Molecular dynamics example
Clicked A Few Times
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

Clicked A Few Times
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.

Clicked A Few Times
9:52:41 PM PDT - Mon, Apr 14th 2014
Dear all,
I have tried to run MD ( Tio2 example). For this work which I need .rst and .top files, generated by Prepare Task. For Prepare Task ,we should specify 7 files.(Tio2.nw ,Tio2.pdb ,Tio2.frg ,Tio2.seq ,Tio.sgm ,amber.par ).
After running Prepare Task, I have .rst and .top files. Then I have tried to run the MD task (for example dynamics) but I encountered with the following error:
EOF encountered on topology files

I appreciate any comment.
Thanks.


Forum >> NWChem's corner >> Running NWChem