Test tce mrcc mkcc , tce mrcc bwcc and tce cuda passed

From NWChem

Viewed 900 times, With a total of 0 Posts
Jump to: navigation, search

Gets Around
Threads 33
Posts 138
Test tce_mrcc_mkcc passed also after 183 step iterations, and got Mk_MRCCSD(T) of -76.070230600132831 Hartrees, a much the same value as the original one.
Test tce_mrcc_bwcc:
BW-MRCCSD(T) with a posteriori correction (Hartrees) = -76.071705787668407

Test tce_cuda passed much faster than the attached output in QA.
...
Iterations converged
CCSD correlation energy / hartree =        -0.213269954064232
CCSD total energy / hartree = -76.240077811240809

Singles contributions

Doubles contributions
CCSD(T)

Using plain CCSD(T) code


CCSD[T]  correction energy / hartree =        -0.003139909173626
CCSD[T] correlation energy / hartree = -0.216409863237858
CCSD[T] total energy / hartree = -76.243217720414435
CCSD(T) correction energy / hartree = -0.003054718622066
CCSD(T) correlation energy / hartree = -0.216324672686299
CCSD(T) total energy / hartree = -76.243132529862876
Cpu & wall time / sec 0.1 0.1
...
Task  times  cpu:        4.5s     wall:        4.6s

Job information
          ---------------

   hostname        =appledeMac
program = ./nwchem
date = Sun Nov 9 17:07:53 2014

   compiled        =
   source          = 
nwchem branch = 6.5
nwchem revision = 26243
ga revision = 10506
input = tce_cuda.nw
prefix = tce_ccsd_t_h2o.
data base = ./tce_ccsd_t_h2o.db
status = startup
nproc = 1
time left = -1s
Edited On 11:19:38 PM PST - Wed, Nov 12th 2014 by Xiongyan21


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