mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 22:25:48 -04:00
Sample runs of the CCSD code
This commit is contained in:
David E Bernholdt
parent
118840a99c
commit
1669fc2fd4
1 changed files with 310 additions and 0 deletions
310
examples/ccsd/h2o631g_ccsdt.out
Normal file
310
examples/ccsd/h2o631g_ccsdt.out
Normal file
|
|
@ -0,0 +1,310 @@
|
|||
argument 1 = h2o631g_ccsdt.nw
|
||||
|
||||
|
||||
|
||||
|
||||
Northwest Computational Chemistry Package (NWChem) 2.1
|
||||
------------------------------------------------------
|
||||
|
||||
|
||||
Environmental Molecular Sciences Laboratory
|
||||
Pacific Northwest National Laboratory
|
||||
Richland, WA 99352
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
COPYRIGHT (C) 1994, 1995, 1996,
|
||||
Pacific Northwest National Laboratory,
|
||||
Battelle Memorial Institute.
|
||||
|
||||
>>> All Rights Reserved <<<
|
||||
|
||||
|
||||
DISCLAIMER
|
||||
----------
|
||||
|
||||
This material was prepared as an account of work sponsored
|
||||
by an agency of the United States Government. Neither the
|
||||
United States Government nor the United States Department
|
||||
of Energy, nor Battelle, nor any of their employees, MAKES
|
||||
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
|
||||
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
|
||||
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
|
||||
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
|
||||
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
|
||||
|
||||
|
||||
LIMITED USE
|
||||
-----------
|
||||
|
||||
This software (including any documentation) is being made
|
||||
available to you for your internal use only, solely for use
|
||||
in performance of work directly for the U.S. Federal
|
||||
Government or work under contracts with the U.S. Department
|
||||
of Energy or other U.S. Federal Government agencies. This
|
||||
software is a version which has not yet been evaluated and
|
||||
cleared for commercialization. Adherence to this notice
|
||||
may be necessary for the author, Battelle Memorial
|
||||
Institute, to successfully assert copyright in and
|
||||
commercialize this software. This software is not intended
|
||||
for duplication or distribution to third parties without
|
||||
the permission of the Manager of Software Products at
|
||||
Pacific Northwest National Laboratory, Richland,
|
||||
Washington, 99352.
|
||||
|
||||
|
||||
ACKNOWLEDGMENT
|
||||
--------------
|
||||
|
||||
This software and its documentation were produced with
|
||||
Government support under Contract Number DE-AC06-76RLO-1830
|
||||
awarded by the United States Department of Energy. The
|
||||
Government retains a paid-up non-exclusive, irrevocable
|
||||
worldwide license to reproduce, prepare derivative works,
|
||||
perform publicly and display publicly by or for the
|
||||
Government, including the right to distribute to other
|
||||
Government contractors.
|
||||
|
||||
|
||||
Job information
|
||||
---------------
|
||||
|
||||
hostname = columbia.npac.syr.edu
|
||||
program = /home/A6G/bernhold/nwchem-dev/ccsd/nwchem/bin/IBM/nwchem
|
||||
date = Sun Dec 8 17:21:30 1996
|
||||
compiled = Fri Dec 6 16:46:33 EST 1996
|
||||
source = /home/A6G/bernhold/nwchem-dev/ccsd/nwchem
|
||||
input = h2o631g_ccsdt.nw
|
||||
prefix = h2o631g.
|
||||
data base = ./h2o631g.db
|
||||
status = restart
|
||||
nproc = 1
|
||||
|
||||
|
||||
Memory information
|
||||
------------------
|
||||
|
||||
heap = 1572865 doubles
|
||||
stack = 1572865 doubles
|
||||
global = 3145728 doubles (allocated separately from heap & stack)
|
||||
total = 6291458 doubles
|
||||
verify = no
|
||||
hardfail = no
|
||||
|
||||
|
||||
|
||||
|
||||
NWCHEM Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
Water in 6-31g basis set
|
||||
------------------------
|
||||
|
||||
|
||||
Read molecular orbitals from h2o631g.movecs
|
||||
|
||||
|
||||
|
||||
Four-Index Transformation
|
||||
-------------------------
|
||||
Number of basis functions: 13
|
||||
Number of shells: 7
|
||||
Number of occupied orbitals: 5
|
||||
Number of occ. correlated orbitals: 5
|
||||
Block length: 16
|
||||
Superscript MO index range: 1 - 5
|
||||
Subscript MO index range: 1 - 13
|
||||
MO coefficients read from: h2o631g.movecs
|
||||
Number of operator matrices in core: 30
|
||||
Half-transformed integrals produced
|
||||
|
||||
Pass: 1 Index range: 1 - 5 Time: .43
|
||||
MP2 Corr. energy: -.128686937845346
|
||||
|
||||
|
||||
Pair Energies
|
||||
|
||||
-.00031 -.00022 -.00586 -.00015 -.01348 -.01475 -.00019 -.01064
|
||||
-.02044 -.01056 -.00017 -.01082 -.01604 -.01616 -.00891
|
||||
------------------------------------------
|
||||
MP2 Energy (coupled cluster initial guess)
|
||||
------------------------------------------
|
||||
Reference energy: -75.984001502841750
|
||||
MP2 Corr. energy: -.128686937845346
|
||||
Total MP2 energy: -76.112688440687094
|
||||
doa 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
|
||||
dob 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
|
||||
dog 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
||||
doh 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
||||
dojk 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
|
||||
dos 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
||||
dod 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
||||
|
||||
|
||||
****************************************************************************
|
||||
the segmented parallel titan ccsd program: 1 nodes
|
||||
****************************************************************************
|
||||
|
||||
|
||||
|
||||
|
||||
level of theory ccsd(t)
|
||||
number of core 0
|
||||
number of occupied 5
|
||||
number of virtual 8
|
||||
number of deleted 0
|
||||
total functions 13
|
||||
number of shells 7
|
||||
basis label 566
|
||||
|
||||
|
||||
|
||||
***** ccsd parameters *****
|
||||
iprt = 0
|
||||
convi = -8
|
||||
maxit = 20
|
||||
memory 3129840
|
||||
|
||||
|
||||
-----------------------------------------------------------------------
|
||||
iter correlation delta rms
|
||||
energy energy
|
||||
-----------------------------------------------------------------------
|
||||
Time around main block 0.408204000000000011
|
||||
1 -.13096020817207D+00 -.1310D+00 .4548D-01 .6133D+00 .9961D-01
|
||||
Wall clock time 0.202271487623542634E-08
|
||||
Time around main block 0.417969999999999953
|
||||
2 -.13381037636423D+00 -.2850D-02 .1402D-01 .4902D+00 .3904D-02
|
||||
Wall clock time 0.163248049496814152E-08
|
||||
Time around main block 0.386720000000000397
|
||||
3 -.13487699387956D+00 -.1067D-02 .1229D-02 .4590D+00 .1952D-02
|
||||
Wall clock time 0.152841799329686556E-08
|
||||
Time around main block 0.384765999999999941
|
||||
4 -.13517075999701D+00 -.2938D-03 .4435D-03 .4551D+00 .1952D-02
|
||||
Wall clock time 0.151541018058795607E-08
|
||||
Time around main block 0.386720000000000397
|
||||
5 -.13520436830077D+00 -.3361D-04 .2009D-03 .4551D+00 .3906D-02
|
||||
Wall clock time 0.151541018058795607E-08
|
||||
Time around main block 0.386720000000000397
|
||||
6 -.13521015467499D+00 -.5786D-05 .6346D-04 .4570D+00 .1954D-02
|
||||
Wall clock time 0.152191408694241082E-08
|
||||
Time around main block 0.388671999999999684
|
||||
7 -.13521057446663D+00 -.4198D-06 .2716D-04 .4609D+00 .1954D-02
|
||||
Wall clock time 0.153492189965132031E-08
|
||||
Time around main block 0.386719999999999509
|
||||
8 -.13521061676331D+00 -.4230D-07 .1145D-05 .4570D+00 .1952D-02
|
||||
Wall clock time 0.152191408694241082E-08
|
||||
Time around main block 0.390623999999999860
|
||||
9 -.13521037638570D+00 .2404D-06 .2836D-05 .4609D+00 .1952D-02
|
||||
Wall clock time 0.153492189965132031E-08
|
||||
Time around main block 0.386718000000000117
|
||||
10 -.13521029408749D+00 .8230D-07 .4077D-06 .4570D+00 .1954D-02
|
||||
Wall clock time 0.152191408694241082E-08
|
||||
Time around main block 0.388671999999999684
|
||||
11 -.13521025253164D+00 .4156D-07 .2903D-06 .4590D+00 .1952D-02
|
||||
Wall clock time 0.152841799329686556E-08
|
||||
Time around main block 0.384765999999999941
|
||||
12 -.13521024408367D+00 .8448D-08 .6802D-08 .4570D+00 .1952D-02
|
||||
Wall clock time 0.152191408694241082E-08
|
||||
*************converged*************
|
||||
-----------------------------------------------------------------------
|
||||
|
||||
-----------
|
||||
CCSD Energy
|
||||
-----------
|
||||
Reference energy: -75.984001502841750
|
||||
CCSD corr. energy: -.135210244083673
|
||||
Total CCSD energy: -76.119211746925416
|
||||
memory 3129840
|
||||
|
||||
|
||||
*********triples calculation*********
|
||||
|
||||
memory available 1563616
|
||||
total number of virtual orbitals 8
|
||||
number of virtuals per integral pass 8
|
||||
number of integral evaluations 1
|
||||
|
||||
commencing integral evaluation 1
|
||||
Time for integral evaluation pass 1 0.267578000000000316
|
||||
Time for triples evaluation pass 1 0.314452000000001064
|
||||
|
||||
pseudo-e(mp4) -.10884177467134E-02
|
||||
pseudo-e(mp5) .98235577484338E-04
|
||||
e(t) -.99018216922903E-03
|
||||
|
||||
|
||||
|
||||
---------------summary---------------
|
||||
scf energy .00000000000000
|
||||
ccsd energy -.13521024408367
|
||||
triples energy -.00099018216923
|
||||
total energy -.13620042625290
|
||||
-------------------------------------
|
||||
|
||||
--------------
|
||||
CCSD(T) Energy
|
||||
--------------
|
||||
Reference energy: -75.984001502841750
|
||||
CCSD corr. energy: -.135210244083673
|
||||
(T) corr. energy: -.000990182169229
|
||||
Total CCSD(T) energy: -76.120201929094648
|
||||
Wall-clock time for triples 0.201621096988097159E-08
|
||||
|
||||
node routine calls cpu i/o
|
||||
0 aoccsd 1 .02 .00
|
||||
0 iterdrv 1 .03 .00
|
||||
0 pampt 12 .12 .00
|
||||
0 t2pm 12 .20 .00
|
||||
0 sxy 12 3.40 .00
|
||||
0 t2eri 9408 .30 .00
|
||||
0 idx1 9408 .27 .00
|
||||
0 idx2 336 .21 .00
|
||||
0 idx34 12 .09 .00
|
||||
0 ht2pm 12 .15 .00
|
||||
0 itm 12 .50 .00
|
||||
0 pdiis 12 .12 .00
|
||||
0 triples 1 .29 .00
|
||||
0 trpdrv 1 .05 .00
|
||||
0 dovvv 1200 .09 .00
|
||||
0 doooo 1200 .07 .00
|
||||
0 tengy 1000 .05 .00
|
||||
Total 5.94 .00
|
||||
|
||||
|
||||
NWCHEM Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
|
||||
Summary of allocated global arrays
|
||||
----------------------------------
|
||||
|
||||
No active global arrays
|
||||
|
||||
|
||||
GA Statistics for process 0
|
||||
------------------------------
|
||||
|
||||
create destroy get put acc scatter gather read&inc
|
||||
calls: 192 192 2.70e+04 1.30e+04 1.40e+04 0 0 0
|
||||
bytes total: 1.96e+07 6.14e+06 6.52e+06 0.00e+00 0.00e+00 0.00e+00
|
||||
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 364352 bytes
|
||||
|
||||
|
||||
|
||||
If you wish to cite NWChem in the references section of a
|
||||
publication, please use the following citation:
|
||||
|
||||
High Performance Computational Chemistry Group, "NWChem,
|
||||
A Computational Chemistry Package for Parallel
|
||||
Computers, Version 2.1," (1996), Pacific Northwest
|
||||
National Laboratory, Richland, Washington 99352, USA.
|
||||
|
||||
|
||||
|
||||
Total times cpu: 6.6s wall: 9.3s
|
||||
Loading…
Add table
Add a link
Reference in a new issue