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output updates [ci skip]

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edoapra 2017-12-03 20:00:18 -08:00
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596
QA/tests/tce_eaccsd_ozone/tce_eaccsd_ozone.out
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QA/tests/tce_h2o_eomcc/tce_h2o_eomcc.out
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QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.out
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@ -1,18 +1,5 @@
refund: UserID = kowalski
refund: SLURM Job ID = 6201978
refund: Number of nodes = 1
refund: Number of cores per node = 16
refund: Number of cores = 16
refund: Amount of time requested = 0:20
refund: Directory = /people/kowalski/nwchem_6_5/QA/tests/tce_ipccsd_f2
Processor list
node0305
/share/apps/mvapich2/1.7/gcc/4.6.2/lib:/share/apps/gcc/4.6.2/lib:/share/apps/gcc/4.6.2/lib64:/usr/local/lib
argument 1 = /people/kowalski/nwchem_6_5/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.nw
argument 1 = /home/edo/park/nwchem-travisci_test/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.nw
============================== echo of input deck ==============================
@ -52,12 +39,8 @@ freeze atomic
#symmetry
#targetsym a1
thresh 1.0e-7
eomsol 2
end
#set tce:maxeorb 0.1
set tce:nts T
task tce energy
@ -66,26 +49,26 @@ task tce energy
Northwest Computational Chemistry Package (NWChem) 6.3
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
Copyright (c) 1994-2015
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
--------------
@ -101,20 +84,21 @@ task tce energy
Job information
---------------
hostname = node0305.local
program = /scratch/nwchem
date = Mon Jun 9 07:41:19 2014
hostname = lagrange
program = /home/edo/park/nwchem-travisci_test/bin/LINUX64/nwchem
date = Sun Dec 3 19:38:17 2017
compiled = Mon_Jun_09_07:39:30_2014
source = /pic/people/kowalski/nwchem_6_5
compiled = Sun_Dec_03_19:38:10_2017
source = /home/edo/park/nwchem-travisci_test
nwchem branch = Development
nwchem revision = 25658
ga revision = 10494
input = /people/kowalski/nwchem_6_5/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.nw
nwchem revision = nwchem_on_git-89-gebe7d059dcda6593a67eb6acac074d4248b36a5b
ga revision = nwchem_on_git-46-g9980ca6
use scalapack = F
input = /home/edo/park/nwchem-travisci_test/QA/tests/tce_ipccsd_f2/tce_ipccsd_f2.nw
prefix = tce_ipccsd_f2.
data base = ./tce_ipccsd_f2.db
status = startup
nproc = 16
nproc = 3
time left = -1s
@ -132,17 +116,17 @@ task tce energy
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
tce_ipccsd_f2
-------------
@ -151,29 +135,31 @@ task tce energy
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
1 autoz failed with cvr_scaling = 1.2 changing to 1.3
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 F 9.0000 0.00000000 0.00000000 0.70596500
2 F 9.0000 0.00000000 0.00000000 -0.70596500
Atomic Mass
-----------
F 18.998400
Effective nuclear repulsion energy (a.u.) 30.3579902467
@ -182,31 +168,26 @@ task tce energy
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.41193
XYZ format geometry
-------------------
2
geometry
F 0.00000000 0.00000000 0.70596500
F 0.00000000 0.00000000 -0.70596500
warning:::::::::::::: from_environment
NWCHEM_BASIS_LIBRARY set to: <
~scicons/apps/nwchem-6.1.1//src/basis/libraries/>
but file does not exist !
using .nwchemrc or compiled library
Summary of "ao basis" -> "" (spherical)
@ -230,7 +211,7 @@ task tce energy
1 S 1.67000000E+01 0.448641
1 S 6.35600000E+00 0.264761
1 S 1.31600000E+00 0.015333
2 S 1.47100000E+04 -0.000165
2 S 2.20700000E+03 -0.001308
2 S 5.02800000E+02 -0.006495
@ -239,17 +220,17 @@ task tce energy
2 S 1.67000000E+01 -0.170776
2 S 6.35600000E+00 -0.112327
2 S 1.31600000E+00 0.562814
3 S 3.89700000E-01 1.000000
4 P 2.26700000E+01 0.044878
4 P 4.97700000E+00 0.235718
4 P 1.34700000E+00 0.508521
5 P 3.47100000E-01 1.000000
6 D 1.64000000E+00 1.000000
Summary of "ao basis" -> "ao basis" (spherical)
@ -261,11 +242,11 @@ task tce energy
NWChem SCF Module
-----------------
tce_ipccsd_f2
ao basis = "ao basis"
functions = 28
@ -288,14 +269,14 @@ task tce energy
Forming initial guess at 0.4s
Forming initial guess at 0.8s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -198.76773237
Non-variational initial energy
------------------------------
@ -304,9 +285,9 @@ task tce energy
2-e energy = 110.380921
HOMO = -0.482510
LUMO = -0.177734
Starting SCF solution at 0.4s
Starting SCF solution at 1.0s
@ -322,10 +303,10 @@ task tce energy
#quartets = 3.081D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tce_ipccsd_f2.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 48151449
No. of bits per label = 8 No. of bits per value = 64
Integral file = ./tce_ipccsd_f2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 42413
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
@ -333,23 +314,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -198.6636108524 7.47D-01 3.68D-01 0.4
2 -198.6838208800 2.30D-01 1.10D-01 0.4
3 -198.6848734418 1.59D-01 8.51D-02 0.4
4 -198.6856693524 4.39D-03 1.74D-03 0.5
5 -198.6856703758 3.02D-06 2.02D-06 0.5
6 -198.6856703758 4.37D-12 2.32D-12 0.5
1 -198.6636108525 7.47D-01 3.68D-01 0.6
2 -198.6838208800 2.30D-01 1.10D-01 0.6
3 -198.6848734418 1.59D-01 8.51D-02 0.6
4 -198.6856693524 4.39D-03 1.74D-03 0.8
5 -198.6856703758 3.02D-06 2.02D-06 0.9
6 -198.6856703758 4.81D-12 2.51D-12 1.3
Final RHF results
------------------
Total SCF energy = -198.685670375751
One-electron energy = -338.456324141994
Two-electron energy = 109.412663519577
Total SCF energy = -198.685670375763
One-electron energy = -338.456324141950
Two-electron energy = 109.412663519520
Nuclear repulsion energy = 30.357990246666
Time for solution = 0.3s
Time for solution = 0.8s
Final eigenvalues
@ -375,122 +356,120 @@ File balance: exchanges= 0 moved= 0 time= 0.0
17 1.8220
18 2.3190
19 3.4772
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-2.643266D+01
MO Center= -4.5D-20, -6.3D-20, 4.5D-12, r^2= 5.1D-01
MO Center= 2.3D-18, -1.9D-18, -9.4D-11, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.707652 1 F s 15 -0.707652 2 F s
Vector 3 Occ=2.000000D+00 E=-1.767902D+00
MO Center= -5.9D-16, 3.2D-16, 1.2D-14, r^2= 6.8D-01
MO Center= 2.9D-18, 3.6D-17, 1.0D-14, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.354487 1 F s 17 0.354487 2 F s
2 0.342196 1 F s 16 0.342196 2 F s
Vector 4 Occ=2.000000D+00 E=-1.499494D+00
MO Center= -1.2D-15, -2.2D-17, -1.3D-14, r^2= 9.7D-01
MO Center= 4.3D-18, 2.4D-17, -9.0D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.430585 1 F s 17 -0.430585 2 F s
2 0.375473 1 F s 16 -0.375473 2 F s
Vector 5 Occ=2.000000D+00 E=-8.066318D-01
MO Center= 3.0D-15, -1.0D-15, -1.6D-15, r^2= 8.9D-01
MO Center= 3.0D-17, 4.5D-18, 2.2D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.443514 1 F px 18 0.443514 2 F px
7 0.283278 1 F px 21 0.283278 2 F px
5 -0.161084 1 F py 19 -0.161084 2 F py
5 0.470663 1 F py 19 0.470663 2 F py
8 0.300619 1 F py 22 0.300619 2 F py
Vector 6 Occ=2.000000D+00 E=-8.066318D-01
MO Center= -3.6D-16, -1.1D-15, 1.1D-14, r^2= 8.9D-01
MO Center= -9.9D-17, 3.5D-17, 3.1D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.443514 1 F py 19 0.443514 2 F py
8 0.283278 1 F py 22 0.283278 2 F py
4 0.161084 1 F px 18 0.161084 2 F px
4 0.470663 1 F px 18 0.470663 2 F px
7 0.300619 1 F px 21 0.300619 2 F px
Vector 7 Occ=2.000000D+00 E=-7.441822D-01
MO Center= -2.0D-15, 1.7D-15, 3.0D-15, r^2= 1.0D+00
MO Center= -4.0D-17, 1.5D-17, -1.1D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.444276 1 F pz 20 -0.444276 2 F pz
9 0.294008 1 F pz 23 -0.294008 2 F pz
Vector 8 Occ=2.000000D+00 E=-6.625475D-01
MO Center= 3.1D-17, -6.4D-17, -2.1D-15, r^2= 9.3D-01
MO Center= 2.0D-17, -6.2D-17, -2.3D-14, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.515041 1 F py 19 -0.515041 2 F py
8 0.345550 1 F py 22 -0.345550 2 F py
5 0.515133 1 F py 19 -0.515133 2 F py
8 0.345612 1 F py 22 -0.345612 2 F py
Vector 9 Occ=2.000000D+00 E=-6.625475D-01
MO Center= 1.2D-15, 8.9D-18, -7.0D-15, r^2= 9.3D-01
MO Center= 4.0D-17, -1.0D-17, -3.1D-14, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.515041 1 F px 18 -0.515041 2 F px
7 0.345550 1 F px 21 -0.345550 2 F px
4 0.515133 1 F px 18 -0.515133 2 F px
7 0.345612 1 F px 21 -0.345612 2 F px
Vector 10 Occ=0.000000D+00 E= 9.627397D-02
MO Center= 1.3D-16, -4.3D-17, -2.9D-15, r^2= 1.0D+00
MO Center= 1.6D-18, 5.2D-18, 7.9D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.562785 1 F pz 23 0.562785 2 F pz
6 0.503558 1 F pz 20 0.503558 2 F pz
3 -0.280196 1 F s 17 0.280196 2 F s
Vector 11 Occ=0.000000D+00 E= 1.309118D+00
MO Center= 3.8D-17, -3.8D-17, -1.4D-14, r^2= 1.3D+00
MO Center= 6.0D-16, 2.2D-16, -2.4D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 -0.466180 1 F py 19 -0.466180 2 F py
4 0.462302 1 F px 18 0.462302 2 F px
8 0.458026 1 F py 22 0.458026 2 F py
7 -0.454216 1 F px 21 -0.454216 2 F px
4 0.617115 1 F px 18 0.617115 2 F px
7 -0.606321 1 F px 21 -0.606321 2 F px
5 0.224088 1 F py 19 0.224088 2 F py
8 -0.220169 1 F py 22 -0.220169 2 F py
Vector 12 Occ=0.000000D+00 E= 1.309118D+00
MO Center= 8.8D-17, 8.7D-17, -2.3D-14, r^2= 1.3D+00
MO Center= -5.7D-17, 1.6D-16, -2.1D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.466180 1 F px 18 0.466180 2 F px
5 0.462302 1 F py 19 0.462302 2 F py
7 -0.458026 1 F px 21 -0.458026 2 F px
8 -0.454216 1 F py 22 -0.454216 2 F py
5 0.617115 1 F py 19 0.617115 2 F py
8 -0.606321 1 F py 22 -0.606321 2 F py
4 -0.224088 1 F px 18 -0.224088 2 F px
7 0.220169 1 F px 21 0.220169 2 F px
Vector 13 Occ=0.000000D+00 E= 1.352174D+00
MO Center= 5.0D-16, -1.1D-18, 5.0D-15, r^2= 2.2D+00
MO Center= 4.1D-17, -1.2D-17, 4.6D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.106040 1 F pz 23 1.106040 2 F pz
6 -0.610365 1 F pz 20 -0.610365 2 F pz
2 -0.240774 1 F s 16 0.240774 2 F s
3 -0.218098 1 F s 17 0.218098 2 F s
Vector 14 Occ=0.000000D+00 E= 1.496881D+00
MO Center= -6.6D-18, -1.3D-16, 8.8D-15, r^2= 1.6D+00
MO Center= 6.1D-18, 8.3D-18, 2.5D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.841121 1 F py 22 -0.841121 2 F py
5 -0.592867 1 F py 19 0.592867 2 F py
7 0.330741 1 F px 21 -0.330741 2 F px
4 -0.233124 1 F px 18 0.233124 2 F px
7 0.793467 1 F px 21 -0.793467 2 F px
4 -0.559279 1 F px 18 0.559279 2 F px
8 -0.432763 1 F py 22 0.432763 2 F py
5 0.305035 1 F py 19 -0.305035 2 F py
Vector 15 Occ=0.000000D+00 E= 1.496881D+00
MO Center= -3.6D-16, 1.4D-16, 2.6D-14, r^2= 1.6D+00
MO Center= -1.0D-17, -3.6D-18, 2.0D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.841121 1 F px 21 -0.841121 2 F px
4 -0.592867 1 F px 18 0.592867 2 F px
8 -0.330741 1 F py 22 0.330741 2 F py
5 0.233124 1 F py 19 -0.233124 2 F py
8 0.793467 1 F py 22 -0.793467 2 F py
5 -0.559279 1 F py 19 0.559279 2 F py
7 0.432763 1 F px 21 -0.432763 2 F px
4 -0.305035 1 F px 18 0.305035 2 F px
Vector 16 Occ=0.000000D+00 E= 1.575402D+00
MO Center= -5.8D-17, 4.5D-17, 1.0D-15, r^2= 2.0D+00
MO Center= -3.8D-16, -3.4D-16, -4.9D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.723941 1 F s 17 0.723941 2 F s
@ -498,9 +477,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0
9 0.594161 1 F pz 23 -0.594161 2 F pz
6 -0.543932 1 F pz 20 0.543932 2 F pz
1 -0.257470 1 F s 15 -0.257470 2 F s
Vector 17 Occ=0.000000D+00 E= 1.822006D+00
MO Center= -1.1D-16, -7.2D-17, 2.1D-14, r^2= 7.1D-01
MO Center= -2.6D-16, -2.0D-16, -2.2D-15, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.887075 1 F s 16 0.887075 2 F s
@ -508,9 +487,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0
6 -0.458011 1 F pz 20 0.458011 2 F pz
9 0.381400 1 F pz 23 -0.381400 2 F pz
1 0.349716 1 F s 15 0.349716 2 F s
Vector 18 Occ=0.000000D+00 E= 2.318984D+00
MO Center= -7.2D-17, -5.8D-17, -2.5D-14, r^2= 1.1D+00
MO Center= -2.4D-17, -7.7D-18, 5.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.839311 1 F s 17 -1.839311 2 F s
@ -518,13 +497,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0
9 -0.917433 1 F pz 23 -0.917433 2 F pz
1 -0.544665 1 F s 15 0.544665 2 F s
6 0.160614 1 F pz 20 0.160614 2 F pz
Vector 19 Occ=0.000000D+00 E= 3.477191D+00
MO Center= 7.7D-17, 8.6D-18, 5.5D-15, r^2= 8.1D-01
MO Center= -7.5D-18, -1.7D-18, 6.8D-15, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.675222 1 F d 0 26 0.675222 2 F d 0
center of mass
--------------
@ -535,7 +514,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
67.625585016783 0.000000000000 0.000000000000
0.000000000000 67.625585016783 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Mulliken analysis of the total density
--------------------------------------
@ -543,31 +522,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0
----------- ------ -------------------------------------------------------
1 F 9 9.00 2.00 0.94 1.03 3.18 1.84 0.01
2 F 9 9.00 2.00 0.94 1.03 3.18 1.84 0.01
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 0.000000 0.000000 18.000000
0 0 0 0 -0.000000 0.000000 18.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 1 0 -0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -6.961654 0.000000 0.000000
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -6.961654 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 1 1 -0.000000 0.000000 0.000000
2 0 0 2 -6.495530 0.000000 32.035870
Parallel integral file used 16 records with 0 large values
Parallel integral file used 3 records with 0 large values
NWChem Extensible Many-Electron Theory Module
---------------------------------------------
======================================================
This portion of the program was automatically
generated by a Tensor Contraction Engine (TCE).
@ -577,13 +556,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0
TCE is a product of Battelle and PNNL.
Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
======================================================
tce_ipccsd_f2
General Information
-------------------
Number of processors : 16
Number of processors : 3
Wavefunction type : Restricted Hartree-Fock
No. of electrons : 18
Alpha electrons : 9
@ -601,7 +580,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Use of symmetry is : off
Symmetry adaption is : off
Schwarz screening : 0.10D-09
Correlation Information
-----------------------
Calculation type : Coupled-cluster singles & doubles
@ -621,28 +600,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Symmetry restriction : off
Dipole & oscillator str : off
I/O scheme : Global Array Library
L-threshold : 0.10D-06
EOM-threshold : 0.10D-06
L-threshold : 0.10D-06
EOM-threshold : 0.10D-06
no EOMCCSD initial starts read in
TCE RESTART OPTIONS
READ_INT: F
WRITE_INT: F
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
SLICE: F
XMEM: 140737488341824
D4D5: F
READ_INT: F
WRITE_INT: F
READ_TA: F
WRITE_TA: F
READ_XA: F
WRITE_XA: F
READ_IN3: F
WRITE_IN3: F
SLICE: F
D4D5: F
Memory Information
------------------
Available GA space size is 1048575216 doubles
Available GA space size is 196607216 doubles
Available MA space size is 157284692 doubles
Maximum block size 36 doubles
Maximum block size 32 doubles
tile_dim = 19
@ -660,99 +638,92 @@ File balance: exchanges= 0 moved= 0 time= 0.0
#quartets = 3.081D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tce_ipccsd_f2.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 48151223
No. of bits per label = 8 No. of bits per value = 64
Integral file = ./tce_ipccsd_f2.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 42413
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
Fock matrix recomputed
1-e file size = 676
1-e file name = ./tce_ipccsd_f2.f1
Cpu & wall time / sec 0.2 1.9
1-e file name = ./tce_ipccsd_f2.f1
Cpu & wall time / sec 0.0 0.1
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 1381408
2-e (intermediate) file name = ./tce_ipccsd_f2.v2i
Cpu & wall time / sec 0.1 0.1
Cpu & wall time / sec 0.2 0.4
tce_mo2e: fast2e=1
2-e integrals stored in memory
2-e file size = 751825
2-e file name = ./tce_ipccsd_f2.v2
Cpu & wall time / sec 0.0 0.0
do_pt = F
do_lam_pt = F
do_cr_pt = F
do_lcr_pt = F
do_2t_pt = F
T1-number-of-tasks 1
2-e file name = ./tce_ipccsd_f2.v2
Cpu & wall time / sec 0.0 0.1
T1-number-of-tasks 1
t1 file size = 133
t1 file name = ./tce_ipccsd_f2.t1
t1 file name = ./tce_ipccsd_f2.t1
t1 file handle = -999
T2-number-of-boxes 2
T2-number-of-boxes 2
t2 file size = 35378
t2 file name = ./tce_ipccsd_f2.t2
t2 file name = ./tce_ipccsd_f2.t2
t2 file handle = -996
CCSD iterations
---------------------------------------------------------
Iter Residuum Correlation Cpu Wall
---------------------------------------------------------
NEW TASK SCHEDULING
CCSD_T1_NTS --- OK
CCSD_T2_NTS --- OK
1 0.1703541754138 -0.3939433686073 0.0 0.0
2 0.0469817497123 -0.3926753885084 0.0 0.0
3 0.0186955315330 -0.4004922181420 0.0 0.0
4 0.0089821612375 -0.4013832771643 0.0 0.0
5 0.0046067593996 -0.4022228723317 0.0 0.0
MICROCYCLE DIIS UPDATE: 5 5
6 0.0015583069428 -0.4027120234563 0.0 0.0
7 0.0010296082060 -0.4027696551100 0.0 0.0
8 0.0007212005366 -0.4027750110449 0.0 0.0
9 0.0005143983369 -0.4027769459383 0.0 0.0
10 0.0003675170948 -0.4027802671113 0.0 0.0
MICROCYCLE DIIS UPDATE: 10 5
11 0.0000226731816 -0.4027890880999 0.0 0.0
12 0.0000095215543 -0.4027877162161 0.0 0.0
13 0.0000046112748 -0.4027882400282 0.0 0.0
14 0.0000024473860 -0.4027881928269 0.0 0.0
15 0.0000013539915 -0.4027882062416 0.0 0.0
MICROCYCLE DIIS UPDATE: 15 5
16 0.0000003377790 -0.4027881926615 0.0 0.0
17 0.0000002174648 -0.4027881893813 0.0 0.0
18 0.0000001481297 -0.4027881945008 0.0 0.0
19 0.0000001052287 -0.4027881940210 0.0 0.0
20 0.0000000749117 -0.4027881950019 0.0 0.0
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1 0.1703541754138 -0.3939433686074 1.4 3.3 0.0
2 0.0469817497123 -0.3926753885086 1.4 3.2 0.0
3 0.0186955315330 -0.4004922181422 0.9 2.4 0.0
4 0.0089821612376 -0.4013832771646 0.9 2.8 0.0
5 0.0046067593996 -0.4022228723319 0.6 1.9 0.0
MICROCYCLE DIIS UPDATE: 5 5
6 0.0015583069428 -0.4027120234565 1.3 3.1 0.0
7 0.0010296082060 -0.4027696551102 0.9 2.4 0.0
8 0.0007212005366 -0.4027750110451 1.6 3.9 0.1
9 0.0005143983369 -0.4027769459386 2.1 4.6 0.1
10 0.0003675170947 -0.4027802671115 3.1 6.0 0.1
MICROCYCLE DIIS UPDATE: 10 5
11 0.0000226731816 -0.4027890881001 1.5 3.4 0.1
12 0.0000095215543 -0.4027877162163 2.4 5.1 0.0
13 0.0000046112748 -0.4027882400284 1.5 3.9 0.1
14 0.0000024473860 -0.4027881928271 1.2 2.8 0.0
15 0.0000013539915 -0.4027882062418 2.5 5.9 0.0
MICROCYCLE DIIS UPDATE: 15 5
16 0.0000003377790 -0.4027881926617 3.4 6.8 0.0
17 0.0000002174648 -0.4027881893815 1.9 4.2 0.1
18 0.0000001481297 -0.4027881945010 0.8 2.0 0.0
19 0.0000001052287 -0.4027881940212 2.4 5.1 0.1
20 0.0000000749117 -0.4027881950021 1.4 3.1 0.1
-----------------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -0.402788195001882
CCSD total energy / hartree = -199.088458570752806
CCSD correlation energy / hartree = -0.402788195002103
CCSD total energy / hartree = -199.088458570765312
Singles contributions
Doubles contributions
10a (alpha) 10a (beta ) --- 7a (alpha) 7a (beta ) -0.1856935044
IPCCSD calculation
Ground-state symmetry is a
=========================================
Excited-state calculation ( a symmetry)
=========================================
Dim. of EOMCC iter. space 500
x1 file size = 7
x2 file size = 1862
EOMCCSD SOLVER TYPE 1
@ -765,59 +736,64 @@ CCSD_T2_NTS --- OK
--------------------------------------------------------------
Iteration 1 using 2 trial vectors
0.6672841420592 0.7199115305060 19.58980 0.1 0.1
0.6672841420594 0.7199115305086 19.58980 1.5 3.2
Iteration 2 using 3 trial vectors
0.0912121312900 0.5611252024723 15.26900 0.0 0.0
0.0912121312899 0.5611252024747 15.26900 0.5 1.2
Iteration 3 using 4 trial vectors
0.0216655390841 0.5554934727587 15.11575 0.0 0.0
0.0216655390842 0.5554934727611 15.11575 0.9 1.8
Iteration 4 using 5 trial vectors
0.0070510173409 0.5549733866762 15.10160 0.0 0.0
0.0070510173410 0.5549733866786 15.10160 0.3 1.1
Iteration 5 using 6 trial vectors
0.0022285557717 0.5549282612650 15.10037 0.0 0.0
0.0022285557718 0.5549282612674 15.10037 0.8 1.5
Iteration 6 using 7 trial vectors
0.0005553344462 0.5548873710039 15.09926 0.0 0.0
0.0005553344462 0.5548873710063 15.09926 0.6 1.2
Iteration 7 using 8 trial vectors
0.0001197113703 0.5548805673526 15.09907 0.0 0.0
0.0001197113703 0.5548805673550 15.09907 1.8 4.0
Iteration 8 using 9 trial vectors
0.0000190559104 0.5548804895181 15.09907 0.0 0.0
0.0000190559104 0.5548804895205 15.09907 1.5 3.0
Iteration 9 using 10 trial vectors
0.0000031737488 0.5548804951796 15.09907 0.0 0.0
0.0000031737488 0.5548804951819 15.09907 1.2 2.3
Iteration 10 using 11 trial vectors
0.0000005048535 0.5548805139571 15.09907 0.0 0.0
0.0000005048535 0.5548805139595 15.09907 0.6 1.4
Iteration 11 using 12 trial vectors
0.0000000956882 0.5548805187089 15.09907 0.0 0.0
0.0000000956882 0.5548805187113 15.09907 1.1 2.0
--------------------------------------------------------------
Iterations converged
------------------
Excited state root 1
Excitation energy / hartree = 0.554880518711318
/ eV = 15.099073582827138
largest EOMCCSD amplitudes: R1 and R2
Singles contributions
9a (alpha) 0.9550249799
9a (alpha) 0.9546001246
Doubles contributions
10a (alpha) --- 5a (alpha) 7a (alpha) -0.1031875019
10a (alpha) --- 7a (alpha) 5a (alpha) 0.1031875019
10a (beta ) --- 5a (alpha) 7a (beta ) -0.1407961991
10a (alpha) --- 6a (alpha) 7a (alpha) -0.1099399166
10a (alpha) --- 7a (alpha) 6a (alpha) 0.1099399166
10a (beta ) --- 6a (alpha) 7a (beta ) -0.1500096629
Parallel integral file used 16 records with 0 large values
Parallel integral file used 3 records with 0 large values
Task times cpu: 46.0s wall: 102.6s
Task times cpu: 1.6s wall: 5.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -828,12 +804,12 @@ CCSD_T2_NTS --- OK
------------------------------
create destroy get put acc scatter gather read&inc
calls: 3079 3079 5934 2839 2978 0 0 5106
number of processes/call 7.07e+00 2.22e+00 5.37e+00 0.00e+00 0.00e+00
bytes total: 2.47e+08 2.22e+07 4.42e+07 0.00e+00 0.00e+00 4.08e+04
bytes remote: 1.79e+08 1.99e+07 3.73e+07 0.00e+00 0.00e+00 1.05e+04
Max memory consumed for GA by this process: 1068544 bytes
calls: 4259 4259 1.07e+04 4585 4431 0 0 7514
number of processes/call 1.61e+00 1.11e+00 1.69e+00 0.00e+00 0.00e+00
bytes total: 5.38e+08 3.15e+07 1.29e+08 0.00e+00 0.00e+00 6.01e+04
bytes remote: 1.85e+08 1.58e+07 4.85e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 5696720 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -842,18 +818,18 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 17 36
maximum number of blocks 17 30
current total bytes 0 0
maximum total bytes 1060896 22509608
maximum total K-bytes 1061 22510
maximum total M-bytes 2 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
@ -861,24 +837,26 @@ MA usage statistics:
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS & CONTRIBUTORS
----------------------
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,
F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
A. Otero-de-la-Roza, 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. S mith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
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,
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. 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,
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. Wong, Z. Zhang.
A. T. Wong, Z. Zhang.
Total times cpu: 1.6s wall: 5.6s
Total times cpu: 46.1s wall: 102.8s