, May 10th 2011
SOLVED!
Apparently it was a memory problem. I just set memory 1 gb (probably too much but just to be sure) and problem solved.
Edited On 2:49:34 PM PDT - Tue, May 10th 2011 by Diegoarmino


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