NWChem 6.5 Job crashes
Just Got Here
10:36:05 PM PST - Thu, Nov 20th 2014
I'm attempting a Nudged Elastic Band (NEB) method job and I'm running into some issues. Sometimes my jobs will fail and the log will only show this at the point of failure.

 Caching 1-el integrals 
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 util_jacobi: ierr                    1
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  current input line : 
    73: task dft neb ignore
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 This error has not yet been assigned to a category
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 For more information see the NWChem manual at 
 http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section: 
 No section for this category          

0:0:util_jacobi: ierr:: 1
(rank:0 hostname:r1984 pid:31525):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0


Followed by a lot more of the same error messages as the job fails on the multiple processors and nodes.

Is this a memory error or a disk error?

Thanks,

Sam

Forum Vet
10:28:06 AM PST - Fri, Nov 21st 2014
Samw
It's hard to diagnose this problem without seeing the input and output files.
Could you please post them?

Just Got Here
8:53:39 AM PST - Thu, Nov 27th 2014
Quote:Edoapra Nov 21st 5:28 pm
Samw
It's hard to diagnose this problem without seeing the input and output files.
Could you please post them?


I am new to the Forum, I have the same problem as Samw (ARMCI_Error():208). May I post my setup here or do you prefer me to open a new thread on the Forum ?

Just Got Here
3:40:16 AM PST - Fri, Nov 28th 2014
https://www.dropbox.com/s/7ml3w7qek7mprj8/nwchem.rar?dl=0

The input and output file are here.

Forum Vet
2:44:44 PM PST - Tue, Dec 2nd 2014
Please change the basis line from
basis
to
basis "ao basis"

$ diff -u paraneb.nw.org paraneb.nw
--- paraneb.nw.org	2014-12-02 13:42:38.193261494 -0800
+++ paraneb.nw	2014-12-01 17:36:58.712488485 -0800
@@ -69,7 +69,7 @@
  H                  0.49073536   -5.20004597    4.99452155
  H                 -0.36221390   -4.01745409    5.72979134
 end
-basis
+basis "ao basis"
 	n library 6-31G
 	c library 6-31G
 	h library 6-31G

Just Got Here
12:45:29 AM PST - Sun, Dec 7th 2014
Thanks, that's appear to have fixed the problem.

-Sam


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