From NWChem
Viewed 307 times, With a total of 2 Posts
|
|
|
Just Got Here
Threads 1
Posts 1
|
|
| 12:06:15 AM PDT - Thu, Jul 28th 2011 |
|
When I try a simple computation (mostly to understand how NWChem works), a strange error always occours.
0:0:nga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:0 hostname:Dell pid:9801):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Illegal seek"
This is really strange because the input is so simple (see below)
start H_excited
title "H_excited"
charge 0
geometry units atomic
h 0 0 0
end
basis
* library 6-31G(3df,3pd)
end
dft
mult 2
end
task tddft energy
I appreciate it if anyone can tell me what is wrong with the input.
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Gets Around
Threads 4
Posts 74
|
|
| 5:00:18 PM PDT - Tue, Aug 2nd 2011 |
|
Hi,
There's nothing wrong with your input. It looks like you have run into a genuine bug for this tiny special case. I'll look into it and provide a fix. I assure you things work fine for larger cases. Go ahead and try it.
Thanks for reporting this issue.
Best,
-Niri
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Gets Around
Threads 4
Posts 74
|
|
| 5:03:23 PM PDT - Tue, Aug 2nd 2011 |
|
Hi,
There's nothing wrong with your input. It looks like you have run into a genuine bug for this tiny special case. I'll look into it and provide a fix. I assure you things work fine for larger cases. Go ahead and try it.
Thanks for reporting this issue.
Best,
-Niri
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
