Cannot Increase GA Needed for Example ccsdt polar small

From NWChem

Viewed 1014 times, With a total of 3 Posts
Jump to: navigation, search

Gets Around
Threads 36
Posts 165
The input is
echo

start ccsdt_polar_small


    1. memory stack 2000 mb heap 200 mb global 1000 mb
  1. R = 2.068 bohr

geometry units au
symmetry d2h
N 0 0 -1.034
N 0 0 1.034
end

basis spherical
* library aug-cc-pVDZ
end

scf
 singlet
rhf
thresh 1e-8
end

tce
 scf
ccsdt
io ga
end

  1. This turns on linear response

set tce:lineresp T

  1. Calculate T(1) w.r.t. X and Z only

set tce:respaxis T F T

  1. Dynamic polarizability frequencies in atomic units

set tce:afreq 0.00000000 0.08855851 0.104551063 0.12977315 0.15187784 # INF, 514.5, 435.8, 351.1, and 300 nm, respectively

task tce energy
                                                                                                                                                                           

By the way, test tce_ccsdt_polar_small can pass and has the similar result with the default memory allocation.
Edited On 4:14:48 AM PDT - Sat, Oct 18th 2014 by Xiongyan21

Gets Around
Threads 36
Posts 165
Test tce_ccsdt_polar_small can pass and has the similar result with the default memory allocation.
Edited On 7:27:17 PM PDT - Fri, Oct 10th 2014 by Xiongyan21

Gets Around
Threads 36
Posts 165
The total memory, GA, etc., all can be changed.
Edited On 3:32:13 AM PDT - Sat, Oct 18th 2014 by Xiongyan21

Gets Around
Threads 3
Posts 73
Quote:Xiongyan21 Oct 11th 1:42 am
Test tce_ccsdt_polar_small can pass and has the similar result with the default memory allocation.


I guess the memory use of TCE has increased but I don't have time to look into it. Thanks for noting this. It's easy enough to fix the input files on your end.

Best,

Jeff


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC