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HvD: Updating baselines in response to the addition of the SCS-MP2 capability.

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This commit is contained in:
Huub Van Dam 2013-09-11 19:49:13 +00:00
parent bbc2478997
commit 3d80d02d1e
5 changed files with 1363 additions and 1245 deletions
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314
QA/tests/Ar_scf-mp2_cc-vqz/Ar_scf-mp2_cc-vqz.out
View file

@ -1,3 +1,4 @@
All connections between all procs tested: SUCCESS
argument 1 = Ar_scf-mp2_cc-vqz.nw
@ -116,7 +117,7 @@ task rimp2 energy
Northwest Computational Chemistry Package (NWChem) 6.0
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
@ -124,7 +125,7 @@ task rimp2 energy
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Copyright (c) 1994-2013
Pacific Northwest National Laboratory
Battelle Memorial Institute
@ -149,19 +150,21 @@ task rimp2 energy
Job information
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Tue Oct 26 20:12:02 2010
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem
date = Tue Sep 10 19:37:44 2013
compiled = Tue_Oct_26_14:47:56_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = Ar_scf-mp2_cc-vqz.nw
prefix = Ar_scf-mp2_cc-vqz.
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.db
status = startup
nproc = 4
time left = -1s
compiled = Tue_Sep_10_14:29:07_2013
source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10
nwchem branch = Development
nwchem revision = 24566
ga revision = 10418
input = Ar_scf-mp2_cc-vqz.nw
prefix = Ar_scf-mp2_cc-vqz.
data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.db
status = startup
nproc = 4
time left = -1s
@ -179,8 +182,8 @@ task rimp2 energy
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir
@ -225,8 +228,8 @@ task rimp2 energy
geometry
Ar 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../src/basis/libraries/>
@ -349,7 +352,7 @@ task rimp2 energy
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
use symmetry = F
symmetry adapt = F
@ -362,7 +365,7 @@ task rimp2 energy
Forming initial guess at 0.2s
Forming initial guess at 1.2s
Superposition of Atomic Density Guess
@ -380,7 +383,7 @@ task rimp2 energy
LUMO = 0.387054
Starting SCF solution at 1.2s
Starting SCF solution at 2.3s
@ -393,9 +396,9 @@ task rimp2 energy
----------------------------------------------
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.aoints.0
Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 14 Max. records in file = 20842
Max. records in memory = 14 Max. records in file = 7770
No. of bits per label = 8 No. of bits per value = 64
@ -414,8 +417,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Final RHF results
------------------
Total SCF energy = -526.816780174632
One-electron energy = -728.242846915150
Total SCF energy = -526.816780174633
One-electron energy = -728.242846915151
Two-electron energy = 201.426066740518
Nuclear repulsion energy = 0.000000000000
@ -450,130 +453,137 @@ File balance: exchanges= 0 moved= 0 time= 0.0
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.232192D+01
MO Center= -2.5D-16, -9.0D-17, 3.1D-16, r^2= 5.6D-02
MO Center= 1.7D-16, 1.8D-16, 4.9D-17, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.970091 1 Ar s
Vector 3 Occ=2.000000D+00 E=-9.571204D+00
MO Center= 1.3D-17, 4.2D-17, 1.3D-17, r^2= 4.9D-02
MO Center= -1.7D-16, -4.0D-17, 5.8D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.950389 1 Ar py 7 -0.294033 1 Ar px
7 0.935692 1 Ar px 8 0.297236 1 Ar py
9 -0.175226 1 Ar pz
Vector 4 Occ=2.000000D+00 E=-9.571204D+00
MO Center= 1.7D-16, 5.2D-17, 3.6D-17, r^2= 4.9D-02
MO Center= 2.9D-18, 1.5D-17, 1.8D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.928383 1 Ar px 8 0.302173 1 Ar py
9 0.203397 1 Ar pz
9 0.725244 1 Ar pz 8 -0.601454 1 Ar py
7 0.326876 1 Ar px
Vector 5 Occ=2.000000D+00 E=-9.571204D+00
MO Center= 7.3D-17, 2.5D-18, -3.8D-16, r^2= 4.9D-02
MO Center= 2.5D-17, -1.1D-16, -9.6D-17, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.973820 1 Ar pz 7 -0.214997 1 Ar px
8 0.737887 1 Ar py 9 0.661733 1 Ar pz
Vector 6 Occ=2.000000D+00 E=-1.277185D+00
MO Center= -2.5D-16, 4.6D-16, 3.6D-16, r^2= 6.6D-01
MO Center= 7.4D-16, -1.1D-15, 2.0D-15, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.682900 1 Ar s 3 0.607664 1 Ar s
6 0.283417 1 Ar s 4 0.273118 1 Ar s
Vector 7 Occ=2.000000D+00 E=-5.908556D-01
MO Center= -5.2D-17, 3.3D-16, -6.1D-16, r^2= 9.3D-01
MO Center= 3.8D-17, -3.6D-16, -2.3D-16, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.489044 1 Ar pz 15 0.402359 1 Ar pz
12 0.254576 1 Ar pz 21 0.207869 1 Ar pz
17 0.396505 1 Ar py 14 0.326223 1 Ar py
16 0.282763 1 Ar px 13 0.232642 1 Ar px
11 0.206404 1 Ar py 20 0.168536 1 Ar py
Vector 8 Occ=2.000000D+00 E=-5.908556D-01
MO Center= -7.8D-16, 1.0D-16, -8.8D-17, r^2= 9.3D-01
MO Center= -6.6D-16, -5.0D-16, -2.3D-15, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.347531 1 Ar px 17 -0.344999 1 Ar py
13 0.285930 1 Ar px 14 -0.283846 1 Ar py
10 0.180910 1 Ar px 11 -0.179592 1 Ar py
18 0.474474 1 Ar pz 15 0.390372 1 Ar pz
12 0.246991 1 Ar pz 21 0.201676 1 Ar pz
Vector 9 Occ=2.000000D+00 E=-5.908556D-01
MO Center= 1.9D-17, -5.1D-16, 4.7D-17, r^2= 9.3D-01
MO Center= -1.0D-15, 5.7D-16, 2.1D-16, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.346626 1 Ar py 16 0.346256 1 Ar px
14 0.285186 1 Ar py 13 0.284881 1 Ar px
11 0.180439 1 Ar py 10 0.180246 1 Ar px
16 0.396903 1 Ar px 13 0.326551 1 Ar px
17 -0.266650 1 Ar py 14 -0.219385 1 Ar py
10 0.206611 1 Ar px 19 0.168705 1 Ar px
Vector 10 Occ=0.000000D+00 E= 3.870539D-01
MO Center= -6.2D-16, -1.9D-15, 2.5D-15, r^2= 3.8D+00
MO Center= -4.4D-17, 6.6D-16, 7.4D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.506606 1 Ar py 17 -1.136347 1 Ar py
11 -0.390125 1 Ar py 8 -0.299657 1 Ar py
21 1.066574 1 Ar pz 20 0.876671 1 Ar py
18 -0.804457 1 Ar pz 17 -0.661223 1 Ar py
19 0.604764 1 Ar px 16 -0.456139 1 Ar px
12 -0.276182 1 Ar pz 11 -0.227008 1 Ar py
9 -0.212137 1 Ar pz 8 -0.174366 1 Ar py
Vector 11 Occ=0.000000D+00 E= 3.870539D-01
MO Center= -6.9D-16, -6.9D-16, 7.9D-16, r^2= 3.8D+00
MO Center= 1.2D-15, 7.6D-16, -1.6D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.502755 1 Ar px 16 -1.133443 1 Ar px
10 -0.389127 1 Ar px 7 -0.298891 1 Ar px
19 1.264561 1 Ar px 16 -0.953786 1 Ar px
20 -0.819048 1 Ar py 17 0.617761 1 Ar py
10 -0.327449 1 Ar px 7 -0.251516 1 Ar px
11 0.212086 1 Ar py 8 0.162905 1 Ar py
Vector 12 Occ=0.000000D+00 E= 3.870539D-01
MO Center= -1.7D-15, -1.2D-15, 1.0D-15, r^2= 3.8D+00
MO Center= 5.3D-15, 8.7D-15, -6.5D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.503086 1 Ar pz 18 -1.133693 1 Ar pz
12 -0.389213 1 Ar pz 9 -0.298957 1 Ar pz
21 1.064130 1 Ar pz 20 -0.912404 1 Ar py
18 -0.802613 1 Ar pz 17 0.688175 1 Ar py
19 -0.554093 1 Ar px 16 0.417921 1 Ar px
12 -0.275549 1 Ar pz 11 0.236260 1 Ar py
9 -0.211651 1 Ar pz 8 0.181473 1 Ar py
Vector 13 Occ=0.000000D+00 E= 4.783213D-01
MO Center= -8.0D-16, 1.5D-15, -1.2D-15, r^2= 2.4D+00
MO Center= -1.9D-15, -4.1D-15, -4.9D-16, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 2.670102 1 Ar s 6 -2.290135 1 Ar s
4 -0.561317 1 Ar s 2 -0.335655 1 Ar s
Vector 14 Occ=0.000000D+00 E= 5.831206D-01
MO Center= 6.2D-16, 8.1D-18, -5.1D-16, r^2= 1.4D+00
MO Center= -3.4D-15, -3.7D-15, 8.9D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.756953 1 Ar d 1 22 0.484567 1 Ar d -2
26 -0.283323 1 Ar d 2 35 0.157757 1 Ar d 1
23 0.801825 1 Ar d -1 25 -0.477677 1 Ar d 1
33 0.167109 1 Ar d -1
Vector 15 Occ=0.000000D+00 E= 5.831206D-01
MO Center= 9.2D-16, 8.3D-16, -2.5D-15, r^2= 1.4D+00
MO Center= 1.6D-15, -6.5D-16, 2.6D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.815767 1 Ar d -1 22 -0.372464 1 Ar d -2
25 0.275813 1 Ar d 1 33 0.170015 1 Ar d -1
25 0.769357 1 Ar d 1 23 0.465740 1 Ar d -1
22 -0.279631 1 Ar d -2 35 0.160342 1 Ar d 1
Vector 16 Occ=0.000000D+00 E= 5.831206D-01
MO Center= 9.2D-17, -7.2D-17, 2.4D-16, r^2= 1.4D+00
MO Center= 1.5D-15, 3.6D-16, 3.2D-17, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.693832 1 Ar d -2 23 0.463554 1 Ar d -1
25 -0.437505 1 Ar d 1
22 0.899804 1 Ar d -2 25 0.243284 1 Ar d 1
32 0.187529 1 Ar d -2
Vector 17 Occ=0.000000D+00 E= 5.831206D-01
MO Center= 1.7D-15, 6.5D-16, 9.6D-17, r^2= 1.4D+00
MO Center= 2.0D-16, 1.3D-16, -6.5D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.893342 1 Ar d 2 25 0.217810 1 Ar d 1
36 0.186182 1 Ar d 2 22 0.181902 1 Ar d -2
26 0.699712 1 Ar d 2 24 0.630876 1 Ar d 0
Vector 18 Occ=0.000000D+00 E= 5.831206D-01
MO Center= 1.2D-15, 1.9D-16, -2.5D-16, r^2= 1.4D+00
MO Center= -9.7D-16, 6.1D-16, -2.4D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.941236 1 Ar d 0 34 0.196164 1 Ar d 0
24 0.691909 1 Ar d 0 26 -0.625722 1 Ar d 2
Vector 19 Occ=0.000000D+00 E= 1.801601D+00
MO Center= 1.0D-15, -3.5D-15, 9.5D-16, r^2= 1.1D+00
MO Center= 1.6D-15, 1.4D-15, -1.5D-16, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.037607 1 Ar d -1 23 -0.905849 1 Ar d -1
27 0.443742 1 Ar d -2 30 0.389082 1 Ar d 1
22 -0.387394 1 Ar d -2 25 -0.339675 1 Ar d 1
31 -0.168313 1 Ar d 2 33 0.160513 1 Ar d -1
30 0.894950 1 Ar d 1 25 -0.781306 1 Ar d 1
28 -0.653684 1 Ar d -1 23 0.570677 1 Ar d -1
27 -0.465791 1 Ar d -2 22 0.406643 1 Ar d -2
center of mass
@ -612,7 +622,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
2 0 0 2 -8.671720 0.000000 0.000000
Parallel integral file used 6 records with 0 large values
Parallel integral file used 7 records with 0 large values
NWChem MP2 Semi-direct Energy/Gradient Module
---------------------------------------------
@ -637,23 +647,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0
local mem= 6.55D+07
global mem= 6.55D+07
local disk= 5.37D+08
1 passes of 9: 2217770 38953 213039.
1 passes of 9: 2366448 38953 213039.
Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.4s
Node 0 wrote 1.7 Mb in 0.0 s Agg I/O rate: 2357.6 Mb/s
Done moints_semi at 4.7s
Done maket at 4.7s
Done multipass loop at 4.7s
Semi-direct pass number 1 of 1 for RHF alpha+beta at 3.5s
Node 0 wrote 1.7 Mb in 0.0 s Agg I/O rate: 3886.9 Mb/s
Done moints_semi at 5.9s
Done maket at 5.9s
Done multipass loop at 5.9s
-------------------------------------------
SCF energy -526.816780174632
SCF energy -526.816780174633
Correlation energy -0.293668438854
Singlet pairs -0.182251151952
Triplet pairs -0.111417286902
Total MP2 energy -527.110448613487
-------------------------------------------
---------------------------------------------------
Spin Component Scaled (SCS) MP2
Same spin pairs -0.074278191268
Same spin scaling factor 0.333333333333
Opposite spin pairs -0.219390247586
Opposite spin scaling fact. 1.200000000000
SCS-MP2 correlation energy -0.288027694193
Total SCS-MP2 energy -527.104807868826
---------------------------------------------------
-----------------------
Performance information
-----------------------
@ -663,15 +685,15 @@ Node 0 wrote 1.7 Mb in 0.0 s Agg I/O rate: 2357.6 Mb/s
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
mp2: moin 1 1 1 2.1 2.2 2.2 2.2 2.2 2.2 2.2 0.0 0.0 0.0
mp2: make 1 1 1 2.80E-2 3.02E-2 3.30E-2 3.48E-2 3.48E-2 3.48E-2 3.48E-2 0.0 0.0 0.0
mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5 2.5 0.0 0.0 0.0
mp2: moin 1 1 1 2.1 2.1 2.2 2.4 2.4 2.4 2.4 0.0 0.0 0.0
mp2: make 1 1 1 2.50E-2 2.62E-2 2.70E-2 3.11E-2 3.11E-2 3.12E-2 3.12E-2 0.0 0.0 0.0
mp2: tota 1 1 1 2.2 2.3 2.5 2.6 2.6 2.6 2.6 0.0 0.0 0.0
The average no. of pstat calls per process was 3.00D+00
with a timing overhead of 1.20D-06s
Task times cpu: 4.5s wall: 4.7s
Task times cpu: 4.6s wall: 4.9s
NWChem Input Module
@ -690,8 +712,8 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
use symmetry = F
symmetry adapt = F
@ -706,7 +728,7 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5
The SCF is already converged
Total SCF energy = -526.816780174632
Total SCF energy = -526.816780174633
Direct MP2
----------
@ -715,33 +737,33 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5
Block length: 32
Active occupied range: 1 - 9
Active virtual range: 10 - 59
MO coefficients read from: /home/d3y133/nwchem-relea
MO coefficients read from: /home/d3y133/nwchem-dev/n
Operator matrices in core: 45
AO passes required: 1
Use AO Integral blocking
Twofold algorithm used
Pass: 1 Index range: 1 - 9 Time: 2.08
Pass: 1 Index range: 1 - 9 Time: 2.12
-------------------------------------------
SCF energy -526.816780174632
SCF energy -526.816780174633
Correlation energy -0.293668438854
Total MP2 energy -527.110448613487
-------------------------------------------
Total MP2 time: 2.19
Total MP2 time: 2.26
Task times cpu: 2.2s wall: 2.2s
Task times cpu: 2.3s wall: 2.3s
NWChem Input Module
-------------------
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../src/basis/libraries/>
Basis "cc-pVQZ-RI" -> "" (spherical)
-----
@ -846,8 +868,8 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs
use symmetry = F
symmetry adapt = F
@ -862,7 +884,7 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5
The SCF is already converged
Total SCF energy = -526.816780174632
Total SCF energy = -526.816780174633
NWChem RI-MP2 Module
--------------------
@ -870,7 +892,7 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5
SCF Reference Information:
File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs'
File: '/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ar_scf-mp2_cc-vqz.movecs'
Title: ''
Size (AOxMO): 59 x 59
Total Occ: 18.00
@ -889,49 +911,49 @@ mp2: tota 1 1 1 2.3 2.4 2.4 2.5 2.5 2.5
Type of storage for MO integrals 'EAF library'
Transformation block size 9, requiring 1 integral passes.
XForm_3cInts: Completed 1: 9 pass. @Tue Oct 26 20:12:09 2010
XForm_3cInts: Completed 1: 9 pass. @Tue Sep 10 19:37:52 2013
Energy evaluation using block sizes 9 9
RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Tue Oct 26 20:12:09 2010
RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Tue Oct 26 20:12:09 2010
RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Tue Oct 26 20:12:09 2010
RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Tue Oct 26 20:12:09 2010
RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Tue Sep 10 19:37:52 2013
RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Tue Sep 10 19:37:52 2013
RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Tue Sep 10 19:37:52 2013
RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Tue Sep 10 19:37:52 2013
-------------------------------------------
SCF energy -526.816780174632
SCF energy -526.816780174633
Correlation energy -0.293663610036
Total MP2 energy -527.110443784668
Total MP2 energy -527.110443784669
-------------------------------------------
-----------------------
Performance information
-----------------------
Timer overhead = 4.00D-07 seconds/call
Timer overhead = 2.00D-07 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
Overall 1 1 1 0.28 0.34 0.37 0.39 0.39 0.39 0.39 0.0 0.0 0.0
3c integr 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0
Energy 1 1 1 9.00E-3 9.50E-3 1.00E-2 1.11E-2 1.11E-2 1.11E-2 1.11E-2 0.0 0.0 0.0
3c integr 1 1 1 9.30E-2 0.11 0.14 9.38E-2 0.12 0.14 0.14 0.0 0.0 0.0
First 2/3 3 3 3 2.00E-3 2.00E-3 2.00E-3 1.61E-3 2.19E-3 2.43E-3 8.10E-4 0.0 0.0 0.0
Final 1/3 1 1 1 3.00E-3 3.00E-3 3.00E-3 3.50E-3 3.51E-3 3.51E-3 3.51E-3 0.0 0.0 0.0
Write 3c 1 1 1 0.0 5.00E-4 1.00E-3 3.73E-4 4.75E-4 5.23E-4 5.23E-4 0.0 0.0 0.0
Read 3c i 1 1 1 0.0 0.0 0.0 1.32E-4 1.72E-4 1.90E-4 1.90E-4 0.0 0.0 0.0
Fitting b 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.47E-2 2.47E-2 2.47E-2 2.47E-2 0.0 0.0 0.0
Schwarz i 1 1 1 2.40E-2 8.32E-2 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0
Form 4ci 1 1 1 7.00E-3 7.75E-3 8.00E-3 7.83E-3 7.83E-3 7.83E-3 7.83E-3 0.0 0.0 0.0
Form A & 1 1 1 0.0 0.0 0.0 9.12E-4 9.29E-4 9.35E-4 9.35E-4 0.0 0.0 0.0
Denominat 1 1 1 0.0 0.0 0.0 4.66E-4 4.66E-4 4.67E-4 4.67E-4 0.0 0.0 0.0
Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 2.48E-5 2.95E-4 5.22E-4 5.22E-4 0.0 0.0 0.0
Overall 1 1 1 0.23 0.28 0.35 0.47 0.47 0.47 0.47 0.0 0.0 0.0
3c integr 1 1 1 0.12 0.15 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0
Energy 1 1 1 6.00E-3 1.40E-2 1.90E-2 4.36E-2 4.36E-2 4.36E-2 4.36E-2 0.0 0.0 0.0
3c integr 1 1 1 0.12 0.14 0.18 0.12 0.14 0.18 0.18 0.0 0.0 0.0
First 2/3 3 3 3 2.00E-3 2.50E-3 3.00E-3 1.72E-3 2.22E-3 2.41E-3 8.03E-4 0.0 0.0 0.0
Final 1/3 1 1 1 0.0 2.75E-3 6.00E-3 5.20E-3 5.21E-3 5.24E-3 5.24E-3 0.0 0.0 0.0
Write 3c 1 1 1 0.0 0.0 0.0 3.23E-4 3.97E-4 4.33E-4 4.33E-4 0.0 0.0 0.0
Read 3c i 1 1 1 0.0 0.0 0.0 5.29E-5 6.54E-5 7.10E-5 7.10E-5 0.0 0.0 0.0
Fitting b 1 1 1 1.50E-2 1.75E-2 2.00E-2 3.52E-2 3.52E-2 3.52E-2 3.52E-2 0.0 0.0 0.0
Schwarz i 1 1 1 0.0 2.80E-2 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0
Form 4ci 1 1 1 4.00E-3 6.00E-3 8.00E-3 8.38E-3 8.38E-3 8.38E-3 8.38E-3 0.0 0.0 0.0
Form A & 1 1 1 0.0 6.25E-3 1.10E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0
Denominat 1 1 1 0.0 2.50E-4 1.00E-3 4.67E-4 4.90E-4 5.25E-4 5.25E-4 0.0 0.0 0.0
Pair Ener 1 1 1 0.0 1.00E-3 2.00E-3 6.02E-3 6.03E-3 6.03E-3 6.03E-3 0.0 0.0 0.0
The average no. of pstat calls per process was 1.60D+01
with a timing overhead of 6.40D-06s
with a timing overhead of 3.20D-06s
Task times cpu: 0.4s wall: 0.4s
Task times cpu: 0.4s wall: 0.5s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -942,11 +964,11 @@ Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 2.48E-5 2.95E-4 5.22E-4 5
------------------------------
create destroy get put acc scatter gather read&inc
calls: 110 110 1.27e+04 7246 1.54e+04 0 0 153
number of processes/call 1.04e+00 1.18e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 5.09e+06 3.24e+06 5.04e+06 0.00e+00 0.00e+00 1.22e+03
bytes remote: 1.99e+06 1.36e+06 3.28e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3046808 bytes
calls: 110 110 1.28e+04 7360 1.60e+04 15 0 176
number of processes/call 1.05e+00 1.20e+00 1.00e+00 1.27e+00 0.00e+00
bytes total: 4.79e+06 3.23e+06 7.19e+06 2.25e+05 0.00e+00 1.41e+03
bytes remote: 1.90e+06 1.27e+06 4.53e+06 -2.00e+04 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 965000 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -957,10 +979,9 @@ MA usage statistics:
current number of blocks 0 0
maximum number of blocks 23 22
current total bytes 0 0
maximum total bytes 7364192 49292568
maximum total bytes 7364192 49292776
maximum total K-bytes 7365 49293
maximum total M-bytes 8 50
#avail 536870912.000000
NWChem Input Module
@ -985,18 +1006,25 @@ MA usage statistics:
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, 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, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
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,
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, 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. H. van Lenthe, A. Wong, Z. Zhang.
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long,
B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong,
Z.Zhang.
Total times cpu: 7.1s wall: 7.3s
Total times cpu: 7.3s wall: 8.7s
#avail 536870912.000000
#avail 536870912.000000
#avail 536870912.000000
#avail 536870912.000000

236
QA/tests/He_scf-mp2_cc-vqz/He_scf-mp2_cc-vqz.out
View file

@ -1,3 +1,4 @@
All connections between all procs tested: SUCCESS
argument 1 = He_scf-mp2_cc-vqz.nw
@ -70,7 +71,7 @@ task rimp2 energy
Northwest Computational Chemistry Package (NWChem) 6.0
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
@ -78,7 +79,7 @@ task rimp2 energy
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Copyright (c) 1994-2013
Pacific Northwest National Laboratory
Battelle Memorial Institute
@ -103,19 +104,21 @@ task rimp2 energy
Job information
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Tue Oct 26 20:11:58 2010
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem
date = Tue Sep 10 19:37:40 2013
compiled = Tue_Oct_26_14:47:56_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = He_scf-mp2_cc-vqz.nw
prefix = He_scf-mp2_cc-vqz.
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.db
status = startup
nproc = 4
time left = -1s
compiled = Tue_Sep_10_14:29:07_2013
source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10
nwchem branch = Development
nwchem revision = 24566
ga revision = 10418
input = He_scf-mp2_cc-vqz.nw
prefix = He_scf-mp2_cc-vqz.
data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.db
status = startup
nproc = 4
time left = -1s
@ -133,8 +136,8 @@ task rimp2 energy
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir
@ -179,8 +182,8 @@ task rimp2 energy
geometry
He 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../src/basis/libraries/>
@ -242,7 +245,7 @@ task rimp2 energy
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
use symmetry = F
symmetry adapt = F
@ -255,7 +258,7 @@ task rimp2 energy
Forming initial guess at 0.1s
Forming initial guess at 1.1s
Superposition of Atomic Density Guess
@ -273,7 +276,7 @@ task rimp2 energy
LUMO = 0.496529
Starting SCF solution at 0.1s
Starting SCF solution at 1.1s
@ -289,9 +292,9 @@ task rimp2 energy
#quartets = 1.540D+03 #integrals = 1.511D+04 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.aoints.0
Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 20842
Max. records in memory = 2 Max. records in file = 7770
No. of bits per label = 8 No. of bits per value = 64
@ -334,79 +337,78 @@ File balance: exchanges= 0 moved= 0 time= 0.0
-------------------------------------
Vector 1 Occ=2.000000D+00 E=-9.178488D-01
MO Center= -4.1D-19, -1.8D-17, 8.5D-18, r^2= 3.3D-01
MO Center= 7.6D-19, 5.9D-18, -1.3D-17, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.453050 1 He s 2 0.308472 1 He s
4 0.238885 1 He s 1 0.160025 1 He s
Vector 2 Occ=0.000000D+00 E= 4.965287D-01
MO Center= 9.2D-17, -4.0D-18, -1.1D-17, r^2= 1.8D+00
MO Center= 3.3D-19, -1.2D-16, -1.4D-16, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.690392 1 He s 3 -1.345015 1 He s
Vector 3 Occ=0.000000D+00 E= 1.089885D+00
MO Center= -2.4D-17, 2.2D-17, 1.8D-17, r^2= 6.9D-01
MO Center= -2.7D-17, 8.2D-18, -9.4D-19, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.058165 1 He py 13 -0.313429 1 He pz
9 -0.168345 1 He py
11 1.103341 1 He px 8 -0.175532 1 He px
Vector 4 Occ=0.000000D+00 E= 1.089885D+00
MO Center= -1.6D-16, 1.6D-17, 3.1D-17, r^2= 6.9D-01
MO Center= -1.7D-17, -5.1D-17, 1.4D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.084357 1 He px 13 -0.200331 1 He pz
8 -0.172512 1 He px
13 1.102780 1 He pz 10 -0.175443 1 He pz
Vector 5 Occ=0.000000D+00 E= 1.089885D+00
MO Center= -2.9D-17, -6.5D-17, -6.8D-17, r^2= 6.9D-01
MO Center= 7.0D-18, 1.6D-16, -6.3D-17, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.039106 1 He pz 12 0.310239 1 He py
11 0.205237 1 He px 10 -0.165313 1 He pz
12 1.102448 1 He py 9 -0.175390 1 He py
Vector 6 Occ=0.000000D+00 E= 2.783494D+00
MO Center= -1.7D-17, 1.3D-17, -7.2D-17, r^2= 7.4D-01
MO Center= -1.7D-17, -7.1D-17, 4.5D-17, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 2.658864 1 He s 2 -1.797183 1 He s
4 -1.115477 1 He s
Vector 7 Occ=0.000000D+00 E= 3.887939D+00
MO Center= 8.2D-18, 1.6D-17, 7.0D-18, r^2= 4.2D-01
MO Center= 5.5D-17, -8.6D-18, -5.3D-18, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.755795 1 He d -1 19 0.684551 1 He d -2
23 -0.234161 1 He d 2
22 0.787984 1 He d 1 21 0.389140 1 He d 0
20 0.352083 1 He d -1 19 0.344782 1 He d -2
23 -0.305919 1 He d 2
Vector 8 Occ=0.000000D+00 E= 3.887939D+00
MO Center= -1.3D-17, -1.2D-16, 3.0D-17, r^2= 4.2D-01
MO Center= 5.5D-17, 1.4D-17, 4.5D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.021190 1 He d 1 19 -0.235175 1 He d -2
20 0.966541 1 He d -1 23 0.260445 1 He d 2
22 -0.245363 1 He d 1 19 -0.215001 1 He d -2
Vector 9 Occ=0.000000D+00 E= 3.887939D+00
MO Center= -5.6D-18, -2.6D-17, -4.8D-17, r^2= 4.2D-01
MO Center= -2.2D-17, -4.5D-17, 1.4D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.763570 1 He d -2 20 -0.635874 1 He d -1
23 0.282756 1 He d 2 22 0.202693 1 He d 1
19 0.864112 1 He d -2 21 -0.561435 1 He d 0
Vector 10 Occ=0.000000D+00 E= 3.887939D+00
MO Center= 8.2D-17, -9.2D-17, -3.1D-17, r^2= 4.2D-01
MO Center= 1.1D-16, 1.7D-16, 2.8D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.900364 1 He d 2 21 -0.429877 1 He d 0
20 0.321593 1 He d -1
23 0.934685 1 He d 2 21 0.375809 1 He d 0
19 0.181253 1 He d -2 22 0.175630 1 He d 1
20 -0.173795 1 He d -1
Vector 11 Occ=0.000000D+00 E= 3.887939D+00
MO Center= 2.7D-18, -2.8D-17, -3.9D-17, r^2= 4.2D-01
MO Center= 2.4D-17, 8.7D-18, -5.6D-17, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.961037 1 He d 0 23 0.397846 1 He d 2
20 0.155644 1 He d -1
21 0.707525 1 He d 0 22 -0.617876 1 He d 1
19 0.405129 1 He d -2 23 -0.249249 1 He d 2
center of mass
@ -470,13 +472,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0
local mem= 6.55D+07
global mem= 6.55D+07
local disk= 5.37D+08
1 passes of 1: 707528 1908 4271.
1 passes of 1: 736083 1908 4271.
Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.2s
Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.2s
Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
Done moints_semi at 0.2s
Done maket at 0.2s
Done multipass loop at 0.2s
Done moints_semi at 1.3s
Done maket at 1.3s
Done multipass loop at 1.3s
-------------------------------------------
@ -487,24 +489,36 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
Total MP2 energy -2.896992231568
-------------------------------------------
---------------------------------------------------
Spin Component Scaled (SCS) MP2
Same spin pairs 0.000000000000
Same spin scaling factor 0.333333333333
Opposite spin pairs -0.035478004329
Opposite spin scaling fact. 1.200000000000
SCS-MP2 correlation energy -0.042573605195
Total SCS-MP2 energy -2.904087832434
---------------------------------------------------
-----------------------
Performance information
-----------------------
Timer overhead = 4.00D-07 seconds/call
Timer overhead = 3.00D-07 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
mp2: moin 1 1 1 3.40E-2 3.57E-2 3.70E-2 3.82E-2 3.84E-2 3.84E-2 3.84E-2 0.0 0.0 0.0
mp2: make 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.46E-3 2.46E-3 2.47E-3 2.47E-3 0.0 0.0 0.0
mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9.10E-2 0.0 0.0 0.0
mp2: moin 1 1 1 2.70E-2 3.20E-2 3.60E-2 4.16E-2 4.18E-2 4.18E-2 4.18E-2 0.0 0.0 0.0
mp2: make 1 1 1 1.00E-3 1.00E-3 1.00E-3 1.40E-3 1.41E-3 1.42E-3 1.42E-3 0.0 0.0 0.0
mp2: tota 1 1 1 7.20E-2 7.72E-2 8.50E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0
The average no. of pstat calls per process was 3.00D+00
with a timing overhead of 1.20D-06s
with a timing overhead of 9.00D-07s
Task times cpu: 0.2s wall: 0.2s
Task times cpu: 0.2s wall: 0.3s
NWChem Input Module
@ -523,8 +537,8 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
use symmetry = F
symmetry adapt = F
@ -548,7 +562,7 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9
Block length: 32
Active occupied range: 1 - 1
Active virtual range: 2 - 30
MO coefficients read from: /home/d3y133/nwchem-relea
MO coefficients read from: /home/d3y133/nwchem-dev/n
Operator matrices in core: 1
AO passes required: 1
Use AO Integral blocking
@ -566,15 +580,15 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9
Total MP2 time: 0.04
Task times cpu: 0.0s wall: 0.0s
Task times cpu: 0.0s wall: 0.1s
NWChem Input Module
-------------------
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../src/basis/libraries/>
Basis "cc-pVQZ-RI" -> "" (spherical)
-----
@ -631,8 +645,8 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs
use symmetry = F
symmetry adapt = F
@ -655,7 +669,7 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9
SCF Reference Information:
File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/He_scf-mp2_cc-vqz.movecs'
File: '/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/He_scf-mp2_cc-vqz.movecs'
Title: ''
Size (AOxMO): 30 x 30
Total Occ: 2.00
@ -674,12 +688,12 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9
Type of storage for MO integrals 'EAF library'
Transformation block size 1, requiring 1 integral passes.
XForm_3cInts: Completed 1: 1 pass. @Tue Oct 26 20:11:59 2010
XForm_3cInts: Completed 1: 1 pass. @Tue Sep 10 19:37:40 2013
Energy evaluation using block sizes 1 1
RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Tue Oct 26 20:11:59 2010
RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Tue Oct 26 20:11:59 2010
RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Tue Oct 26 20:11:59 2010
RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Tue Oct 26 20:11:59 2010
RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Tue Sep 10 19:37:40 2013
RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Tue Sep 10 19:37:40 2013
RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Tue Sep 10 19:37:40 2013
RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Tue Sep 10 19:37:40 2013
-------------------------------------------
@ -692,31 +706,35 @@ mp2: tota 1 1 1 8.40E-2 8.62E-2 8.90E-2 9.09E-2 9.10E-2 9.10E-2 9
Performance information
-----------------------
Timer overhead = 5.00D-07 seconds/call
Timer overhead = 3.00D-07 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
Overall 1 1 1 2.90E-2 3.30E-2 3.60E-2 3.59E-2 3.59E-2 3.60E-2 3.60E-2 0.0 0.0 0.0
3c integr 1 1 1 4.00E-3 5.25E-3 6.00E-3 6.18E-3 6.20E-3 6.22E-3 6.22E-3 0.0 0.0 0.0
Energy 1 1 1 0.0 5.00E-4 1.00E-3 9.55E-4 9.56E-4 9.57E-4 9.57E-4 0.0 0.0 0.0
3c integr 1 1 1 3.00E-3 4.00E-3 6.00E-3 2.78E-3 3.91E-3 5.80E-3 5.80E-3 0.0 0.0 0.0
First 2/3 3 3 3 0.0 0.0 0.0 2.22E-5 3.41E-5 4.79E-5 1.60E-5 0.0 0.0 0.0
Final 1/3 1 1 1 0.0 0.0 0.0 7.20E-5 7.27E-5 7.30E-5 7.30E-5 0.0 0.0 0.0
Write 3c 1 1 1 0.0 0.0 0.0 3.10E-5 3.31E-5 3.41E-5 3.41E-5 0.0 0.0 0.0
Read 3c i 1 1 1 0.0 0.0 0.0 1.00E-5 1.16E-5 1.31E-5 1.31E-5 0.0 0.0 0.0
Fitting b 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.28E-3 2.28E-3 2.28E-3 2.28E-3 0.0 0.0 0.0
Schwarz i 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.94E-3 4.96E-3 4.98E-3 4.98E-3 0.0 0.0 0.0
Form 4ci 1 1 1 0.0 0.0 0.0 6.48E-5 6.64E-5 6.79E-5 6.79E-5 0.0 0.0 0.0
Form A & 1 1 1 0.0 0.0 0.0 2.00E-5 2.10E-5 2.19E-5 2.19E-5 0.0 0.0 0.0
Denominat 1 1 1 0.0 0.0 0.0 3.10E-6 4.29E-6 5.01E-6 5.01E-6 0.0 0.0 0.0
Pair Ener 1 1 1 0.0 0.0 0.0 3.81E-6 5.48E-6 6.91E-6 6.91E-6 0.0 0.0 0.0
Overall 1 1 1 2.00E-2 2.35E-2 3.00E-2 4.90E-2 4.92E-2 4.98E-2 4.98E-2 0.0 0.0 0.0
3c integr 1 1 1 3.00E-3 4.75E-3 7.00E-3 7.49E-3 7.52E-3 7.55E-3 7.55E-3 0.0 0.0 0.0
Energy 1 1 1 0.0 1.00E-3 3.00E-3 3.68E-3 3.68E-3 3.68E-3 3.68E-3 0.0 0.0 0.0
3c integr 1 1 1 3.00E-3 4.75E-3 7.00E-3 3.03E-3 4.47E-3 6.40E-3 6.40E-3 0.0 0.0 0.0
First 2/3 3 3 3 0.0 0.0 0.0 2.53E-5 3.71E-5 5.10E-5 1.70E-5 0.0 0.0 0.0
Final 1/3 1 1 1 0.0 0.0 0.0 2.77E-4 2.77E-4 2.78E-4 2.78E-4 0.0 0.0 0.0
Write 3c 1 1 1 0.0 0.0 0.0 4.60E-5 5.15E-5 5.51E-5 5.51E-5 0.0 0.0 0.0
Read 3c i 1 1 1 0.0 0.0 0.0 6.91E-6 7.75E-6 8.11E-6 8.11E-6 0.0 0.0 0.0
Fitting b 1 1 1 0.0 0.0 0.0 2.99E-3 2.99E-3 3.00E-3 3.00E-3 0.0 0.0 0.0
Schwarz i 1 1 1 0.0 1.25E-3 5.00E-3 6.69E-3 6.71E-3 6.73E-3 6.73E-3 0.0 0.0 0.0
Form 4ci 1 1 1 0.0 2.50E-4 9.99E-4 2.60E-4 2.61E-4 2.61E-4 2.61E-4 0.0 0.0 0.0
Form A & 1 1 1 0.0 0.0 0.0 3.83E-4 3.86E-4 3.88E-4 3.88E-4 0.0 0.0 0.0
Denominat 1 1 1 0.0 0.0 0.0 5.01E-6 2.03E-5 6.60E-5 6.60E-5 0.0 0.0 0.0
Pair Ener 1 1 1 0.0 0.0 0.0 1.11E-4 1.34E-4 1.70E-4 1.70E-4 0.0 0.0 0.0
The average no. of pstat calls per process was 1.60D+01
with a timing overhead of 8.00D-06s
with a tim #avail 536870912.000000
#avail 536870912.000000
#avail 536870912.000000
#avail 536870912.000000
ing overhead of 4.80D-06s
Task times cpu: 0.0s wall: 0.0s
Task times cpu: 0.0s wall: 0.1s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -727,10 +745,10 @@ Pair Ener 1 1 1 0.0 0.0 0.0 3.81E-6 5.48E-6 6.91E-6 6
------------------------------
create destroy get put acc scatter gather read&inc
calls: 79 79 865 602 590 0 0 67
number of processes/call 1.04e+00 1.11e+00 1.03e+00 0.00e+00 0.00e+00
bytes total: 5.47e+05 2.21e+05 4.89e+04 0.00e+00 0.00e+00 5.36e+02
bytes remote: 9.21e+04 7.07e+04 1.02e+04 0.00e+00 0.00e+00 0.00e+00
calls: 79 79 889 621 560 1 0 69
number of processes/call 1.04e+00 1.12e+00 1.02e+00 1.00e+00 0.00e+00
bytes total: 5.79e+05 3.40e+05 8.66e+04 1.80e+03 0.00e+00 5.52e+02
bytes remote: 1.11e+05 6.68e+04 1.72e+04 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 65760 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -745,7 +763,6 @@ MA usage statistics:
maximum total bytes 1057936 22509568
maximum total K-bytes 1058 22510
maximum total M-bytes 2 23
#avail 536870912.000000
NWChem Input Module
@ -770,18 +787,21 @@ MA usage statistics:
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, 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, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
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,
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, 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. H. van Lenthe, A. Wong, Z. Zhang.
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long,
B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong,
Z.Zhang.
Total times cpu: 0.2s wall: 0.3s
Total times cpu: 0.2s wall: 1.4s

283
QA/tests/Ne_scf-mp2_cc-vqz/Ne_scf-mp2_cc-vqz.out
View file

@ -1,3 +1,4 @@
All connections between all procs tested: SUCCESS
argument 1 = Ne_scf-mp2_cc-vqz.nw
@ -102,7 +103,7 @@ task rimp2 energy
Northwest Computational Chemistry Package (NWChem) 6.0
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
@ -110,7 +111,7 @@ task rimp2 energy
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Copyright (c) 1994-2013
Pacific Northwest National Laboratory
Battelle Memorial Institute
@ -135,19 +136,21 @@ task rimp2 energy
Job information
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Tue Oct 26 20:11:51 2010
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem
date = Tue Sep 10 19:37:31 2013
compiled = Tue_Oct_26_14:47:56_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = Ne_scf-mp2_cc-vqz.nw
prefix = Ne_scf-mp2_cc-vqz.
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.db
status = startup
nproc = 4
time left = -1s
compiled = Tue_Sep_10_14:29:07_2013
source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10
nwchem branch = Development
nwchem revision = 24566
ga revision = 10418
input = Ne_scf-mp2_cc-vqz.nw
prefix = Ne_scf-mp2_cc-vqz.
data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.db
status = startup
nproc = 4
time left = -1s
@ -165,8 +168,8 @@ task rimp2 energy
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir
@ -211,8 +214,8 @@ task rimp2 energy
geometry
Ne 0.00000000 0.00000000 0.00000000
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../src/basis/libraries/>
@ -299,7 +302,7 @@ task rimp2 energy
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
use symmetry = F
symmetry adapt = F
@ -312,7 +315,7 @@ task rimp2 energy
Forming initial guess at 0.1s
Forming initial guess at 1.2s
Superposition of Atomic Density Guess
@ -330,7 +333,7 @@ task rimp2 energy
LUMO = 0.808904
Starting SCF solution at 0.2s
Starting SCF solution at 1.3s
@ -346,9 +349,9 @@ task rimp2 energy
#quartets = 7.260D+03 #integrals = 1.371D+05 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.aoints.0
Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 11 Max. records in file = 20842
Max. records in memory = 11 Max. records in file = 7770
No. of bits per label = 8 No. of bits per value = 64
@ -396,105 +399,109 @@ File balance: exchanges= 0 moved= 0 time= 0.0
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.929338D+00
MO Center= 3.8D-17, 7.0D-17, -7.8D-18, r^2= 2.7D-01
MO Center= -1.5D-16, -8.3D-16, 1.3D-15, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.585787 1 Ne s 2 0.364968 1 Ne s
3 0.298187 1 Ne s 5 0.272466 1 Ne s
Vector 3 Occ=2.000000D+00 E=-8.489590D-01
MO Center= 5.7D-17, -1.2D-16, -1.9D-17, r^2= 3.4D-01
MO Center= -6.4D-17, -4.7D-16, -5.7D-16, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.436847 1 Ne py 10 0.363458 1 Ne py
16 0.240942 1 Ne py 7 0.207964 1 Ne py
14 0.334608 1 Ne pz 11 0.278395 1 Ne pz
13 0.276925 1 Ne py 10 0.230402 1 Ne py
17 0.184553 1 Ne pz 8 0.159293 1 Ne pz
16 0.152737 1 Ne py
Vector 4 Occ=2.000000D+00 E=-8.489590D-01
MO Center= 3.4D-17, -5.8D-17, 3.8D-17, r^2= 3.4D-01
MO Center= -6.9D-17, 1.0D-15, -7.3D-16, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.433950 1 Ne px 9 0.361047 1 Ne px
15 0.239344 1 Ne px 6 0.206585 1 Ne px
13 0.338023 1 Ne py 10 0.281236 1 Ne py
14 -0.278773 1 Ne pz 11 -0.231940 1 Ne pz
16 0.186436 1 Ne py 7 0.160918 1 Ne py
17 -0.153757 1 Ne pz
Vector 5 Occ=2.000000D+00 E=-8.489590D-01
MO Center= -7.4D-17, -1.3D-17, -1.5D-16, r^2= 3.4D-01
MO Center= 5.9D-17, 2.7D-17, -2.3D-16, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.434824 1 Ne pz 11 0.361774 1 Ne pz
17 0.239826 1 Ne pz 8 0.207001 1 Ne pz
12 0.434302 1 Ne px 9 0.361340 1 Ne px
15 0.239538 1 Ne px 6 0.206753 1 Ne px
Vector 6 Occ=0.000000D+00 E= 8.089041D-01
MO Center= -2.9D-16, 9.9D-16, -7.3D-16, r^2= 1.6D+00
MO Center= 1.1D-15, 6.5D-16, -3.6D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.242139 1 Ne py 13 -0.698509 1 Ne py
17 -0.240674 1 Ne pz
15 1.199092 1 Ne px 12 -0.674301 1 Ne px
17 -0.403053 1 Ne pz 14 0.226654 1 Ne pz
Vector 7 Occ=0.000000D+00 E= 8.089041D-01
MO Center= 1.7D-15, 1.0D-15, -7.0D-16, r^2= 1.6D+00
MO Center= 9.8D-16, 5.7D-16, 3.7D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.245254 1 Ne px 12 -0.700261 1 Ne px
17 0.205040 1 Ne pz
17 1.181303 1 Ne pz 14 -0.664298 1 Ne pz
15 0.378420 1 Ne px 16 0.262411 1 Ne py
12 -0.212802 1 Ne px
Vector 8 Occ=0.000000D+00 E= 8.089041D-01
MO Center= 9.0D-16, -1.5D-15, 8.4D-16, r^2= 1.6D+00
MO Center= -2.5D-17, -7.9D-16, 9.0D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.227833 1 Ne pz 14 -0.690464 1 Ne pz
15 -0.223999 1 Ne px 16 0.223136 1 Ne py
16 1.237503 1 Ne py 13 -0.695902 1 Ne py
17 -0.222731 1 Ne pz 15 -0.162838 1 Ne px
Vector 9 Occ=0.000000D+00 E= 9.355999D-01
MO Center= 8.2D-17, -1.3D-15, 3.2D-16, r^2= 1.1D+00
MO Center= -8.4D-16, -4.0D-16, -1.0D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.914942 1 Ne s 4 -1.861597 1 Ne s
3 0.156989 1 Ne s
5 -1.914942 1 Ne s 4 1.861597 1 Ne s
3 -0.156989 1 Ne s
Vector 10 Occ=0.000000D+00 E= 1.997811D+00
MO Center= 9.8D-17, 1.5D-16, 4.9D-16, r^2= 6.9D-01
MO Center= 3.1D-16, -4.2D-16, -4.4D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.938513 1 Ne d 1 29 -0.403257 1 Ne d -1
30 0.175941 1 Ne d 0 28 -0.170199 1 Ne d -2
28 0.679626 1 Ne d -2 31 0.632141 1 Ne d 1
29 -0.488188 1 Ne d -1
Vector 11 Occ=0.000000D+00 E= 1.997811D+00
MO Center= -3.0D-16, -1.3D-16, 3.6D-17, r^2= 6.9D-01
MO Center= -5.2D-16, -4.2D-16, -3.6D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.765657 1 Ne d 2 28 -0.673036 1 Ne d -2
30 -0.211172 1 Ne d 0
29 0.904547 1 Ne d -1 31 0.368810 1 Ne d 1
28 0.333327 1 Ne d -2 30 -0.172211 1 Ne d 0
Vector 12 Occ=0.000000D+00 E= 1.997811D+00
MO Center= -2.5D-16, 1.1D-15, 4.7D-16, r^2= 6.9D-01
MO Center= -6.6D-16, 1.1D-15, 6.8D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.867774 1 Ne d -1 31 0.368678 1 Ne d 1
28 0.320509 1 Ne d -2 30 0.244723 1 Ne d 0
32 0.236685 1 Ne d 2
30 1.005715 1 Ne d 0 29 0.210168 1 Ne d -1
32 0.182893 1 Ne d 2
Vector 13 Occ=0.000000D+00 E= 1.997811D+00
MO Center= -1.8D-15, -8.0D-16, 3.0D-16, r^2= 6.9D-01
MO Center= 2.3D-16, -2.1D-17, -1.0D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.718720 1 Ne d -2 32 0.649022 1 Ne d 2
29 -0.377908 1 Ne d -1 30 -0.157222 1 Ne d 0
31 -0.677696 1 Ne d 1 28 0.659340 1 Ne d -2
32 0.409027 1 Ne d 2 30 -0.210590 1 Ne d 0
Vector 14 Occ=0.000000D+00 E= 1.997811D+00
MO Center= -5.8D-16, 7.3D-16, -4.1D-16, r^2= 6.9D-01
MO Center= 2.7D-16, 2.7D-16, -2.2D-17, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.973362 1 Ne d 0 31 -0.287079 1 Ne d 1
32 0.199660 1 Ne d 2 29 -0.177537 1 Ne d -1
32 0.944629 1 Ne d 2 31 0.324582 1 Ne d 1
28 -0.297822 1 Ne d -2
Vector 15 Occ=0.000000D+00 E= 3.932819D+00
MO Center= 6.2D-17, -5.8D-17, -3.0D-16, r^2= 5.9D-01
MO Center= 2.8D-16, -2.9D-16, 1.4D-16, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.695124 1 Ne pz 11 -1.110598 1 Ne pz
17 -0.697105 1 Ne pz 13 0.431528 1 Ne py
10 -0.282725 1 Ne py 12 0.210354 1 Ne px
8 -0.209687 1 Ne pz 16 -0.177462 1 Ne py
12 1.711349 1 Ne px 9 -1.121229 1 Ne px
15 -0.703777 1 Ne px 14 -0.309085 1 Ne pz
13 -0.282240 1 Ne py 6 -0.211694 1 Ne px
11 0.202504 1 Ne pz 10 0.184916 1 Ne py
center of mass
@ -558,13 +565,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0
local mem= 6.55D+07
global mem= 6.55D+07
local disk= 5.37D+08
1 passes of 5: 2157137 22197 103675.
1 passes of 5: 2301967 22197 103675.
Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.6s
Node 0 wrote 0.8 Mb in 0.0 s Agg I/O rate: 1540.0 Mb/s
Done moints_semi at 1.1s
Done maket at 1.1s
Done multipass loop at 1.1s
Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.8s
Node 0 wrote 0.8 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
Done moints_semi at 2.4s
Done maket at 2.4s
Done multipass loop at 2.4s
-------------------------------------------
@ -575,24 +582,36 @@ Node 0 wrote 0.8 Mb in 0.0 s Agg I/O rate: 1540.0 Mb/s
Total MP2 energy -128.869728102947
-------------------------------------------
---------------------------------------------------
Spin Component Scaled (SCS) MP2
Same spin pairs -0.080583778091
Same spin scaling factor 0.333333333333
Opposite spin pairs -0.245674665619
Opposite spin scaling fact. 1.200000000000
SCS-MP2 correlation energy -0.321670858106
Total SCS-MP2 energy -128.865140517343
---------------------------------------------------
-----------------------
Performance information
-----------------------
Timer overhead = 4.00D-07 seconds/call
Timer overhead = 5.00D-07 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
mp2: moin 1 1 1 0.46 0.47 0.48 0.49 0.49 0.49 0.49 0.0 0.0 0.0
mp2: make 1 1 1 1.20E-2 1.40E-2 1.50E-2 1.65E-2 1.65E-2 1.65E-2 1.65E-2 0.0 0.0 0.0
mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0.64 0.0 0.0 0.0
mp2: moin 1 1 1 0.43 0.46 0.48 0.57 0.57 0.57 0.57 0.0 0.0 0.0
mp2: make 1 1 1 9.00E-3 1.07E-2 1.20E-2 1.55E-2 1.55E-2 1.56E-2 1.56E-2 0.0 0.0 0.0
mp2: tota 1 1 1 0.53 0.57 0.63 0.74 0.74 0.74 0.74 0.0 0.0 0.0
The average no. of pstat calls per process was 3.00D+00
with a timing overhead of 1.20D-06s
with a timing overhead of 1.50D-06s
Task times cpu: 1.0s wall: 1.1s
Task times cpu: 1.0s wall: 1.4s
NWChem Input Module
@ -611,8 +630,8 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
use symmetry = F
symmetry adapt = F
@ -636,7 +655,7 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0
Block length: 32
Active occupied range: 1 - 5
Active virtual range: 6 - 55
MO coefficients read from: /home/d3y133/nwchem-relea
MO coefficients read from: /home/d3y133/nwchem-dev/n
Operator matrices in core: 15
AO passes required: 1
Use AO Integral blocking
@ -652,7 +671,7 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0
-------------------------------------------
Total MP2 time: 0.48
Total MP2 time: 0.49
Task times cpu: 0.5s wall: 0.5s
@ -661,8 +680,8 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0
-------------------
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../src/basis/libraries/>
Basis "cc-pVQZ-RI" -> "" (spherical)
-----
@ -751,8 +770,8 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs
use symmetry = F
symmetry adapt = F
@ -775,7 +794,7 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0
SCF Reference Information:
File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs'
File: '/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Ne_scf-mp2_cc-vqz.movecs'
Title: ''
Size (AOxMO): 55 x 55
Total Occ: 10.00
@ -794,12 +813,12 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0
Type of storage for MO integrals 'EAF library'
Transformation block size 5, requiring 1 integral passes.
XForm_3cInts: Completed 1: 5 pass. @Tue Oct 26 20:11:53 2010
XForm_3cInts: Completed 1: 5 pass. @Tue Sep 10 19:37:33 2013
Energy evaluation using block sizes 5 5
RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Tue Oct 26 20:11:53 2010
RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Tue Oct 26 20:11:53 2010
RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Tue Oct 26 20:11:53 2010
RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Tue Oct 26 20:11:53 2010
RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Tue Sep 10 19:37:33 2013
RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Tue Sep 10 19:37:33 2013
RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Tue Sep 10 19:37:33 2013
RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Tue Sep 10 19:37:33 2013
-------------------------------------------
@ -812,31 +831,31 @@ mp2: tota 1 1 1 0.60 0.62 0.64 0.64 0.64 0.64 0
Performance information
-----------------------
Timer overhead = 3.00D-07 seconds/call
Timer overhead = 4.00D-07 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
Overall 1 1 1 0.20 0.21 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0
3c integr 1 1 1 7.20E-2 7.77E-2 8.20E-2 8.29E-2 8.29E-2 8.29E-2 8.29E-2 0.0 0.0 0.0
Energy 1 1 1 4.00E-3 4.00E-3 4.00E-3 3.84E-3 3.84E-3 3.84E-3 3.84E-3 0.0 0.0 0.0
3c integr 1 1 1 4.40E-2 5.82E-2 7.80E-2 4.41E-2 5.89E-2 7.93E-2 7.93E-2 0.0 0.0 0.0
First 2/3 3 3 3 0.0 7.50E-4 1.00E-3 5.89E-4 9.64E-4 1.14E-3 3.80E-4 0.0 0.0 0.0
Final 1/3 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.63E-3 1.63E-3 1.64E-3 1.64E-3 0.0 0.0 0.0
Write 3c 1 1 1 0.0 0.0 0.0 1.69E-4 2.31E-4 2.62E-4 2.62E-4 0.0 0.0 0.0
Read 3c i 1 1 1 0.0 0.0 0.0 5.79E-5 8.55E-5 9.89E-5 9.89E-5 0.0 0.0 0.0
Fitting b 1 1 1 1.30E-2 1.45E-2 1.50E-2 1.66E-2 1.66E-2 1.66E-2 1.66E-2 0.0 0.0 0.0
Schwarz i 1 1 1 2.30E-2 3.27E-2 4.00E-2 4.06E-2 4.07E-2 4.08E-2 4.08E-2 0.0 0.0 0.0
Form 4ci 1 1 1 2.00E-3 2.00E-3 2.00E-3 2.28E-3 2.28E-3 2.28E-3 2.28E-3 0.0 0.0 0.0
Form A & 1 1 1 9.99E-4 1.00E-3 1.00E-3 2.83E-4 2.83E-4 2.84E-4 2.84E-4 0.0 0.0 0.0
Denominat 1 1 1 0.0 0.0 0.0 1.45E-4 1.46E-4 1.47E-4 1.47E-4 0.0 0.0 0.0
Pair Ener 1 1 1 0.0 0.0 0.0 1.79E-5 1.05E-4 1.68E-4 1.68E-4 0.0 0.0 0.0
Overall 1 1 1 0.15 0.17 0.20 0.29 0.29 0.29 0.29 0.0 0.0 0.0
3c integr 1 1 1 5.70E-2 6.92E-2 9.20E-2 9.89E-2 9.89E-2 9.90E-2 9.90E-2 0.0 0.0 0.0
Energy 1 1 1 2.00E-3 3.50E-3 8.00E-3 1.97E-2 1.97E-2 1.97E-2 1.97E-2 0.0 0.0 0.0
3c integr 1 1 1 5.30E-2 6.67E-2 9.10E-2 5.22E-2 6.73E-2 9.26E-2 9.26E-2 0.0 0.0 0.0
First 2/3 3 3 3 1.00E-3 1.25E-3 2.00E-3 5.93E-4 9.48E-4 1.11E-3 3.69E-4 0.0 0.0 0.0
Final 1/3 1 1 1 0.0 7.50E-4 3.00E-3 3.65E-3 3.66E-3 3.68E-3 3.68E-3 0.0 0.0 0.0
Write 3c 1 1 1 0.0 0.0 0.0 1.43E-4 1.96E-4 2.21E-4 2.21E-4 0.0 0.0 0.0
Read 3c i 1 1 1 0.0 0.0 0.0 2.81E-5 3.53E-5 3.81E-5 3.81E-5 0.0 0.0 0.0
Fitting b 1 1 1 1.20E-2 1.25E-2 1.30E-2 2.79E-2 2.79E-2 2.79E-2 2.79E-2 0.0 0.0 0.0
Schwarz i 1 1 1 0.0 1.07E-2 4.30E-2 4.35E-2 4.36E-2 4.37E-2 4.37E-2 0.0 0.0 0.0
Form 4ci 1 1 1 0.0 1.25E-3 5.00E-3 6.47E-3 6.47E-3 6.48E-3 6.48E-3 0.0 0.0 0.0
Form A & 1 1 1 0.0 1.50E-3 2.00E-3 8.30E-3 8.30E-3 8.30E-3 8.30E-3 0.0 0.0 0.0
Denominat 1 1 1 0.0 2.50E-4 1.00E-3 1.46E-4 1.63E-4 2.09E-4 2.09E-4 0.0 0.0 0.0
Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 1.54E-3 1.56E-3 1.60E-3 1.60E-3 0.0 0.0 0.0
The average no. of pstat calls per process was 1.60D+01
with a timing overhead of 4.80D-06s
with a timing overhead of 6.40D-06s
Task times cpu: 0.2s wall: 0.2s
Task times cpu: 0.2s wall: 0.3s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -847,11 +866,11 @@ Pair Ener 1 1 1 0.0 0.0 0.0 1.79E-5 1.05E-4 1.68E-4 1
------------------------------
create destroy get put acc scatter gather read&inc
calls: 110 110 7424 4242 7737 0 0 148
number of processes/call 1.07e+00 1.15e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 3.23e+06 1.80e+06 1.60e+06 0.00e+00 0.00e+00 1.18e+03
bytes remote: 1.32e+06 7.82e+05 9.88e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1585328 bytes
calls: 110 110 7511 4311 8084 6 0 153
number of processes/call 1.08e+00 1.16e+00 1.01e+00 1.33e+00 0.00e+00
bytes total: 3.50e+06 1.86e+06 2.83e+06 7.50e+04 0.00e+00 1.22e+03
bytes remote: 1.54e+06 6.58e+05 1.84e+06 -1.00e+04 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 318072 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -862,10 +881,9 @@ MA usage statistics:
current number of blocks 0 0
maximum number of blocks 23 22
current total bytes 0 0
maximum total bytes 5786896 49076872
maximum total K-bytes 5787 49077
maximum total bytes 5786896 49077080
maximum total K-bytes 5787 49078
maximum total M-bytes 6 50
#avail 536870912.000000
NWChem Input Module
@ -890,18 +908,25 @@ MA usage statistics:
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, 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, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
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,
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, 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. H. van Lenthe, A. Wong, Z. Zhang.
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long,
B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong,
Z.Zhang.
Total times cpu: 1.7s wall: 1.9s
Total times cpu: 1.8s wall: 3.3s
#avail 536870912.000000
#avail 536870912.000000
#avail 536870912.000000
#avail 536870912.000000

327
QA/tests/auh2o/auh2o.out
View file

@ -1,3 +1,4 @@
All connections between all procs tested: SUCCESS
argument 1 = auh2o.nw
@ -43,7 +44,7 @@ task mp2 # Perform a single point MP2
Northwest Computational Chemistry Package (NWChem) 6.0
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
@ -51,7 +52,7 @@ task mp2 # Perform a single point MP2
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Copyright (c) 1994-2013
Pacific Northwest National Laboratory
Battelle Memorial Institute
@ -76,29 +77,31 @@ task mp2 # Perform a single point MP2
Job information
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:20:59 2010
hostname = arcen
program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem
date = Tue Sep 10 14:39:36 2013
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = auh2o.nw
prefix = Au+(H2O)2.
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Au+(H2O)2.db
status = startup
nproc = 4
time left = -1s
compiled = Tue_Sep_10_14:29:07_2013
source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10
nwchem branch = Development
nwchem revision = 24566
ga revision = 10418
input = auh2o.nw
prefix = Au+(H2O)2.
data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Au+(H2O)2.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 16384001 doubles = 125.0 Mbytes
stack = 16384001 doubles = 125.0 Mbytes
global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
total = 65536002 doubles = 500.0 Mbytes
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
@ -106,8 +109,8 @@ task mp2 # Perform a single point MP2
Directory information
---------------------
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir
0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir
@ -257,8 +260,8 @@ task mp2 # Perform a single point MP2
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../src/basis/libraries/>
**** WARNING Zero Coefficient **** on atom " Au"
@ -341,8 +344,8 @@ task mp2 # Perform a single point MP2
O 6-31g 5 9 3s2p
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
library name resolved from: environment
library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../src/basis/libraries/>
ECP "ecp basis" -> "" (spherical)
-----
@ -396,7 +399,7 @@ task mp2 # Perform a single point MP2
charge = 1.00
wavefunction = RHF
input vectors = atomic
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Au+(H2O)2.movecs
output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Au+(H2O)2.movecs
use symmetry = T
symmetry adapt = T
@ -417,24 +420,24 @@ task mp2 # Perform a single point MP2
b 23
Forming initial guess at 0.1s
Forming initial guess at 1.1s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -268.11660703
Sum of atomic energies: -310.11795317
Renormalizing density from 39.00 to 38
Non-variational initial energy
------------------------------
Total energy = -249.706158
1-e energy = -583.320362
2-e energy = 208.720348
HOMO = -1.439826
LUMO = -1.396047
Total energy = -283.136277
1-e energy = -674.798283
2-e energy = 266.768149
HOMO = -0.779413
LUMO = -0.432040
Symmetry analysis of molecular orbitals - initial
@ -447,14 +450,14 @@ task mp2 # Perform a single point MP2
Orbital symmetries:
1 a 2 b 3 a 4 b 5 a
6 b 7 a 8 b 9 a 10 a
11 b 12 a 13 b 14 a 15 b
16 a 17 b 18 a 19 b 20 a
21 a 22 b 23 b 24 a 25 b
26 b 27 a 28 a 29 a
6 b 7 a 8 b 9 a 10 b
11 a 12 b 13 a 14 b 15 a
16 b 17 a 18 b 19 a 20 a
21 b 22 a 23 b 24 a 25 a
26 b 27 b 28 a 29 b
Starting SCF solution at 0.2s
Starting SCF solution at 1.3s
@ -467,13 +470,13 @@ task mp2 # Perform a single point MP2
----------------------------------------------
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Au+(H2O)2.aoints.0
Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/Au+(H2O)2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 5 Max. records in file = 20851
Max. records in memory = 5 Max. records in file = 7798
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.821D+04 #integrals = 2.431D+05 #direct = 0.0% #cached =100.0%
#quartets = 2.821D+04 #integrals = 2.405D+05 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
@ -481,23 +484,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -282.3004291602 6.35D+00 2.88D+00 0.3
2 -285.7346887903 3.35D+00 1.62D+00 0.3
3 -286.0224613598 2.40D+00 1.42D+00 0.3
4 -286.2820724451 5.67D-01 2.03D-01 0.3
5 -286.3111730400 3.14D-01 1.88D-01 0.3
6 -286.3156769057 5.13D-02 2.09D-02 0.3
7 -286.3161818066 2.76D-03 1.13D-03 0.4
8 -286.3161840148 6.14D-06 1.91D-06 0.4
9 -286.3161840148 9.65D-08 3.26D-08 0.4
1 -286.0971995849 1.83D+00 4.69D-01 0.3
2 -286.3040194726 3.26D-01 1.11D-01 0.3
3 -286.3149010145 1.18D-01 2.82D-02 0.3
4 -286.3161694816 8.10D-03 2.18D-03 0.3
5 -286.3161840147 2.53D-05 6.87D-06 0.4
6 -286.3161840148 9.74D-08 2.08D-08 0.4
Final RHF results
------------------
Total SCF energy = -286.316184014786
One-electron energy = -688.128036912047
Two-electron energy = 276.917996332190
Total SCF energy = -286.316184014787
One-electron energy = -688.128036787217
Two-electron energy = 276.917996207359
Nuclear repulsion energy = 124.893856565071
Time for solution = 0.3s
@ -558,35 +558,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0
-------------------------------------
Vector 9 Occ=2.000000D+00 E=-9.761670D-01 Symmetry=b
MO Center= -2.9D-17, 2.6D-15, -6.1D-02, r^2= 5.4D+00
MO Center= -6.0D-15, -3.2D-13, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.304781 2 O pz 36 -0.304781 3 O pz
34 -0.208142 3 O px 25 -0.208142 2 O px
25 -0.208142 2 O px 34 -0.208142 3 O px
31 0.181368 2 O pz 40 -0.181368 3 O pz
43 0.168638 5 H s 41 -0.168638 4 H s
41 -0.168638 4 H s 43 0.168638 5 H s
45 0.166832 6 H s 47 -0.166832 7 H s
Vector 10 Occ=2.000000D+00 E=-9.743670D-01 Symmetry=a
MO Center= -1.1D-13, 1.3D-13, -6.1D-02, r^2= 5.4D+00
MO Center= -1.6D-14, 3.3D-13, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.297591 3 O pz 27 0.297591 2 O pz
34 0.221342 3 O px 25 -0.221342 2 O px
40 0.177367 3 O pz 31 0.177367 2 O pz
27 0.297591 2 O pz 36 0.297591 3 O pz
25 -0.221342 2 O px 34 0.221342 3 O px
31 0.177367 2 O pz 40 0.177367 3 O pz
45 0.170128 6 H s 47 0.170128 7 H s
41 -0.168031 4 H s 43 -0.168031 5 H s
Vector 11 Occ=2.000000D+00 E=-9.182115D-01 Symmetry=a
MO Center= 4.6D-15, -1.7D-14, 3.0D-03, r^2= 3.9D+00
MO Center= 2.2D-15, -4.4D-14, 3.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.344197 3 O py 26 -0.344197 2 O py
17 -0.272638 1 Au d 2 30 -0.250308 2 O py
39 0.250308 3 O py 15 -0.156849 1 Au d 0
26 0.344197 2 O py 35 -0.344197 3 O py
17 0.272638 1 Au d 2 30 0.250308 2 O py
39 -0.250308 3 O py 15 0.156849 1 Au d 0
Vector 12 Occ=2.000000D+00 E=-8.550244D-01 Symmetry=b
MO Center= 5.1D-15, 2.2D-14, 4.8D-02, r^2= 4.5D+00
MO Center= 2.1D-15, -3.7D-15, 4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.316171 2 O py 35 0.316171 3 O py
@ -595,112 +595,112 @@ File balance: exchanges= 0 moved= 0 time= 0.0
28 -0.157263 2 O s 37 0.157263 3 O s
Vector 13 Occ=2.000000D+00 E=-8.044526D-01 Symmetry=a
MO Center= 1.4D-14, 6.4D-14, 4.7D-02, r^2= 4.3D+00
MO Center= 6.9D-15, 1.1D-15, 4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.298475 2 O px 34 -0.298475 3 O px
13 0.298039 1 Au d -2 36 0.237726 3 O pz
27 0.237726 2 O pz 38 -0.221275 3 O px
29 0.221275 2 O px 40 0.174999 3 O pz
31 0.174999 2 O pz
13 0.298039 1 Au d -2 25 0.298475 2 O px
34 -0.298475 3 O px 27 0.237726 2 O pz
36 0.237726 3 O pz 29 0.221275 2 O px
38 -0.221275 3 O px 31 0.174999 2 O pz
40 0.174999 3 O pz
Vector 14 Occ=2.000000D+00 E=-7.837530D-01 Symmetry=b
MO Center= -1.3D-14, -3.6D-14, -5.1D-03, r^2= 4.5D+00
MO Center= -5.5D-14, 7.9D-14, -5.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.286094 2 O px 34 0.286094 3 O px
35 0.271509 3 O py 26 0.271509 2 O py
14 0.225625 1 Au d -1 30 0.216474 2 O py
39 0.216474 3 O py 29 0.215802 2 O px
38 0.215802 3 O px 36 -0.179068 3 O pz
26 0.271509 2 O py 35 0.271509 3 O py
14 0.225625 1 Au d -1 29 0.215802 2 O px
30 0.216474 2 O py 38 0.215802 3 O px
39 0.216474 3 O py 27 0.179068 2 O pz
Vector 15 Occ=2.000000D+00 E=-6.649548D-01 Symmetry=b
MO Center= 2.6D-15, 1.4D-14, 2.1D-02, r^2= 1.1D+00
MO Center= -2.1D-14, -3.5D-15, 2.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.712907 1 Au d -1 16 0.559996 1 Au d 1
Vector 16 Occ=2.000000D+00 E=-6.637600D-01 Symmetry=a
MO Center= -7.9D-16, 2.9D-16, 4.6D-03, r^2= 8.5D-01
MO Center= 1.0D-13, 2.9D-13, 4.6D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.789803 1 Au d 0 17 -0.462314 1 Au d 2
Vector 17 Occ=2.000000D+00 E=-6.628184D-01 Symmetry=b
MO Center= -9.3D-15, 9.3D-15, 9.1D-04, r^2= 9.8D-01
MO Center= 5.3D-14, -3.2D-14, 9.1D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.736537 1 Au d 1 14 -0.546198 1 Au d -1
Vector 18 Occ=2.000000D+00 E=-6.566101D-01 Symmetry=a
MO Center= 7.9D-15, 1.0D-14, 2.4D-02, r^2= 1.4D+00
MO Center= -1.6D-14, -1.9D-13, 2.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.875296 1 Au d -2 25 -0.162167 2 O px
34 0.162167 3 O px 15 -0.151666 1 Au d 0
Vector 19 Occ=2.000000D+00 E=-5.911129D-01 Symmetry=a
MO Center= -1.0D-14, -9.7D-15, -1.9D-02, r^2= 1.6D+00
MO Center= 6.5D-15, -6.6D-14, -1.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.680989 1 Au d 2 3 0.384526 1 Au s
15 0.384203 1 Au d 0 2 0.231375 1 Au s
Vector 20 Occ=0.000000D+00 E=-9.014866D-02 Symmetry=b
MO Center= 5.9D-15, -4.0D-15, -1.4D-02, r^2= 1.3D+01
MO Center= 1.5D-14, -8.3D-15, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.785536 1 Au py 10 -0.635845 1 Au px
37 0.223864 3 O s 28 -0.223864 2 O s
28 -0.223864 2 O s 37 0.223864 3 O s
Vector 21 Occ=0.000000D+00 E=-8.941501D-02 Symmetry=a
MO Center= 1.7D-14, 1.1D-13, -8.2D-01, r^2= 7.0D+00
MO Center= -3.2D-14, -3.9D-14, -8.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.583866 1 Au pz 3 -0.515524 1 Au s
37 0.389219 3 O s 28 0.389219 2 O s
28 0.389219 2 O s 37 0.389219 3 O s
17 0.292531 1 Au d 2 46 -0.212966 6 H s
48 -0.212966 7 H s 42 -0.200551 4 H s
44 -0.200551 5 H s 2 -0.190076 1 Au s
Vector 22 Occ=0.000000D+00 E=-7.664431D-02 Symmetry=a
MO Center= 1.6D-14, 4.4D-14, 8.0D-01, r^2= 7.9D+00
MO Center= 3.0D-14, -6.2D-14, 8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.687435 1 Au pz 3 0.449174 1 Au s
37 -0.350906 3 O s 28 -0.350906 2 O s
28 -0.350906 2 O s 37 -0.350906 3 O s
17 -0.259850 1 Au d 2 46 0.197733 6 H s
48 0.197733 7 H s 42 0.192609 4 H s
44 0.192609 5 H s 2 0.176733 1 Au s
Vector 23 Occ=0.000000D+00 E=-7.009797D-02 Symmetry=b
MO Center= -4.0D-14, -7.7D-14, -6.0D-02, r^2= 1.2D+01
MO Center= -3.9D-15, -9.8D-16, -6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.729531 1 Au py 10 0.646310 1 Au px
37 0.225929 3 O s 28 -0.225929 2 O s
28 -0.225929 2 O s 37 0.225929 3 O s
7 0.159475 1 Au px
Vector 24 Occ=0.000000D+00 E= 5.213552D-02 Symmetry=a
MO Center= 1.1D-14, -7.2D-14, -2.9D-01, r^2= 8.0D+00
MO Center= -6.0D-15, -8.4D-15, -2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.210330 1 Au pz 12 -0.751212 1 Au pz
42 0.463883 4 H s 44 0.463883 5 H s
3 -0.211833 1 Au s 6 -0.199409 1 Au pz
3 -0.211832 1 Au s 6 -0.199409 1 Au pz
28 -0.159896 2 O s 37 -0.159896 3 O s
Vector 25 Occ=0.000000D+00 E= 5.975317D-02 Symmetry=b
MO Center= 3.8D-14, -2.9D-14, -1.4D-02, r^2= 8.3D+00
MO Center= -4.6D-15, -6.6D-14, -1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.263815 1 Au px 10 -0.817550 1 Au px
48 -0.340246 7 H s 46 0.340246 6 H s
46 0.340246 6 H s 48 -0.340246 7 H s
42 -0.219065 4 H s 44 0.219065 5 H s
4 -0.204488 1 Au px
Vector 26 Occ=0.000000D+00 E= 7.493517D-02 Symmetry=a
MO Center= -3.0D-15, 4.2D-15, 2.0D-01, r^2= 7.8D+00
MO Center= 6.1D-16, -8.1D-15, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.865356 6 H s 48 0.865356 7 H s
@ -710,80 +710,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0
39 0.370682 3 O py 9 -0.280156 1 Au pz
Vector 27 Occ=0.000000D+00 E= 1.019272D-01 Symmetry=b
MO Center= -5.5D-15, -4.7D-14, -5.4D-01, r^2= 1.0D+01
MO Center= 6.6D-15, 4.0D-15, -5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.203838 5 H s 42 -1.203838 4 H s
11 0.686927 1 Au py 37 -0.456682 3 O s
28 0.456682 2 O s 31 -0.453548 2 O pz
40 0.453548 3 O pz 10 0.327258 1 Au px
46 0.326105 6 H s 48 -0.326105 7 H s
42 1.203838 4 H s 44 -1.203838 5 H s
11 -0.686927 1 Au py 28 -0.456682 2 O s
37 0.456682 3 O s 31 0.453548 2 O pz
40 -0.453548 3 O pz 10 -0.327258 1 Au px
7 0.324877 1 Au px 46 -0.326105 6 H s
Vector 28 Occ=0.000000D+00 E= 1.144729D-01 Symmetry=b
MO Center= 4.9D-14, -4.6D-14, 2.1D-01, r^2= 1.2D+01
MO Center= 2.2D-15, 3.1D-15, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.154439 7 H s 46 -1.154439 6 H s
11 1.081646 1 Au py 37 -0.770424 3 O s
28 0.770424 2 O s 8 -0.614348 1 Au py
46 -1.154439 6 H s 48 1.154439 7 H s
11 1.081646 1 Au py 28 0.770424 2 O s
37 -0.770424 3 O s 8 -0.614348 1 Au py
10 -0.402727 1 Au px 29 -0.332258 2 O px
38 -0.332258 3 O px 7 0.287996 1 Au px
Vector 29 Occ=0.000000D+00 E= 1.160144D-01 Symmetry=a
MO Center= -1.8D-15, 3.7D-16, -3.4D-01, r^2= 9.9D+00
MO Center= -1.3D-15, -1.4D-15, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.997416 5 H s 42 0.997416 4 H s
42 0.997416 4 H s 44 0.997416 5 H s
46 -0.784229 6 H s 48 -0.784229 7 H s
12 0.623474 1 Au pz 9 -0.494019 1 Au pz
40 0.463327 3 O pz 31 0.463327 2 O pz
31 0.463327 2 O pz 40 0.463327 3 O pz
29 -0.286051 2 O px 38 0.286051 3 O px
Vector 30 Occ=0.000000D+00 E= 2.198113D-01 Symmetry=b
MO Center= 5.0D-15, -2.1D-14, -3.4D-02, r^2= 5.4D+00
MO Center= -1.4D-14, 2.2D-15, -3.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.973913 1 Au py 48 0.551102 7 H s
46 -0.551102 6 H s 30 0.511778 2 O py
39 0.511778 3 O py 44 0.491464 5 H s
42 -0.491464 4 H s 26 0.184836 2 O py
8 1.973913 1 Au py 46 -0.551102 6 H s
48 0.551102 7 H s 30 0.511778 2 O py
39 0.511778 3 O py 42 -0.491464 4 H s
44 0.491464 5 H s 26 0.184836 2 O py
35 0.184836 3 O py 28 -0.162017 2 O s
Vector 31 Occ=0.000000D+00 E= 3.369610D-01 Symmetry=b
MO Center= -1.0D-14, -2.5D-14, 5.1D-02, r^2= 3.7D+00
MO Center= -5.7D-14, 1.5D-14, 5.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.074226 1 Au d 1 16 -0.575008 1 Au d 1
48 0.216006 7 H s 46 -0.216006 6 H s
46 -0.216006 6 H s 48 0.216006 7 H s
Vector 32 Occ=0.000000D+00 E= 3.399435D-01 Symmetry=a
MO Center= -1.6D-15, 4.9D-15, 1.2D-02, r^2= 3.7D+00
MO Center= -4.1D-14, 3.8D-15, 1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.960879 1 Au d 0 15 -0.506662 1 Au d 0
22 -0.505710 1 Au d 2 17 0.279462 1 Au d 2
44 -0.194237 5 H s 42 -0.194237 4 H s
42 -0.194237 4 H s 44 -0.194237 5 H s
46 0.157482 6 H s 48 0.157482 7 H s
Vector 33 Occ=0.000000D+00 E= 3.793633D-01 Symmetry=b
MO Center= 2.4D-14, 1.2D-14, 3.4D-02, r^2= 3.7D+00
MO Center= -1.1D-14, 3.2D-13, 3.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.191349 1 Au d -1 14 -0.576391 1 Au d -1
Vector 34 Occ=0.000000D+00 E= 3.840890D-01 Symmetry=a
MO Center= 1.3D-14, 8.7D-15, 8.8D-03, r^2= 3.7D+00
MO Center= 5.4D-14, -2.2D-13, 8.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.208056 1 Au d -2 13 -0.574338 1 Au d -2
Vector 35 Occ=0.000000D+00 E= 6.198679D-01 Symmetry=a
MO Center= -5.0D-14, 2.7D-13, 6.7D-02, r^2= 4.0D+00
MO Center= -5.1D-15, -1.0D-14, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 2.137415 1 Au d 2 3 -1.364555 1 Au s
20 1.199490 1 Au d 0 37 0.884314 3 O s
28 0.884314 2 O s 30 -0.764175 2 O py
20 1.199490 1 Au d 0 28 0.884314 2 O s
37 0.884314 3 O s 30 -0.764175 2 O py
39 0.764175 3 O py 2 -0.433522 1 Au s
42 0.426968 4 H s 44 0.426968 5 H s
@ -855,26 +855,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0
GA uses MA = F GA memory limited = T
Available:
local mem= 3.28D+07
global mem= 3.28D+07
local disk= 1.44D+09
1 passes of 17: 353937 13746 157539.
local mem= 1.15D+07
global mem= 2.62D+07
local disk= 1.09D+07
1 passes of 17: 374537 13746 157539.
Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.6s
Node 0 wrote 1.2 Mb in 0.0 s Agg I/O rate: 3092.3 Mb/s
Done moints_semi at 1.1s
Done maket at 1.1s
Done multipass loop at 1.1s
Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.0s
Node 0 wrote 1.2 Mb in 0.0 s Agg I/O rate: 2682.3 Mb/s
Done moints_semi at 2.5s
Done maket at 2.5s
Done multipass loop at 2.5s
-------------------------------------------
SCF energy -286.316184014786
Correlation energy -0.325513508317
Singlet pairs -0.200377324403
Triplet pairs -0.125136183914
Total MP2 energy -286.641697523103
SCF energy -286.316184014787
Correlation energy -0.325513508281
Singlet pairs -0.200377324669
Triplet pairs -0.125136183612
Total MP2 energy -286.641697523068
-------------------------------------------
---------------------------------------------------
Spin Component Scaled (SCS) MP2
Same spin pairs -0.083424122408
Same spin scaling factor 0.333333333333
Opposite spin pairs -0.242089385873
Opposite spin scaling fact. 1.200000000000
SCS-MP2 correlation energy -0.318315303850
Total SCS-MP2 energy -286.634499318637
---------------------------------------------------
-----------------------
Performance information
-----------------------
@ -884,15 +896,15 @@ Node 0 wrote 1.2 Mb in 0.0 s Agg I/O rate: 3092.3 Mb/s
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
mp2: moin 1 1 1 0.44 0.44 0.44 0.45 0.45 0.45 0.45 0.0 0.0 0.0
mp2: make 1 1 1 2.20E-2 2.87E-2 3.40E-2 3.61E-2 3.61E-2 3.61E-2 3.61E-2 0.0 0.0 0.0
mp2: tota 1 1 1 0.51 0.51 0.52 0.57 0.57 0.57 0.57 0.0 0.0 0.0
mp2: moin 1 1 1 0.44 0.45 0.46 0.49 0.49 0.49 0.49 0.0 0.0 0.0
mp2: make 1 1 1 2.10E-2 2.30E-2 2.60E-2 2.98E-2 2.98E-2 2.99E-2 2.99E-2 0.0 0.0 0.0
mp2: tota 1 1 1 0.49 0.50 0.51 0.57 0.57 0.57 0.57 0.0 0.0 0.0
The average no. of pstat calls per process was 3.00D+00
with a timing overhead of 1.20D-06s
Task times cpu: 0.9s wall: 1.1s
Task times cpu: 0.9s wall: 1.4s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -903,11 +915,11 @@ mp2: tota 1 1 1 0.51 0.51 0.52 0.57 0.57 0.57 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 580 580 1.31e+04 7309 1.23e+04 0 0 645
number of processes/call 1.10e+00 1.65e+00 1.02e+00 0.00e+00 0.00e+00
bytes total: 8.54e+06 3.99e+06 1.93e+06 0.00e+00 0.00e+00 5.16e+03
bytes remote: 3.29e+06 1.35e+06 9.05e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1097224 bytes
calls: 476 476 1.21e+04 7053 1.09e+04 0 0 528
number of processes/call 1.15e+00 1.65e+00 1.03e+00 0.00e+00 0.00e+00
bytes total: 6.88e+06 4.01e+06 2.36e+06 0.00e+00 0.00e+00 4.22e+03
bytes remote: 2.91e+06 1.18e+06 1.12e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 118024 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -945,18 +957,21 @@ MA usage statistics:
AUTHORS & CONTRIBUTORS
----------------------
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, 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, K. Glaesemann, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
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,
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, 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. H. van Lenthe, A. Wong, Z. Zhang.
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long,
B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong,
Z.Zhang.
Total times cpu: 0.9s wall: 1.1s
Total times cpu: 0.9s wall: 2.5s

1448
QA/tests/oniom1/oniom1.out
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