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QA test for tce_dplot

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Peng-dong Fan 2009-06-16 00:23:03 +00:00
parent 9f785153e9
commit fcfdebb6d5
3 changed files with 1135 additions and 0 deletions
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DENSITY
Total Density
2 -5.669180 -5.669180 -5.669180
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11 0.000000 1.133836 0.000000
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0.22628E-08 0.89062E-09 0.14774E-09 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.43633E-09 0.26090E-08 0.65813E-08 0.86523E-08
0.65808E-08 0.26088E-08 0.43631E-09 0.00000E+00 0.00000E+00
0.00000E+00 0.11851E-08 0.19051E-07 0.10992E-06 0.26830E-06 0.34802E-06
0.26828E-06 0.10991E-06 0.19050E-07 0.11851E-08 0.00000E+00
0.37718E-09 0.17787E-07 0.27826E-06 0.15500E-05 0.36534E-05 0.46678E-05
0.36530E-05 0.15499E-05 0.27824E-06 0.17787E-07 0.37718E-09
0.19331E-08 0.89914E-07 0.13793E-05 0.74790E-05 0.17131E-04 0.21603E-04
0.17128E-04 0.74781E-05 0.13792E-05 0.89912E-07 0.19331E-08
0.33311E-08 0.15417E-06 0.23479E-05 0.12602E-04 0.28539E-04 0.35800E-04
0.28535E-04 0.12600E-04 0.23478E-05 0.15417E-06 0.33311E-08
0.19331E-08 0.89914E-07 0.13793E-05 0.74790E-05 0.17131E-04 0.21603E-04
0.17128E-04 0.74781E-05 0.13792E-05 0.89912E-07 0.19331E-08
0.37718E-09 0.17787E-07 0.27826E-06 0.15500E-05 0.36534E-05 0.46678E-05
0.36530E-05 0.15499E-05 0.27824E-06 0.17787E-07 0.37718E-09
0.00000E+00 0.11851E-08 0.19051E-07 0.10992E-06 0.26830E-06 0.34802E-06
0.26828E-06 0.10991E-06 0.19050E-07 0.11851E-08 0.00000E+00
0.00000E+00 0.00000E+00 0.43633E-09 0.26090E-08 0.65813E-08 0.86523E-08
0.65808E-08 0.26088E-08 0.43631E-09 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.14775E-09 0.89068E-09 0.22630E-08 0.29835E-08
0.22628E-08 0.89062E-09 0.14774E-09 0.00000E+00 0.00000E+00
0.00000E+00 0.13490E-09 0.22076E-08 0.13020E-07 0.32438E-07 0.42434E-07
0.32435E-07 0.13019E-07 0.22076E-08 0.13490E-09 0.00000E+00
0.00000E+00 0.68871E-09 0.11124E-07 0.64562E-07 0.15848E-06 0.20605E-06
0.15846E-06 0.64557E-07 0.11123E-07 0.68870E-09 0.00000E+00
0.00000E+00 0.11851E-08 0.19051E-07 0.10992E-06 0.26830E-06 0.34802E-06
0.26828E-06 0.10991E-06 0.19050E-07 0.11851E-08 0.00000E+00
0.00000E+00 0.68871E-09 0.11124E-07 0.64562E-07 0.15848E-06 0.20605E-06
0.15846E-06 0.64557E-07 0.11123E-07 0.68870E-09 0.00000E+00
0.00000E+00 0.13490E-09 0.22076E-08 0.13020E-07 0.32438E-07 0.42434E-07
0.32435E-07 0.13019E-07 0.22076E-08 0.13490E-09 0.00000E+00
0.00000E+00 0.00000E+00 0.14775E-09 0.89068E-09 0.22630E-08 0.29835E-08
0.22628E-08 0.89062E-09 0.14774E-09 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00

35
QA/tests/tce_dplot/dplot_ccsd.nw Normal file
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@ -0,0 +1,35 @@
start n2
permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm
scratch_dir /scratch
geometry
n 0 0 0.53879155
n 0 0 -0.53879155
symmetry c1
end
basis
n library cc-pvdz
end
tce
ccsd
densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/n2.densmat
end
task tce energy
dplot
TITLE DENSITY
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
output /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/dens_ccsd.cube
densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/n2.densmat
end
task dplot

850
QA/tests/tce_dplot/dplot_ccsd.output Normal file
View file

@ -0,0 +1,850 @@
refund: UserID = d3p975
refund: SLURM Job ID = 197368
refund: Number of nodes = 3
refund: Number of cores per node = 3
refund: Number of cores = 9
refund: Amount of time requested = 30
Processor list
cu01n[3-5]
ARMCI configured for 3 cluster nodes. Network protocol is 'OpenIB Verbs API'.
All connections between all procs tested: SUCCESS
argument 1 = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/dplot_ccsd.nw
Northwest Computational Chemistry Package (NWChem) 5.1
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999
2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008
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-AC05-76RL01830
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 = cu1n3
program = /scratch/nwchem
date = Mon Jun 15 16:57:07 2009
compiled = Tue_Jun_02_11:38:27_2009
source = /home/d3p975/codes/nwchem-svn/nwchem
nwchem branch = Development
input = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/dplot_ccsd.nw
prefix = n2.
data base = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm/n2.db
status = startup
nproc = 9
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm
0 scratch = /scratch
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 n 7.0000 0.00000000 0.00000000 0.53879155
2 n 7.0000 0.00000000 0.00000000 -0.53879155
Atomic Mass
-----------
n 14.003070
Effective nuclear repulsion energy (a.u.) 24.0628172444
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.07758
XYZ format geometry
-------------------
2
geometry
n 0.00000000 0.00000000 0.53879155
n 0.00000000 0.00000000 -0.53879155
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 n | 1 n | 2.03634 | 1.07758
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: environment
library file name is: </home/d3p975/codes/nwchem-svn/nwchem/src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
n (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.04600000E+03 0.000700
1 S 1.35700000E+03 0.005389
1 S 3.09300000E+02 0.027406
1 S 8.77300000E+01 0.103207
1 S 2.85600000E+01 0.278723
1 S 1.02100000E+01 0.448540
1 S 3.83800000E+00 0.278238
1 S 7.46600000E-01 0.015440
2 S 9.04600000E+03 -0.000153
2 S 1.35700000E+03 -0.001208
2 S 3.09300000E+02 -0.005992
2 S 8.77300000E+01 -0.024544
2 S 2.85600000E+01 -0.067459
2 S 1.02100000E+01 -0.158078
2 S 3.83800000E+00 -0.121831
2 S 7.46600000E-01 0.549003
3 S 2.24800000E-01 1.000000
4 P 1.35500000E+01 0.039919
4 P 2.91700000E+00 0.217169
4 P 7.97300000E-01 0.510319
5 P 2.18500000E-01 1.000000
6 D 8.17000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
n cc-pvdz 6 15 3s2p1d
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 30
atoms = 2
closed shells = 7
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm/n2.movecs
use symmetry = F
symmetry adapt = F
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
n cc-pvdz 6 15 3s2p1d
Forming initial guess at 0.7s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -108.60004629
Non-variational initial energy
------------------------------
Total energy = -109.181382
1-e energy = -194.796865
2-e energy = 61.552665
HOMO = -0.422231
LUMO = 0.043667
Starting SCF solution at 0.9s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
#quartets = 3.081E+03 #integrals = 3.370E+04 #direct = 0.0% #cached =100.0%
Integral file = /scratch/n2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 225835
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -108.9448513411 4.18E-01 1.88E-01 3.7
2 -108.9554437067 1.00E-01 4.86E-02 3.8
3 -108.9561229787 1.58E-03 9.45E-04 3.8
4 -108.9561231167 6.08E-06 4.21E-06 3.8
Final RHF results
------------------
Total SCF energy = -108.956123116655
One-electron energy = -195.085335620908
Two-electron energy = 62.066395259824
Nuclear repulsion energy = 24.062817244429
Time for solution = 0.1s
Final eigenvalues
-----------------
1
1 -15.6814
2 -15.6775
3 -1.4865
4 -0.7680
5 -0.6285
6 -0.6172
7 -0.6172
8 0.1860
9 0.1860
10 0.5990
11 0.7980
12 0.8659
13 0.8659
14 0.8823
15 1.0554
16 1.0554
17 1.1346
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000E+00 E=-1.567750E+01
MO Center= 2.5E-17, -6.4E-18, -2.0E-12, r^2= 3.1E-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.708337 2 N s 1 -0.708337 1 N s
Vector 3 Occ=2.000000E+00 E=-1.486456E+00
MO Center= -1.1E-16, 7.1E-16, 3.4E-16, r^2= 4.3E-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.331384 2 N s 2 0.331384 1 N s
6 -0.222268 1 N pz 21 0.222268 2 N pz
3 0.183742 1 N s 18 0.183742 2 N s
Vector 4 Occ=2.000000E+00 E=-7.680312E-01
MO Center= 2.8E-15, -9.4E-16, -1.2E-14, r^2= 1.3E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.434583 2 N s 3 -0.434583 1 N s
17 0.324062 2 N s 2 -0.324062 1 N s
21 -0.220831 2 N pz 6 -0.220831 1 N pz
Vector 5 Occ=2.000000E+00 E=-6.285062E-01
MO Center= 9.0E-15, -3.7E-15, 1.2E-14, r^2= 1.2E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.453089 1 N pz 21 -0.453089 2 N pz
18 0.345356 2 N s 3 0.345356 1 N s
9 0.209617 1 N pz 24 -0.209617 2 N pz
Vector 6 Occ=2.000000E+00 E=-6.172011E-01
MO Center= -7.5E-15, 7.0E-15, 1.8E-15, r^2= 8.9E-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.313479 1 N px 19 0.313479 2 N px
5 -0.291653 1 N py 20 -0.291653 2 N py
7 0.184683 1 N px 22 0.184683 2 N px
8 -0.171824 1 N py 23 -0.171824 2 N py
Vector 7 Occ=2.000000E+00 E=-6.172011E-01
MO Center= -2.8E-15, -3.1E-15, -4.1E-16, r^2= 8.9E-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.313479 1 N py 20 0.313479 2 N py
19 0.291653 2 N px 4 0.291653 1 N px
8 0.184683 1 N py 23 0.184683 2 N py
22 0.171824 2 N px 7 0.171824 1 N px
Vector 8 Occ=0.000000E+00 E= 1.859870E-01
MO Center= -2.7E-15, -6.9E-16, 4.9E-17, r^2= 1.4E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.666513 2 N px 7 -0.666513 1 N px
4 -0.407642 1 N px 19 0.407642 2 N px
23 0.197882 2 N py 8 -0.197882 1 N py
Vector 9 Occ=0.000000E+00 E= 1.859870E-01
MO Center= -6.0E-16, 1.8E-15, -2.8E-15, r^2= 1.4E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.666513 2 N py 8 -0.666513 1 N py
5 -0.407642 1 N py 20 0.407642 2 N py
22 -0.197882 2 N px 7 0.197882 1 N px
Vector 10 Occ=0.000000E+00 E= 5.989657E-01
MO Center= -1.6E-16, -9.6E-18, -1.2E-13, r^2= 3.3E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 4.049260 1 N s 18 -4.049260 2 N s
24 -2.679456 2 N pz 9 -2.679456 1 N pz
17 -0.176259 2 N s 2 0.176259 1 N s
Vector 11 Occ=0.000000E+00 E= 7.980336E-01
MO Center= -5.3E-16, -1.0E-15, 4.0E-14, r^2= 1.8E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.871304 1 N pz 24 -0.871304 2 N pz
2 0.522503 1 N s 17 0.522503 2 N s
3 -0.421146 1 N s 18 -0.421146 2 N s
6 -0.336772 1 N pz 21 0.336772 2 N pz
1 0.272862 1 N s 16 0.272862 2 N s
Vector 12 Occ=0.000000E+00 E= 8.659339E-01
MO Center= -1.9E-15, -5.3E-15, -9.7E-15, r^2= 1.7E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.597628 2 N py 5 0.597628 1 N py
23 -0.582182 2 N py 8 -0.582182 1 N py
19 0.216700 2 N px 4 0.216700 1 N px
22 -0.211100 2 N px 7 -0.211100 1 N px
14 -0.169182 1 N dyz 29 0.169182 2 N dyz
Vector 13 Occ=0.000000E+00 E= 8.659339E-01
MO Center= -5.2E-15, 1.9E-15, -5.9E-15, r^2= 1.7E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.597628 2 N px 4 0.597628 1 N px
22 -0.582182 2 N px 7 -0.582182 1 N px
20 -0.216700 2 N py 5 -0.216700 1 N py
23 0.211100 2 N py 8 0.211100 1 N py
12 -0.169182 1 N dxz 27 0.169182 2 N dxz
Vector 14 Occ=0.000000E+00 E= 8.822551E-01
MO Center= 9.1E-15, 4.0E-15, 1.6E-13, r^2= 2.4E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.079925 1 N s 18 1.079925 2 N s
2 -0.709332 1 N s 17 -0.709332 2 N s
24 -0.447009 2 N pz 9 0.447009 1 N pz
6 -0.408309 1 N pz 21 0.408309 2 N pz
1 -0.324251 1 N s 16 -0.324251 2 N s
Vector 15 Occ=0.000000E+00 E= 1.055369E+00
MO Center= 2.8E-16, 5.8E-17, 7.4E-15, r^2= 1.9E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.153542 1 N px 22 -1.153542 2 N px
4 -0.723535 1 N px 19 0.723535 2 N px
8 0.198162 1 N py 23 -0.198162 2 N py
Vector 16 Occ=0.000000E+00 E= 1.055369E+00
MO Center= 2.6E-17, -1.2E-16, 8.9E-15, r^2= 1.9E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.153542 1 N py 23 -1.153542 2 N py
5 -0.723535 1 N py 20 0.723535 2 N py
7 -0.198162 1 N px 22 0.198162 2 N px
Vector 17 Occ=0.000000E+00 E= 1.134646E+00
MO Center= -2.5E-16, -9.9E-17, -6.1E-14, r^2= 1.3E+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 2.202794 2 N s 3 -2.202794 1 N s
21 0.660920 2 N pz 6 0.660920 1 N pz
9 0.461433 1 N pz 24 0.461433 2 N pz
30 -0.380757 2 N dzz 15 0.380757 1 N dzz
17 -0.375824 2 N s 2 0.375824 1 N s
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
29.033037760134 0.000000000000 0.000000000000
0.000000000000 29.033037760134 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06
2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 0.000000 0.000000 14.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -7.496881 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -7.496881 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -8.649493 0.000000 14.513336
Parallel integral file used 9 records with 0 large values
NWChem Extensible Many-Electron Theory Module
---------------------------------------------
======================================================
This portion of the program was automatically
generated by a Tensor Contraction Engine (TCE).
The development of this portion of the program
and TCE was supported by US Department of Energy,
Office of Science, Office of Basic Energy Science.
TCE is a product of Battelle and PNNL.
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
======================================================
General Information
-------------------
Number of processors : 9
Wavefunction type : Restricted Hartree-Fock
No. of electrons : 14
Alpha electrons : 7
Beta electrons : 7
No. of orbitals : 60
Alpha orbitals : 30
Beta orbitals : 30
Alpha frozen cores : 0
Beta frozen cores : 0
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : singlet
Number of AO functions : 30
Number of AO shells : 12
Use of symmetry is : off
Symmetry adaption is : off
Schwarz screening : 0.10E-09
Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles
Perturbative correction : none
Max iterations : 100
Residual threshold : 0.10E-06
T(0) DIIS level shift : 0.00E+00
L(0) DIIS level shift : 0.00E+00
T(1) DIIS level shift : 0.00E+00
L(1) DIIS level shift : 0.00E+00
T(R) DIIS level shift : 0.00E+00
T(I) DIIS level shift : 0.00E+00
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
Memory Information
------------------
Available GA space size is 235928700 doubles
Available MA space size is 26212747 doubles
Maximum block size 45 doubles
tile_dim = 23
Block Spin Irrep Size Offset Alpha
-------------------------------------------------
1 alpha a 7 doubles 0 1
2 beta a 7 doubles 7 1
3 alpha a 23 doubles 14 3
4 beta a 23 doubles 37 3
Global array virtual files algorithm will be used
Parallel file system coherency ......... OK
SCF dipole moments / hartree & Debye
------------------------------------
X 0.0000000 0.0000000
Y 0.0000000 0.0000000
Z 0.0000000 0.0000000
Total 0.0000000 0.0000000
------------------------------------
Cpu & wall time / sec 0.0 0.0
X axis ( a symmetry)
dipole file size = 900
dipole file name = /scratch/n2.d1x
Y axis ( a symmetry)
dipole file size = 900
dipole file name = /scratch/n2.d1y
Z axis ( a symmetry)
dipole file size = 900
dipole file name = /scratch/n2.d1z
#quartets = 3.081E+03 #integrals = 3.370E+04 #direct = 0.0% #cached =100.0%
Integral file = /scratch/n2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 225835
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Fock matrix recomputed
1-e file size = 900
1-e file name = /scratch/n2.f1
Cpu & wall time / sec 0.0 0.1
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 2140200
2-e (intermediate) file name = /scratch/n2.v2i
Cpu & wall time / sec 0.1 0.1
tce_mo2e: fast2e=1
2-e integrals stored in memory
2-e file size = 1356121
2-e file name = /scratch/n2.v2
Cpu & wall time / sec 0.1 0.1
T1-number-of-tasks 1
t1 file size = 161
t1 file name = /scratch/n2.t1
t1 file handle = -998
T2-number-of-boxes 2
t2 file size = 51842
t2 file name = /scratch/n2.t2
t2 file handle = -992
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1 0.1545212495643 -0.3113644265718 0.1 0.1 0.0
2 0.0417703097729 -0.3051401663799 0.1 0.1 0.0
3 0.0152780478575 -0.3134841414499 0.1 0.1 0.0
4 0.0074069046487 -0.3137841754255 0.1 0.1 0.0
5 0.0036859159394 -0.3145246653081 0.1 0.1 0.0
MICROCYCLE DIIS UPDATE: 5 5
6 0.0006588513418 -0.3148717237593 0.1 0.1 0.0
7 0.0002210833388 -0.3149136406044 0.1 0.2 0.0
8 0.0001039815767 -0.3149138551830 0.1 0.1 0.0
9 0.0000527814215 -0.3149149290637 0.1 0.1 0.0
10 0.0000277933537 -0.3149159511785 0.1 0.1 0.0
MICROCYCLE DIIS UPDATE: 10 5
11 0.0000033504644 -0.3149176712862 0.1 0.1 0.0
12 0.0000011217496 -0.3149175034700 0.1 0.1 0.0
13 0.0000004519069 -0.3149176464237 0.1 0.1 0.0
14 0.0000002123784 -0.3149176537075 0.1 0.1 0.0
15 0.0000001000106 -0.3149176690594 0.1 0.1 0.0
MICROCYCLE DIIS UPDATE: 15 5
16 0.0000000179153 -0.3149176771879 0.1 0.1 0.0
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -0.314917677187887
CCSD total energy / hartree = -109.271040793842886
Singles contributions
Doubles contributions
CCSD Lambda iterations
---------------------------------------------
Iter Residuum Cpu Wall
---------------------------------------------
1 1.6042011181150 0.3 0.3
2 0.0425943249100 0.3 0.4
3 0.0026849927433 0.3 0.3
4 0.0004232720730 0.3 0.3
5 0.0000728675359 0.3 0.3
MICROCYCLE DIIS UPDATE: 5 5
6 0.0000091591094 0.3 0.3
7 0.0000012643201 0.3 0.3
8 0.0000002943174 0.3 0.4
9 0.0000000839443 0.3 0.4
---------------------------------------------
Iterations converged
Singles contributions
Doubles contributions
CCSD dipole moments / hartree & Debye
------------------------------------
X 0.0000000 0.0000000
Y 0.0000000 0.0000000
Z 0.0000000 0.0000000
Total 0.0000000 0.0000000
------------------------------------
Parallel integral file used 9 records with 0 large values
Task times cpu: 4.9s wall: 6.8s
NWChem Input Module
-------------------
trying scf
trying dft
File vec is /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm/n2.movecs
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -5.66918 5.66918 10
Y -5.66918 5.66918 10
Z -5.66918 5.66918 10
Total number of grid points = 1331
1-st set of MOs : /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm/n2.movecs
1-st One Particle Reduced Density Matrix :/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/n2.densmat
Output is written to : /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/dens_ccsd.cube
Type of picture : CHARGE DENSITY
Format used : Gaussian9x Cube
Spin : TOTAL
The density is computed using density matrices
The density is computed on the specified grid
max element 41.447135760904736
Aproximate Charge = 0.00
Task times cpu: 0.0s wall: 0.0s
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: 1111 1111 6108 1103 3006 0 0 0
number of processes/call 3.43e+00 1.84e+00 4.35e+00 0.00e+00 0.00e+00
bytes total: 6.21e+08 2.79e+07 1.35e+08 0.00e+00 0.00e+00 0.00e+00
bytes remote: 3.88e+08 2.35e+07 9.37e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3112848 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 17 37
current total bytes 0 0
maximum total bytes 1060424 22509576
maximum total K-bytes 1061 22510
maximum total M-bytes 2 23
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 5.1.1" (2008), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please use the following citation when publishing results
obtained with NWChem:
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach,
P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison,
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
A. Vazquez-Mayagoitia, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl,
J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman
K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark,
D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima,
S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor,
G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 5.1.1" (2008),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
Total times cpu: 4.9s wall: 7.6s
Format used : Gaussian9x Cube
Format used : Gaussian9x Cube
Format used : Gaussian9x Cube
Format used : Gaussian9x Cube
Format used : Gaussian9x Cube
Format used : Gaussian9x Cube
Format used : Gaussian9x Cube
Format used : Gaussian9x Cube