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QA refresh after commit f0a18b78d3 and 470fab6ef0

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QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.out
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QA/tests/h2o-campbe0/h2o-campbe0.out
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QA/tests/h2o-response/h2o-response.nw
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@ -1,7 +1,7 @@
echo
start h2o-response
memory global 40 mb stack 23 mb heap 5 mb
#memory global 40 mb stack 23 mb heap 5 mb
geometry units au
O 0 0 0

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QA/tests/h2o-response/h2o-response.out
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@ -1,12 +1,13 @@
argument 1 = h2o-response.nw
argument 1 = /home/edo/park/nwchem.last/QA/tests/h2o-response/h2o-response.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
echo
start h2o-response
memory global 40 mb stack 23 mb heap 5 mb
#memory global 40 mb stack 23 mb heap 5 mb
geometry units au
O 0 0 0
@ -40,26 +41,26 @@ task dft property
Northwest Computational Chemistry Package (NWChem) 6.6
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Copyright (c) 1994-2018
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
@ -75,20 +76,21 @@ task dft property
Job information
---------------
hostname = ja10clone3
program = /home/jochena/nwchem/nwchem-svn/bin/LINUX64/nwchem
date = Sun Aug 20 15:36:12 2017
hostname = lagrange
program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem
date = Mon Mar 18 17:06:26 2019
compiled = Sun_Aug_20_15:16:07_2017
source = /home/jochena/nwchem/nwchem-svn
compiled = Mon_Mar_18_16:43:08_2019
source = /home/edo/park/nwchem.last
nwchem branch = Development
nwchem revision = 28284
ga revision = 10752
input = h2o-response.nw
nwchem revision = nwchem_on_git-750-g29617e4
ga revision = 5.7.0
use scalapack = F
input = /home/edo/park/nwchem.last/QA/tests/h2o-response/h2o-response.nw
prefix = h2o-response.
data base = ./h2o-response.db
status = startup
nproc = 2
nproc = 1
time left = -1s
@ -96,51 +98,53 @@ task dft property
Memory information
------------------
heap = 655358 doubles = 5.0 Mbytes
stack = 3014651 doubles = 23.0 Mbytes
global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack)
total = 8912889 doubles = 68.0 Mbytes
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
C2V symmetry detected
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 0.00000000 0.22140000
2 H 1.0000 -1.43000000 0.00000000 -0.88560000
3 H 1.0000 1.43000000 0.00000000 -0.88560000
Atomic Mass
-----------
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 9.1971984402
@ -149,33 +153,33 @@ task dft property
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Symmetry information
--------------------
Group name C2v
Group number 16
Group order 4
No. of unique centers 2
Symmetry unique atoms
1 2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.95697
2 Stretch 1 3 0.95697
3 Bend 2 1 3 104.51124
XYZ format geometry
-------------------
3
@ -183,7 +187,7 @@ task dft property
O 0.00000000 0.00000000 0.11715984
H -0.75672347 0.00000000 -0.46863937
H 0.75672347 0.00000000 -0.46863937
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -209,9 +213,10 @@ task dft property
library name resolved from: environment
library file name is: </home/jochena/nwchem/nwchem-svn/src/basis/libraries/>
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
but file does not exist !
using compiled in library
Basis "ao basis" -> "" (cartesian)
-----
O (Oxygen)
@ -224,21 +229,21 @@ task dft property
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 D 8.00000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
@ -246,9 +251,9 @@ task dft property
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
@ -261,13 +266,13 @@ task dft property
NWChem Property Module
----------------------
NWChem DFT Module
-----------------
Summary of "ao basis" -> "ao basis" (cartesian)
@ -279,7 +284,7 @@ task dft property
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
@ -297,7 +302,7 @@ task dft property
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
@ -306,7 +311,7 @@ task dft property
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
@ -319,7 +324,7 @@ task dft property
Grid pruning is: on
Number of quadrature shells: 139
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
@ -334,7 +339,7 @@ task dft property
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
@ -343,12 +348,12 @@ task dft property
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.75081731
Non-variational initial energy
------------------------------
@ -357,83 +362,70 @@ task dft property
2-e energy = 36.620616
HOMO = -0.470482
LUMO = 0.114886
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
#quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0%
Integral file = ./h2o-response.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 373653
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Time after variat. SCF: 0.2
Time prior to 1st pass: 0.2
Grid_pts file = ./h2o-response.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 12 Max. recs in file = 1992659
Max. records in memory = 23 Max. recs in file = *********
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.38 375190
Stack Space remaining (MW): 3.01 3014420
Heap Space remaining (MW): 6.53 6531464
Stack Space remaining (MW): 13.11 13106964
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -76.3720025381 -8.56D+01 4.04D-02 3.79D-01 0.1
d= 0,ls=0.0,diis 2 -76.3684718049 3.53D-03 1.97D-02 4.52D-01 0.2
d= 0,ls=0.0,diis 3 -76.4076771162 -3.92D-02 2.62D-03 1.17D-02 0.2
d= 0,ls=0.0,diis 4 -76.4086904965 -1.01D-03 2.34D-04 7.17D-05 0.2
d= 0,ls=0.0,diis 5 -76.4086975032 -7.01D-06 1.00D-05 4.20D-08 0.2
Resetting Diis
d= 0,ls=0.0,diis 6 -76.4086975088 -5.58D-09 1.76D-06 1.10D-09 0.3
d= 0,ls=0.0,diis 1 -76.3720025440 -8.56D+01 4.04D-02 3.79D-01 0.4
d= 0,ls=0.0,diis 2 -76.3684718700 3.53D-03 1.97D-02 4.52D-01 0.6
d= 0,ls=0.0,diis 3 -76.4076771270 -3.92D-02 2.62D-03 1.17D-02 0.7
d= 0,ls=0.0,diis 4 -76.4086905013 -1.01D-03 2.34D-04 7.17D-05 0.9
d= 0,ls=0.0,diis 5 -76.4086975080 -7.01D-06 1.00D-05 4.20D-08 1.1
d= 0,ls=0.0,diis 6 -76.4086975136 -5.58D-09 1.76D-06 1.10D-09 1.2
Total DFT energy = -76.408697508795
One electron energy = -123.133673447252
Coulomb energy = 46.882414816658
Exchange-Corr. energy = -9.354637318399
Total DFT energy = -76.408697513625
One electron energy = -123.133673438789
Coulomb energy = 46.882414806713
Exchange-Corr. energy = -9.354637321747
Nuclear repulsion energy = 9.197198440198
Numeric. integr. density = 10.000001176915
Numeric. integr. density = 10.000001202367
Total iterative time = 1.0s
Total iterative time = 0.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.913569D+01
MO Center= -1.5D-15, -3.2D-13, 1.2D-01, r^2= 1.5D-02
MO Center= -1.1D-14, 1.2D-15, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.992846 1 O s 2 0.026236 1 O s
Vector 2 Occ=2.000000D+00 E=-1.002246D+00
MO Center= 1.2D-10, -1.3D-10, -9.1D-02, r^2= 5.0D-01
MO Center= -7.0D-11, -1.6D-12, -9.1D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.468951 1 O s 6 0.434595 1 O s
1 -0.209264 1 O s 16 0.141555 2 H s
18 0.141555 3 H s 5 -0.129238 1 O pz
9 -0.059506 1 O pz
Vector 3 Occ=2.000000D+00 E=-5.230559D-01
MO Center= -4.2D-10, -2.0D-11, -1.1D-01, r^2= 7.8D-01
MO Center= 1.0D-10, -3.3D-13, -1.1D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.518746 1 O px 7 0.267073 1 O px
16 -0.238857 2 H s 18 0.238857 3 H s
17 -0.138556 2 H s 19 0.138556 3 H s
12 -0.071416 1 O dxz
Vector 4 Occ=2.000000D+00 E=-3.712455D-01
MO Center= -5.4D-10, -1.7D-09, 2.0D-01, r^2= 6.9D-01
MO Center= -1.4D-12, -1.6D-12, 2.0D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.554247 1 O pz 6 0.409767 1 O s
@ -441,16 +433,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0
16 -0.141818 2 H s 18 -0.141818 3 H s
17 -0.110700 2 H s 19 -0.110700 3 H s
1 -0.087785 1 O s 15 -0.052698 1 O dzz
Vector 5 Occ=2.000000D+00 E=-2.917579D-01
MO Center= 1.7D-11, 1.5D-09, 9.6D-02, r^2= 6.0D-01
MO Center= -7.2D-13, 2.7D-12, 9.6D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.644212 1 O py 8 0.506427 1 O py
14 -0.062083 1 O dyz
Vector 6 Occ=0.000000D+00 E= 6.595808D-02
MO Center= 1.1D-08, 1.6D-09, -6.2D-01, r^2= 2.4D+00
Vector 6 Occ=0.000000D+00 E= 6.595807D-02
MO Center= -2.6D-11, 2.6D-13, -6.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.285922 1 O s 17 -0.981823 2 H s
@ -458,44 +450,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0
5 -0.273579 1 O pz 2 0.118723 1 O s
1 -0.101556 1 O s 16 -0.093312 2 H s
18 -0.093312 3 H s 13 -0.059224 1 O dyy
Vector 7 Occ=0.000000D+00 E= 1.525120D-01
MO Center= -1.1D-08, -2.1D-12, -5.7D-01, r^2= 2.5D+00
MO Center= -3.3D-11, -3.1D-14, -5.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.302542 2 H s 19 -1.302542 3 H s
7 0.766984 1 O px 3 0.409200 1 O px
16 0.102079 2 H s 18 -0.102079 3 H s
12 -0.033350 1 O dxz
Vector 8 Occ=0.000000D+00 E= 7.810388D-01
MO Center= 1.3D-08, -7.7D-13, -1.3D-01, r^2= 1.6D+00
MO Center= 2.3D-10, 1.4D-13, -1.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.842166 2 H s 18 -0.842166 3 H s
17 -0.615353 2 H s 19 0.615354 3 H s
17 -0.615354 2 H s 19 0.615354 3 H s
7 0.479617 1 O px 12 0.341739 1 O dxz
3 0.166943 1 O px
Vector 9 Occ=0.000000D+00 E= 8.699788D-01
MO Center= -1.9D-08, 7.3D-08, -9.8D-02, r^2= 1.3D+00
MO Center= -1.7D-10, -5.9D-12, -9.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.765777 1 O pz 16 0.658904 2 H s
18 0.658904 3 H s 17 -0.496485 2 H s
5 0.765777 1 O pz 16 0.658905 2 H s
18 0.658905 3 H s 17 -0.496485 2 H s
19 -0.496485 3 H s 9 -0.461904 1 O pz
10 0.176825 1 O dxx 13 -0.086247 1 O dyy
2 -0.046750 1 O s 6 -0.038463 1 O s
Vector 10 Occ=0.000000D+00 E= 8.909123D-01
MO Center= 9.6D-12, 9.5D-08, 1.1D-01, r^2= 1.1D+00
MO Center= -2.8D-13, -7.6D-12, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 -1.038439 1 O py 4 0.959677 1 O py
14 0.027987 1 O dyz
Vector 11 Occ=0.000000D+00 E= 8.958849D-01
MO Center= 1.6D-08, -1.7D-07, 2.1D-01, r^2= 1.5D+00
MO Center= -2.3D-11, 1.2D-11, 2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.340083 1 O s 2 -0.820134 1 O s
@ -503,17 +495,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0
18 0.550576 3 H s 5 -0.485207 1 O pz
17 -0.413356 2 H s 19 -0.413356 3 H s
13 -0.332147 1 O dyy 15 -0.269920 1 O dzz
Vector 12 Occ=0.000000D+00 E= 1.069428D+00
MO Center= -1.5D-08, 6.9D-12, 8.7D-02, r^2= 1.5D+00
MO Center= -4.3D-11, -3.6D-14, 8.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.637701 1 O px 3 -0.993311 1 O px
17 0.955101 2 H s 19 -0.955101 3 H s
16 -0.030532 2 H s 18 0.030532 3 H s
Vector 13 Occ=0.000000D+00 E= 1.192265D+00
MO Center= 5.6D-09, 1.6D-09, -3.7D-01, r^2= 1.4D+00
MO Center= 4.4D-11, 1.6D-12, -3.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.663311 1 O s 2 -1.480311 1 O s
@ -521,9 +513,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0
19 -0.801199 3 H s 10 -0.658913 1 O dxx
5 0.392608 1 O pz 15 -0.392474 1 O dzz
16 -0.334895 2 H s 18 -0.334895 3 H s
Vector 14 Occ=0.000000D+00 E= 1.729016D+00
MO Center= 1.5D-11, 3.6D-11, 1.7D-01, r^2= 6.2D-01
MO Center= 5.1D-13, 1.3D-14, 1.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.009735 1 O dzz 10 -0.580882 1 O dxx
@ -531,21 +523,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0
9 0.145988 1 O pz 2 0.091979 1 O s
16 0.085485 2 H s 18 0.085485 3 H s
17 0.044062 2 H s 19 0.044062 3 H s
Vector 15 Occ=0.000000D+00 E= 1.743086D+00
MO Center= -3.4D-11, 7.9D-12, 1.2D-01, r^2= 6.1D-01
MO Center= 5.6D-13, 1.4D-13, 1.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.732051 1 O dxy
Vector 16 Occ=0.000000D+00 E= 1.779010D+00
MO Center= 7.2D-12, -1.6D-13, 1.4D-01, r^2= 6.1D-01
MO Center= 4.3D-13, 1.2D-13, 1.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.730712 1 O dyz 8 0.034958 1 O py
Vector 17 Occ=0.000000D+00 E= 2.294969D+00
MO Center= 5.0D-11, 8.0D-11, 2.5D-03, r^2= 8.3D-01
MO Center= 6.4D-12, 2.0D-13, 2.5D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.576181 1 O s 13 -1.130660 1 O dyy
@ -553,17 +545,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0
10 0.756198 1 O dxx 9 -0.746694 1 O pz
2 -0.511644 1 O s 17 -0.149195 2 H s
19 -0.149195 3 H s 1 -0.053283 1 O s
Vector 18 Occ=0.000000D+00 E= 2.598757D+00
MO Center= -4.3D-10, 8.3D-12, 6.5D-02, r^2= 8.7D-01
MO Center= -2.0D-11, 1.2D-13, 6.5D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.226364 1 O dxz 16 -0.949371 2 H s
18 0.949371 3 H s 7 -0.877368 1 O px
17 0.036819 2 H s 19 -0.036819 3 H s
Vector 19 Occ=0.000000D+00 E= 3.559477D+00
MO Center= -8.1D-11, -1.2D-10, 1.2D-01, r^2= 1.0D+00
MO Center= 4.0D-12, 7.9D-14, 1.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.720514 1 O s 13 -1.579700 1 O dyy
@ -571,7 +563,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
17 -0.565998 2 H s 19 -0.565998 3 H s
1 -0.469249 1 O s 9 -0.331466 1 O pz
2 0.279104 1 O s 16 0.124711 2 H s
center of mass
--------------
@ -582,27 +574,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0
2.193637940261 0.000000000000 0.000000000000
0.000000000000 6.315440625261 0.000000000000
0.000000000000 0.000000000000 4.121802685000
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 -0.817656 -0.408828 -0.408828 0.000000
2 2 0 0 -3.170466 -3.630133 -3.630133 4.089800
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -5.338444 -2.669222 -2.669222 0.000000
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -4.465672 -3.213195 -3.213195 1.960718
Parallel integral file used 2 records with 0 large values
*** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS ***
Entering AOResponse driver routine
@ -641,18 +630,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0
frequency in a.u.: 0.9112671E-01
Perturbing field: electric
Using El. Dipole Velocity Gauge
Applying DAMPING constant of 0.007000 a.u.
Setting up CPKS
with frequency omega = 0.09112671 a.u.
and a damping of 0.00700000 a.u.
NWChem Dynamic CPHF Module
--------------------------
scftype = RHF
nclosed = 5
nopen = 0
@ -661,19 +650,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
tolerance = 1.0D-06
max. iter = 60
#quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0%
Integral file = ./h2o-response.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 373651
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
SCF residual: 3.404389287422324E-006
SCF residual: 3.4012598650617237E-006
Iterative solution of linear equations
@ -681,33 +658,30 @@ Iterative solution of linear equations
No. of equations 3
Maximum subspace 30
Convergence 1.0D-06
Start time 0.4
Start time 1.4
iter nsub residual time
---- ------ -------- ---------
dft_CPHF2_read: failed to open./h2o-response.aoresp_fiao_f1
1 3 2.94D-01 0.7
2 6 2.18D-01 1.1
3 9 7.14D-02 1.4
4 12 4.92D-03 1.8
5 15 4.47D-04 2.1
6 18 1.33D-05 2.5
7 21 9.81D-07 2.8
Parallel integral file used 2 records with 0 large values
1 3 2.94D-01 1.8
2 6 2.18D-01 2.2
3 9 7.14D-02 2.7
4 12 4.92D-03 3.2
5 15 4.47D-04 3.7
6 18 1.33D-05 4.2
7 21 9.81D-07 4.7
Setting up CPKS
with frequency omega = 0.00000000 a.u.
and a damping of 0.00700000 a.u.
STATIC response
NWChem Dynamic CPHF Module
--------------------------
scftype = RHF
nclosed = 5
nopen = 0
@ -716,19 +690,7 @@ Iterative solution of linear equations
tolerance = 1.0D-06
max. iter = 60
#quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0%
Integral file = ./h2o-response.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 373651
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
SCF residual: 3.404389287228873E-006
SCF residual: 3.4012598650617237E-006
Iterative solution of linear equations
@ -736,34 +698,31 @@ Iterative solution of linear equations
No. of equations 3
Maximum subspace 30
Convergence 1.0D-06
Start time 2.9
Start time 4.8
iter nsub residual time
---- ------ -------- ---------
dft_CPHF2_read: failed to open./h2o-response.aoresp_fiao_f2
1 3 2.05D-01 3.1
2 6 1.37D-02 3.4
3 9 7.01D-04 3.6
4 12 3.54D-05 3.8
5 15 1.52D-06 4.0
6 18 1.39D-08 4.2
Parallel integral file used 2 records with 0 large values
1 3 2.05D-01 5.0
2 6 1.37D-02 5.3
3 9 7.01D-04 5.6
4 12 3.54D-05 5.9
5 15 1.52D-06 6.3
6 18 1.39D-08 6.6
Electric Dipole Response Matrix (nonzero elements):
1 2 3
1 6.9021 0.0000 0.0000
2 0.0000 3.8937 0.0000
3 0.0000 0.0000 6.1244
1 6.9021 -0.0000 -0.0000
2 -0.0000 3.8937 -0.0000
3 0.0000 -0.0000 6.1244
Imaginary part:
1 2 3
1 -4.1961 -0.0000 -0.0000
2 -0.0000 -2.2075 -0.0000
1 -4.1961 0.0000 0.0000
2 -0.0000 -2.2075 0.0000
3 -0.0000 -0.0000 -3.5077
------------------------------------------
@ -775,13 +734,13 @@ Iterative solution of linear equations
Wavelength = 500.0000000 / nm
X Y Z
-----------------------------------------------
X 6.9020659 0.0000000 0.0000000
Y 0.0000000 3.8937384 0.0000000
Z 0.0000000 0.0000000 6.1244179
X 6.9020660 -0.0000000 -0.0000000
Y -0.0000000 3.8937385 -0.0000000
Z 0.0000000 -0.0000000 6.1244180
-----------------------------------------------
Eigenvalues = 6.9020659 3.8937384 6.1244179
Eigenvalues = 6.9020660 3.8937385 6.1244180
Isotropic = 5.6400741
Anisotropic = 2.2083706
Anisotropic = 2.7046905
-----------------------------------------------
*************************
@ -790,13 +749,13 @@ Iterative solution of linear equations
Wavelength = 500.0000000 / nm
X Y Z
-----------------------------------------------
X -4.1961147 -0.0000000 -0.0000000
Y -0.0000000 -2.2075125 -0.0000000
X -4.1961147 0.0000000 0.0000000
Y -0.0000000 -2.2075124 0.0000000
Z -0.0000000 -0.0000000 -3.5076710
-----------------------------------------------
Eigenvalues = -4.1961147 -2.2075125 -3.5076710
Isotropic = -3.3037661
Anisotropic = 1.4281579
Eigenvalues = -4.1961147 -2.2075124 -3.5076710
Isotropic = -3.3037660
Anisotropic = 1.7491292
-----------------------------------------------
*************************
@ -804,19 +763,19 @@ Iterative solution of linear equations
Optical rotation tensor Beta
1 2 3
1 0.0000 0.7436 0.0000
2 1.4413 -0.0000 -0.0000
3 -0.0000 0.0000 -0.0000
1 -0.0000 0.7436 0.0000
2 1.4413 -0.0000 0.0000
3 -0.0000 -0.0000 0.0000
Imaginary part:
1 2 3
1 -0.0000 -0.3584 -0.0000
1 0.0000 -0.3584 -0.0000
2 0.0853 -0.0000 0.0000
3 0.0000 -0.0000 0.0000
------------------------------------------
average: 0.00000 + I 0.00000
average: -0.00000 + I -0.00000
Exiting AOResponse driver routine
@ -827,29 +786,29 @@ Iterative solution of linear equations
Center of charge (in au) is the expansion point
X = 0.0000000 Y = 0.0000000 Z = 0.0000000
Dipole moment 0.8176563062 A.U.
DMX 0.0000000031 DMXEFC 0.0000000000
DMY 0.0000000014 DMYEFC 0.0000000000
DMZ -0.8176563062 DMZEFC 0.0000000000
Dipole moment 0.8176563090 A.U.
DMX -0.0000000001 DMXEFC 0.0000000000
DMY 0.0000000000 DMYEFC 0.0000000000
DMZ -0.8176563090 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 A.U.
Total dipole 0.8176563062 A.U.
Total dipole 0.8176563090 A.U.
Dipole moment 2.0782907371 Debye(s)
DMX 0.0000000078 DMXEFC 0.0000000000
DMY 0.0000000034 DMYEFC 0.0000000000
DMZ -2.0782907371 DMZEFC 0.0000000000
Dipole moment 2.0782907442 Debye(s)
DMX -0.0000000003 DMXEFC 0.0000000000
DMY 0.0000000000 DMYEFC 0.0000000000
DMZ -2.0782907442 DMZEFC 0.0000000000
-EFC- dipole 0.0000000000 DEBYE(S)
Total dipole 2.0782907371 DEBYE(S)
Total dipole 2.0782907442 DEBYE(S)
1 a.u. = 2.541766 Debyes
Task times cpu: 4.0s wall: 4.2s
Task times cpu: 5.2s wall: 6.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -860,32 +819,38 @@ Iterative solution of linear equations
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1451 1451 1.62e+05 1.23e+05 5.52e+04 899 0 638
number of processes/call 1.04e+00 1.04e+00 1.20e+00 0.00e+00 0.00e+00
bytes total: 3.63e+07 4.69e+06 2.03e+07 8.00e+01 0.00e+00 5.10e+03
bytes remote: 1.83e+06 8.03e+05 5.33e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 326816 bytes
calls: 1377 1377 2.73e+05 2.27e+05 9.93e+04 899 0 526
number of processes/call 1.77e+13 2.57e+13 -3.42e+13 0.00e+00 0.00e+00
bytes total: 4.85e+07 8.14e+06 3.51e+07 1.52e+02 0.00e+00 4.21e+03
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 562264 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
heap block 'gridpts', handle 94, address 0xedaa668:
type of elements: double precision
number of elements: 6291456
address of client space: 0xedaa6c0
index for client space: 8376823
total number of bytes: 50331744
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 26 51
current total bytes 0 0
maximum total bytes 2241232 22510520
maximum total K-bytes 2242 22511
maximum total M-bytes 3 23
current number of blocks 1 0
maximum number of blocks 26 53
current total bytes 50331744 0
maximum total bytes 52605720 22510536
maximum total K-bytes 52606 22511
maximum total M-bytes 53 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
@ -893,26 +858,26 @@ MA usage statistics:
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
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,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
J. R. Rehr, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
J. Jaffe, B. G. 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. T. Wong, Z. Zhang.
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
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. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. 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. T. Wong, Z. Zhang.
Total times cpu: 4.1s wall: 4.2s
Total times cpu: 5.2s wall: 6.6s

816
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