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HvD: The first tranche of updates in relation to the NWChem-6.0 release.

Browse source 
All input files now have the "echo" directive. Also where necessary the
baselines have been updated upto and including br2_dk.out. There is
more to follow...
This commit is contained in:
Huub Van Dam 2010-10-26 21:27:33 +00:00
parent cf8ac45d08
commit 7d290b98cb
109 changed files with 100150 additions and 58545 deletions
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2
QA/doqmtests.mpi
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@ -25,7 +25,7 @@ endif
./runtests.mpi.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa
./runtests.mpi.unix procs $np geom_zmatrix rimp2_ne scf_feco5 small_intchk tagcheck testtab
./runtests.mpi.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag
./runtests.mpi.unix procs $np cosmo_h2o_dft
#./runtests.mpi.unix procs $np cosmo_h2o_dft # this test does not exist!?
./runtests.mpi.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse
./runtests.mpi.unix procs $np dplot dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o
./runtests.mpi.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf

956
QA/tests/auh2o/auh2o.out
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File diff suppressed because it is too large Load diff

1
QA/tests/band/band.nw
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@ -1,3 +1,4 @@
echo
title "GaN 8 atom cubic cell"
start band

1
QA/tests/br2_dk/br2_dk.nw
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@ -1,3 +1,4 @@
echo
start br2
geometry

7924
QA/tests/br2_dk/br2_dk.out
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File diff suppressed because it is too large Load diff

540
QA/tests/ch5n_nbo/ch5n_nbo.out
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@ -1,5 +1,5 @@
argument 1 = ch5n_nbo.nw
============================== echo of input deck ==============================
@ -38,101 +38,55 @@ task scf property
================================================================================
RR0
|
RR1
./methylamine.db
|
Northwest Computational Chemistry Package (NWChem) 4.6
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998,
1999, 2000, 2001, 2002, 2003, 2004
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = grissino
program = /home/edo/nwchem/bin/LINUX64/nwchem
date = Tue Dec 21 11:02:24 2004
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:27:13 2010
compiled = Tue Dec 21 09:09:45 PST 2004
source = /home/edo/nwchem
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = ch5n_nbo.nw
prefix = methylamine.
data base = ./methylamine.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.db
status = startup
nproc = 1
nproc = 4
time left = -1s
@ -140,60 +94,32 @@ task scf property
Memory information
------------------
heap = 29491201 doubles = 225.0 Mbytes
stack = 9830401 doubles = 75.0 Mbytes
global = 39321615 doubles = 300.0 Mbytes (within heap+stack)
total = 39321602 doubles = 300.0 Mbytes
verify = yes
hardfail = no
heap = 9830401 doubles = 75.0 Mbytes
stack = 9830401 doubles = 75.0 Mbytes
global = 19660800 doubles = 150.0 Mbytes (distinct from heap & stack)
total = 39321602 doubles = 300.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
flfl
methylamine
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
NWChem Input Module
-------------------
Methylamine...rhf/3-21g//Pople-Gordon standard geometry
-------------------------------------------------------
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
@ -203,17 +129,17 @@ task scf property
1 S 1.72256000E+02 0.061767
1 S 2.59109000E+01 0.358794
1 S 5.53335000E+00 0.700713
2 S 3.66498000E+00 -0.395897
2 S 7.70545000E-01 1.215840
3 P 3.66498000E+00 0.236460
3 P 7.70545000E-01 0.860619
4 S 1.95857000E-01 1.000000
5 P 1.95857000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
@ -221,26 +147,26 @@ task scf property
1 S 2.42766000E+02 0.059866
1 S 3.64851000E+01 0.352955
1 S 7.81449000E+00 0.706513
2 S 5.42522000E+00 -0.413301
2 S 1.14915000E+00 1.224420
3 P 5.42522000E+00 0.237972
3 P 1.14915000E+00 0.858953
4 S 2.83205000E-01 1.000000
5 P 2.83205000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.44717800E+00 0.156285
1 S 8.24547000E-01 0.904691
2 S 1.83192000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
@ -258,22 +184,18 @@ task scf property
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
lda n 21 21
lda n 21 21
lda n 21 21
lda n 21 21
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.05290211 0.71185194 0.00000000
@ -283,14 +205,14 @@ task scf property
5 H 1.0000 0.56673311 1.07518494 -0.88998100
6 H 1.0000 -0.42321689 -1.09481506 0.82466200
7 H 1.0000 -0.42321689 -1.09481506 -0.82466200
Atomic Mass
-----------
C 12.000000
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 42.0501640369
@ -299,14 +221,14 @@ task scf property
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 1.47000
@ -330,7 +252,20 @@ task scf property
19 Torsion 4 1 2 7 -180.00000
20 Torsion 5 1 2 6 180.00000
21 Torsion 5 1 2 7 -60.00002
XYZ format geometry
-------------------
7
geometry
C 0.05290211 0.71185194 0.00000000
N 0.05290211 -0.75814806 0.00000000
H -0.97475989 1.07518494 0.00000000
H 0.56673311 1.07518494 0.88998100
H 0.56673311 1.07518494 -0.88998100
H -0.42321689 -1.09481506 0.82466200
H -0.42321689 -1.09481506 -0.82466200
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -370,11 +305,11 @@ task scf property
NWChem SCF Module
-----------------
Methylamine...rhf/3-21g//Pople-Gordon standard geometry
ao basis = "ao basis"
functions = 28
@ -384,7 +319,7 @@ task scf property
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./methylamine.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs
use symmetry = F
symmetry adapt = F
@ -399,14 +334,14 @@ task scf property
Forming initial guess at 0.1s
Forming initial guess at 0.0s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -93.95811521
Non-variational initial energy
------------------------------
@ -415,9 +350,9 @@ task scf property
2-e energy = 71.724848
HOMO = -0.284461
LUMO = 0.165748
Starting SCF solution at 0.2s
Starting SCF solution at 0.1s
@ -425,34 +360,37 @@ task scf property
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
Integral file = ./methylamine.aoints.0
#quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0%
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 4 Max. records in file = 81898
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -94.6569803631 5.76D-01 1.61D-01 0.1
2 -94.6769427089 2.08D-01 9.60D-02 0.1
3 -94.6794323074 7.27D-03 4.02D-03 0.2
4 -94.6794449267 4.80D-05 1.69D-05 0.2
3 -94.6794323074 7.27D-03 4.02D-03 0.1
4 -94.6794449267 4.80D-05 1.69D-05 0.1
Final RHF results
------------------
Total SCF energy = -94.679444926650
One-electron energy = -210.716788531245
Two-electron energy = 73.987179567658
Total SCF energy = -94.679444926652
One-electron energy = -210.716788531248
Two-electron energy = 73.987179567659
Nuclear repulsion energy = 42.050164036937
Time for solution = 0.1s
@ -481,73 +419,73 @@ task scf property
17 0.9779
18 0.9873
19 1.2592
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.118262D+01
MO Center= 5.3D-02, 7.1D-01, -8.4D-18, r^2= 2.8D-02
MO Center= 5.3D-02, 7.1D-01, -3.0D-18, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987262 1 C s
Vector 3 Occ=2.000000D+00 E=-1.163995D+00
MO Center= -9.1D-02, -4.6D-01, -2.7D-15, r^2= 9.2D-01
MO Center= -9.1D-02, -4.6D-01, 2.0D-16, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.597567 2 N s 6 0.208631 1 C s
10 -0.198832 2 N s 11 0.176693 2 N s
Vector 4 Occ=2.000000D+00 E=-8.920205D-01
MO Center= -6.2D-04, 4.5D-01, -6.3D-15, r^2= 1.7D+00
MO Center= -6.2D-04, 4.5D-01, 2.2D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.573814 1 C s 15 -0.334534 2 N s
1 -0.180647 1 C s 2 0.174168 1 C s
Vector 5 Occ=2.000000D+00 E=-6.589713D-01
MO Center= -3.1D-02, -4.0D-01, 6.9D-17, r^2= 1.6D+00
MO Center= -3.1D-02, -4.0D-01, -1.7D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.323151 2 N pz 18 0.278358 2 N pz
5 0.203085 1 C pz 25 0.187028 6 H s
27 -0.187028 7 H s 9 0.172893 1 C pz
5 0.203085 1 C pz 27 -0.187028 7 H s
25 0.187028 6 H s 9 0.172893 1 C pz
Vector 6 Occ=2.000000D+00 E=-5.928089D-01
MO Center= -2.0D-01, 4.5D-01, -1.4D-15, r^2= 1.5D+00
MO Center= -2.0D-01, 4.5D-01, 1.7D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.312415 1 C px 7 0.242701 1 C px
19 -0.234275 3 H s 20 -0.215917 3 H s
12 0.192309 2 N px 16 0.189106 2 N px
Vector 7 Occ=2.000000D+00 E=-5.492397D-01
MO Center= 9.9D-02, 7.8D-02, 2.5D-15, r^2= 1.7D+00
MO Center= 9.9D-02, 7.8D-02, 1.3D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.318200 2 N py 13 0.316324 2 N py
4 -0.295967 1 C py 8 -0.209280 1 C py
3 -0.165730 1 C px 7 -0.155348 1 C px
Vector 8 Occ=2.000000D+00 E=-5.170761D-01
MO Center= 1.7D-01, 3.8D-01, 1.7D-14, r^2= 2.0D+00
MO Center= 1.7D-01, 3.8D-01, -1.6D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.325108 1 C pz 9 0.275670 1 C pz
14 -0.205748 2 N pz 18 -0.205258 2 N pz
23 -0.201916 5 H s 21 0.201916 4 H s
22 0.194878 4 H s 24 -0.194878 5 H s
24 -0.194878 5 H s 22 0.194878 4 H s
Vector 9 Occ=2.000000D+00 E=-3.687332D-01
MO Center= 1.1D-01, -5.2D-01, 8.2D-15, r^2= 1.4D+00
MO Center= 1.1D-01, -5.2D-01, -2.2D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.543111 2 N px 12 0.412271 2 N px
15 0.262843 2 N s 20 0.210201 3 H s
17 -0.204476 2 N py
Vector 10 Occ=0.000000D+00 E= 2.663259D-01
MO Center= -3.6D-01, -2.3D-01, 6.7D-14, r^2= 3.7D+00
MO Center= -3.6D-01, -2.3D-01, 5.8D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.178751 2 N s 6 1.174257 1 C s
@ -555,35 +493,35 @@ task scf property
20 -0.735769 3 H s 8 0.581692 1 C py
22 -0.572895 4 H s 24 -0.572895 5 H s
16 -0.324419 2 N px
Vector 11 Occ=0.000000D+00 E= 3.293294D-01
MO Center= 5.1D-02, 4.3D-01, 1.7D-12, r^2= 4.3D+00
MO Center= 5.1D-02, 4.3D-01, 3.0D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.025202 1 C s 22 -1.042909 4 H s
24 -1.042909 5 H s 15 -1.039043 2 N s
20 -0.708399 3 H s 28 0.607271 7 H s
26 0.607271 6 H s 16 0.233517 2 N px
6 2.025202 1 C s 24 -1.042909 5 H s
22 -1.042909 4 H s 15 -1.039043 2 N s
20 -0.708399 3 H s 26 0.607271 6 H s
28 0.607271 7 H s 16 0.233517 2 N px
8 0.198996 1 C py 7 0.174492 1 C px
Vector 12 Occ=0.000000D+00 E= 3.359293D-01
MO Center= 2.6D-01, 3.7D-01, -1.2D-12, r^2= 3.9D+00
MO Center= 2.6D-01, 3.7D-01, -2.7D-14, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.231542 5 H s 22 -1.231542 4 H s
9 1.165735 1 C pz 26 -0.711953 6 H s
28 0.711953 7 H s 18 0.408873 2 N pz
5 0.253926 1 C pz
22 1.231542 4 H s 24 -1.231542 5 H s
9 -1.165735 1 C pz 28 -0.711953 7 H s
26 0.711953 6 H s 18 -0.408873 2 N pz
5 -0.253926 1 C pz
Vector 13 Occ=0.000000D+00 E= 3.570776D-01
MO Center= -5.2D-01, 1.0D+00, -4.4D-13, r^2= 2.6D+00
MO Center= -5.2D-01, 1.0D+00, 3.9D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.779083 3 H s 7 1.442406 1 C px
24 -0.775480 5 H s 22 -0.775480 4 H s
22 -0.775480 4 H s 24 -0.775480 5 H s
3 0.308293 1 C px 16 -0.279779 2 N px
6 -0.266421 1 C s 15 0.245126 2 N s
Vector 14 Occ=0.000000D+00 E= 3.821130D-01
MO Center= -2.1D-01, -4.3D-01, -1.1D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -592,9 +530,9 @@ task scf property
18 0.955791 2 N pz 9 -0.903276 1 C pz
24 -0.852884 5 H s 22 0.852884 4 H s
14 0.261729 2 N pz
Vector 15 Occ=0.000000D+00 E= 4.500272D-01
MO Center= 2.0D-02, 2.6D-01, 5.0D-14, r^2= 2.5D+00
MO Center= 2.0D-02, 2.6D-01, 1.7D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.467766 1 C py 17 1.185692 2 N py
@ -602,44 +540,44 @@ task scf property
26 0.513205 6 H s 28 0.513205 7 H s
13 0.304274 2 N py 16 0.263857 2 N px
4 0.207184 1 C py 20 -0.196480 3 H s
Vector 16 Occ=0.000000D+00 E= 9.475520D-01
MO Center= -4.5D-02, 4.9D-01, 6.5D-15, r^2= 2.1D+00
MO Center= -4.5D-02, 4.9D-01, 3.7D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.191358 1 C pz 5 -0.669222 1 C pz
21 -0.530543 4 H s 23 0.530543 5 H s
27 0.316789 7 H s 25 -0.316789 6 H s
Vector 17 Occ=0.000000D+00 E= 9.778717D-01
MO Center= 1.4D-01, 6.4D-01, 5.3D-15, r^2= 1.9D+00
MO Center= 1.4D-01, 6.4D-01, 1.2D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.205749 1 C px 19 0.645240 3 H s
3 -0.616987 1 C px 8 -0.602107 1 C py
4 0.482270 1 C py 15 -0.290392 2 N s
23 -0.182480 5 H s 21 -0.182480 4 H s
21 -0.182480 4 H s 23 -0.182480 5 H s
25 0.174582 6 H s 27 0.174582 7 H s
Vector 18 Occ=0.000000D+00 E= 9.873206D-01
MO Center= 7.5D-02, 7.9D-01, -4.7D-15, r^2= 1.5D+00
MO Center= 7.5D-02, 7.9D-01, 3.6D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.113164 1 C py 4 -0.924767 1 C py
7 0.747221 1 C px 3 -0.371456 1 C px
15 0.319233 2 N s 23 -0.309582 5 H s
21 -0.309582 4 H s
Vector 19 Occ=0.000000D+00 E= 1.259216D+00
MO Center= 4.8D-02, 3.0D-02, -1.5D-12, r^2= 2.7D+00
MO Center= 4.8D-02, 3.0D-02, 3.4D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.512396 1 C pz 22 -0.945070 4 H s
24 0.945070 5 H s 5 -0.815081 1 C pz
27 -0.672602 7 H s 25 0.672602 6 H s
18 -0.661802 2 N pz 28 0.459385 7 H s
26 -0.459385 6 H s 23 -0.305529 5 H s
9 1.512396 1 C pz 24 0.945070 5 H s
22 -0.945070 4 H s 5 -0.815081 1 C pz
25 0.672602 6 H s 27 -0.672602 7 H s
18 -0.661802 2 N pz 26 -0.459385 6 H s
28 0.459385 7 H s 21 0.305529 4 H s
center of mass
--------------
@ -650,7 +588,7 @@ task scf property
82.041366847001 -3.638323981209 0.000000000000
-3.638323981209 17.823512633679 0.000000000000
0.000000000000 0.000000000000 78.671997791295
Mulliken analysis of the total density
--------------------------------------
@ -663,49 +601,49 @@ task scf property
5 H 1 0.79 0.48 0.32
6 H 1 0.71 0.46 0.25
7 H 1 0.71 0.46 0.25
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
1 1 0 0 -0.639214 0.000000 0.000000
1 0 1 0 0.237259 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -10.994111 0.000000 7.096194
2 1 1 0 1.787392 0.000000 3.722922
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -10.586845 0.000000 46.171099
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -9.210448 0.000000 10.514167
Parallel integral file used 2 records with 0 large values
Task times cpu: 0.2s wall: 0.3s
Parallel integral file used 4 records with 0 large values
Task times cpu: 0.1s wall: 0.2s
NWChem Input Module
-------------------
NWChem Property Module
----------------------
Methylamine...rhf/3-21g//Pople-Gordon standard geometry
NWChem SCF Module
-----------------
Methylamine...rhf/3-21g//Pople-Gordon standard geometry
ao basis = "ao basis"
functions = 28
@ -714,8 +652,8 @@ task scf property
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = ./methylamine.movecs
output vectors = ./methylamine.movecs
input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs
use symmetry = F
symmetry adapt = F
@ -732,18 +670,12 @@ task scf property
The SCF is already converged
Total SCF energy = -94.679444926650
Total SCF energy = -94.679444926652
Input for gennbo program written to file ./methylamine.gen.
Input for gennbo program written to file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.gen.
Task times cpu: 0.0s wall: 0.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -754,58 +686,11 @@ task scf property
------------------------------
create destroy get put acc scatter gather read&inc
calls: 200 200 2142 3100 1096 2 0 67
number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00
bytes total: 1.63e+06 1.08e+06 2.44e+05 4.48e+02 0.00e+00 5.36e+02
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: 89280 bytes
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.6" (2004), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please use the following citation when publishing results
obtained with NWChem:
T. P. Straatsma, E. Apra, T. L. Windus, E. J. Bylaska, W. de Jong,
S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, R. J. Harrison,
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, A. A. Auer, 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, M. Rosing, G. Sandrone, M. Stave, H. Taylor,
G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.6" (2004),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
Aggregate GFloating-point ops: 0.07
Aggregate GFLOPS (Real_time): 0.16
Aggregate GFLOPS (Proc_time): 0.32
Average GFLOPS: 0.16
Max GFLOPS: 0.16
Min GFLOPS: 0.16
Total times cpu: 0.2s wall: 0.5s
calls: 204 204 1310 572 1024 2 0 70
number of processes/call 1.23e+00 1.24e+00 1.10e+00 2.00e+00 0.00e+00
bytes total: 1.35e+06 4.37e+05 1.61e+05 4.48e+02 0.00e+00 5.60e+02
bytes remote: 2.06e+05 8.66e+04 6.82e+04 2.24e+02 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 52712 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -814,8 +699,47 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 32 15
maximum number of blocks 17 15
current total bytes 0 0
maximum total bytes 2199712 16001056
maximum total K-bytes 2200 16002
maximum total M-bytes 3 17
maximum total bytes 1060296 22509648
maximum total K-bytes 1061 22510
maximum total M-bytes 2 23
NWChem Input Module
-------------------
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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
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,
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.
Total times cpu: 0.1s wall: 0.2s

442
QA/tests/cosmo_h2o/cosmo_h2o.out
View file

@ -1,8 +1,9 @@
argument 1 = cosmo_h2o.nw
============================== echo of input deck ==============================
start cosmo_h2o
echo
title "h2o"
geometry nocenter noautosym
@ -28,116 +29,81 @@ end
Northwest Computational Chemistry Package (NWChem) 4.6
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998,
1999, 2000, 2001, 2002, 2003, 2004
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = m571
program = /home/bert/nwchem.latest.p2/bin/LINUX64/nwchem
date = Mon Dec 20 14:39:36 2004
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:27:12 2010
compiled = Mon Dec 20 14:35:08 PST 2004
source = /home/bert/nwchem.latest.p2
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = cosmo_h2o.nw
prefix = cosmo_h2o.
data base = ./cosmo_h2o.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo_h2o.db
status = startup
nproc = 1
nproc = 4
time left = -1s
batch job id = 184608
Memory information
------------------
heap = 39321601 doubles = 300.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 52428815 doubles = 400.0 Mbytes (within heap+stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
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
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = /scratch
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
NWChem Input Module
-------------------
h2o
---
@ -148,25 +114,25 @@ end
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 o 8.0000 0.00000000 0.00000000 -0.04860203
2 h 1.0000 0.75456554 0.00000000 0.52430107
3 h 1.0000 -0.75456554 0.00000000 0.52430107
Atomic Mass
-----------
o 15.994910
h 1.007825
Effective nuclear repulsion energy (a.u.) 9.2874668371
@ -175,20 +141,29 @@ end
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 1.2468145009
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 0.94741
2 Stretch 1 3 0.94741
3 Bend 2 1 3 105.58490
XYZ format geometry
-------------------
3
geometry
o 0.00000000 0.00000000 -0.04860203
h 0.75456554 0.00000000 0.52430107
h -0.75456554 0.00000000 0.52430107
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -215,7 +190,7 @@ end
library name resolved from: .nwchemrc
library file name is: </home/bert/nwchem.latest.p2/src/basis/libraries/>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
@ -229,21 +204,21 @@ end
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
@ -251,11 +226,11 @@ end
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
3 P 1.10000000E+00 1.000000
Summary of "ao basis" -> "" (cartesian)
@ -307,11 +282,11 @@ end
NWChem SCF Module
-----------------
h2o
ao basis = "ao basis"
functions = 25
@ -321,7 +296,7 @@ end
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./cosmo_h2o.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo_h2o.movecs
use symmetry = F
symmetry adapt = F
@ -335,14 +310,14 @@ end
Forming initial guess at 0.5s
Forming initial guess at 0.0s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.75081731
Non-variational initial energy
------------------------------
@ -351,9 +326,9 @@ end
2-e energy = 36.655964
HOMO = -0.474852
LUMO = 0.117559
Starting SCF solution at 0.6s
Starting SCF solution at 0.1s
@ -361,7 +336,7 @@ end
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
@ -370,27 +345,34 @@ end
#quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
Integral file = /scratch/cosmo_h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo_h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 3 Max. records in file = 21796
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -75.9892268446 8.38D-01 3.47D-01 0.6
2 -76.0214334273 1.75D-01 9.15D-02 0.6
3 -76.0235574625 1.41D-02 7.51D-03 0.7
4 -76.0235721773 1.96D-04 7.59D-05 0.7
5 -76.0235721798 7.16D-06 3.64D-06 0.7
COSMO solvation phase
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -76.0307190820 7.10D-02 3.27D-02 0.7
2 -76.0312666965 6.15D-03 2.77D-03 0.8
3 -76.0312707873 4.90D-04 2.40D-04 0.9
4 -76.0312708095 3.82D-05 1.87D-05 1.0
1 -75.9892268446 8.38D-01 3.47D-01 0.1
2 -76.0214334273 1.75D-01 9.15D-02 0.1
3 -76.0235574625 1.41D-02 7.51D-03 0.1
4 -76.0235721773 1.96D-04 7.59D-05 0.1
5 -76.0235721798 7.16D-06 3.64D-06 0.1
COSMO solvation phase
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -76.0307190820 7.10D-02 3.27D-02 0.1
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
2 -76.0312666965 6.15D-03 2.77D-03 0.1
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
3 -76.0312707873 4.90D-04 2.40D-04 0.1
printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz
4 -76.0312708095 3.82D-05 1.87D-05 0.2
COSMO solvation results
-----------------------
@ -404,11 +386,11 @@ end
------------------
Total SCF energy = -76.031270809541
One-electron energy = -123.391281533884
Two-electron energy = 37.994740238545
One-electron energy = -123.391281533885
Two-electron energy = 37.994740238546
Nuclear repulsion energy = 9.287466837077
Time for solution = 0.4s
Time for solution = 0.1s
Final eigenvalues
@ -430,72 +412,72 @@ end
13 1.4146
14 1.8005
15 1.8210
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.347292D+00
MO Center= 7.0D-16, 1.3D-16, 1.2D-01, r^2= 5.0D-01
MO Center= -1.9D-15, -8.6D-17, 1.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.471848 1 O s 6 0.425441 1 O s
1 -0.211284 1 O s
Vector 3 Occ=2.000000D+00 E=-7.130547D-01
MO Center= -3.3D-16, -6.3D-17, 1.5D-01, r^2= 7.5D-01
MO Center= 1.3D-15, -3.6D-17, 1.5D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.505453 1 O px 7 0.284195 1 O px
16 0.239017 2 H s 21 -0.239017 3 H s
Vector 4 Occ=2.000000D+00 E=-5.761578D-01
MO Center= -1.8D-16, 6.0D-17, -1.1D-01, r^2= 6.7D-01
MO Center= -4.7D-16, 8.4D-17, -1.1D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.558217 1 O pz 9 0.401384 1 O pz
6 -0.323244 1 O s 2 -0.152186 1 O s
Vector 5 Occ=2.000000D+00 E=-5.032345D-01
MO Center= -4.7D-17, -3.1D-16, -2.6D-02, r^2= 6.0D-01
MO Center= 7.8D-18, 1.6D-16, -2.6D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.635355 1 O py 8 0.504250 1 O py
Vector 6 Occ=0.000000D+00 E= 2.261109D-01
MO Center= -3.5D-15, -4.2D-17, 7.1D-01, r^2= 2.6D+00
MO Center= -6.0D-14, -8.7D-17, 7.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.415599 1 O s 22 -1.049102 3 H s
17 -1.049102 2 H s 9 0.503160 1 O pz
5 0.199578 1 O pz
Vector 7 Occ=0.000000D+00 E= 3.203393D-01
MO Center= 7.7D-15, 7.2D-18, 6.9D-01, r^2= 2.8D+00
MO Center= 6.1D-14, -3.0D-17, 6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.426387 2 H s 22 -1.426387 3 H s
7 -0.854955 1 O px 3 -0.327863 1 O px
Vector 8 Occ=0.000000D+00 E= 1.012435D+00
MO Center= 5.3D-14, -7.6D-17, 2.0D-01, r^2= 1.5D+00
MO Center= -2.3D-15, 2.5D-17, 2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.772154 2 H s 21 -0.772154 3 H s
17 -0.572040 2 H s 22 0.572040 3 H s
12 0.474676 1 O dxz 7 -0.433571 1 O px
21 0.772154 3 H s 16 -0.772154 2 H s
17 0.572040 2 H s 22 -0.572040 3 H s
12 -0.474676 1 O dxz 7 0.433571 1 O px
Vector 9 Occ=0.000000D+00 E= 1.086779D+00
MO Center= -4.6D-14, -4.5D-16, -4.7D-02, r^2= 1.3D+00
MO Center= 9.3D-15, -7.0D-16, -4.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.718110 1 O pz 9 -0.642242 1 O pz
6 0.444646 1 O s 21 -0.419326 3 H s
16 -0.419326 2 H s 10 -0.389590 1 O dxx
22 0.365020 3 H s 17 0.365020 2 H s
6 0.444646 1 O s 16 -0.419326 2 H s
21 -0.419326 3 H s 10 -0.389590 1 O dxx
17 0.365020 2 H s 22 0.365020 3 H s
2 -0.214489 1 O s 15 -0.198587 1 O dzz
Vector 10 Occ=0.000000D+00 E= 1.126082D+00
MO Center= 2.2D-15, 3.8D-16, 3.7D-02, r^2= 1.6D+00
MO Center= -6.4D-15, -2.4D-16, 3.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.523023 1 O s 2 -0.863146 1 O s
@ -503,60 +485,60 @@ end
16 0.605767 2 H s 22 -0.524457 3 H s
17 -0.524457 2 H s 13 -0.383966 1 O dyy
5 0.349579 1 O pz 15 -0.276331 1 O dzz
Vector 11 Occ=0.000000D+00 E= 1.160528D+00
MO Center= 3.1D-16, 3.7D-16, -5.2D-02, r^2= 1.1D+00
MO Center= -4.0D-16, 4.2D-16, -5.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.043217 1 O py 4 -0.964196 1 O py
Vector 12 Occ=0.000000D+00 E= 1.291111D+00
MO Center= 1.7D-14, -5.6D-17, 1.0D-02, r^2= 1.6D+00
MO Center= -1.1D-14, -3.7D-16, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.786324 1 O px 17 -1.011308 2 H s
22 1.011308 3 H s 3 -0.874649 1 O px
12 0.292403 1 O dxz 18 0.180175 2 H px
23 0.180175 3 H px
7 1.786324 1 O px 22 1.011308 3 H s
17 -1.011308 2 H s 3 -0.874649 1 O px
12 0.292403 1 O dxz 23 0.180175 3 H px
18 0.180175 2 H px
Vector 13 Occ=0.000000D+00 E= 1.414570D+00
MO Center= -2.9D-14, -4.7D-16, 4.7D-01, r^2= 1.4D+00
MO Center= 6.9D-15, 5.1D-16, 4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.583170 1 O s 2 -1.399477 1 O s
9 1.077270 1 O pz 22 -0.802569 3 H s
17 -0.802569 2 H s 10 -0.593338 1 O dxx
9 1.077270 1 O pz 17 -0.802569 2 H s
22 -0.802569 3 H s 10 -0.593338 1 O dxx
5 -0.423785 1 O pz 15 -0.348556 1 O dzz
16 -0.326509 2 H s 21 -0.326509 3 H s
Vector 14 Occ=0.000000D+00 E= 1.800484D+00
MO Center= 2.2D-15, 2.3D-16, 1.9D-01, r^2= 7.6D-01
MO Center= 4.3D-15, 5.7D-16, 1.9D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.168018 1 O dxy 19 0.348640 2 H py
24 -0.348640 3 H py
Vector 15 Occ=0.000000D+00 E= 1.821007D+00
MO Center= -8.8D-16, 3.8D-16, 5.1D-02, r^2= 8.2D-01
MO Center= 1.8D-15, 2.7D-17, 5.1D-02, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.821731 1 O s 15 -0.789986 1 O dzz
9 0.465094 1 O pz 2 -0.284520 1 O s
13 0.273294 1 O dyy 25 -0.257461 3 H pz
20 -0.257461 2 H pz 10 0.241754 1 O dxx
13 0.273294 1 O dyy 20 -0.257461 2 H pz
25 -0.257461 3 H pz 10 0.241754 1 O dxx
21 -0.226521 3 H s 16 -0.226521 2 H s
center of mass
--------------
x = -0.00000000 y = 0.00000000 z = 0.02931789
x = 0.00000000 y = 0.00000000 z = 0.02931789
moments of inertia (a.u.)
------------------
2.098117097590 0.000000000000 -0.000000000000
2.098117097590 0.000000000000 0.000000000000
0.000000000000 6.196445222521 0.000000000000
-0.000000000000 0.000000000000 4.098328124931
0.000000000000 0.000000000000 4.098328124931
Mulliken analysis of the total density
--------------------------------------
@ -565,36 +547,30 @@ end
1 O 8 8.72 2.00 0.89 2.90 0.89 2.01 0.03
2 H 1 0.64 0.48 0.11 0.04
3 H 1 0.64 0.48 0.11 0.04
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 10.000000
1 1 0 0 -0.000000 0.000000 0.000000
0 0 0 0 0.000000 0.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 0.924345 0.000000 1.246815
2 2 0 0 -2.964120 0.000000 4.066508
2 1 1 0 -0.000000 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 -5.319620 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -4.190134 0.000000 2.030795
Parallel integral file used 1 records with 0 large values
Task times cpu: 0.6s wall: 0.6s
NWChem Input Module
-------------------
Parallel integral file used 4 records with 0 large values
Task times cpu: 0.2s wall: 0.2s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -605,12 +581,11 @@ end
------------------------------
create destroy get put acc scatter gather read&inc
calls: 442 442 3174 2441 2107 0 0 0
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 2.48e+06 1.57e+06 4.66e+05 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 65000 bytes
calls: 452 452 2092 732 2013 0 0 54
number of processes/call 1.20e+00 1.26e+00 1.14e+00 0.00e+00 0.00e+00
bytes total: 2.08e+06 6.93e+05 3.43e+05 0.00e+00 0.00e+00 4.32e+02
bytes remote: 3.31e+05 1.39e+05 1.75e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 41000 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -619,48 +594,47 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 32 14
maximum number of blocks 17 14
current total bytes 0 0
maximum total bytes 1650384 16000984
maximum total K-bytes 1651 16001
maximum total M-bytes 2 17
maximum total bytes 1060264 22509480
maximum total K-bytes 1061 22510
maximum total M-bytes 2 23
NWChem Input Module
-------------------
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.6" (2004), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
T. P. Straatsma, E. Apra, T. L. Windus, E. J. Bylaska, W. de Jong,
S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, R. J. Harrison,
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, A. A. Auer, 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, M. Rosing, G. Sandrone, M. Stave, H. Taylor,
G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.6" (2004),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
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.
Total times cpu: 1.0s wall: 1.1s
Total times cpu: 0.2s wall: 0.3s

1
QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.nw
View file

@ -1,3 +1,4 @@
echo
title "Trichloroethene BLYP/DZVP2 solvated (UA Radii)"
start trichloro

712
QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out
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File diff suppressed because it is too large Load diff

1
QA/tests/crown/crown_md.nw
View file

@ -1,3 +1,4 @@
echo
memory noverify heap 1 mb stack 48 mb global 24 mb
start crown_job

1
QA/tests/dft_bsse/dft_bsse.nw
View file

@ -1,3 +1,4 @@
echo
start dft_bsse
charge 0

13354
QA/tests/dft_cr2/dft_cr2.out
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5232
QA/tests/dft_feco5/dft_feco5.out
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3115
QA/tests/dft_he2+/dft_he2+.out
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3106
QA/tests/dft_li2freq/dft_li2freq.out
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818
QA/tests/dft_meta/dft_meta.out
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4022
QA/tests/dft_mpw1k/dft_mpw1k.out
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1645
QA/tests/dft_mpwb1khf/dft_mpwb1khf.out
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2232
QA/tests/dft_ozone/dft_ozone.out
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1
QA/tests/dft_sicperth2o/dft_sicperth2o.nw
View file

@ -1,3 +1,4 @@
echo
title "h2o_sicpert"

2673
QA/tests/dft_siosi3/dft_siosi3.out
View file

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1
QA/tests/dft_x/dft_x.nw
View file

@ -1,3 +1,4 @@
echo
start bett
geometry

6537
QA/tests/dft_x/dft_x.out
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1610
QA/tests/dielsalder/dielsalder.out
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1
QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw
View file

@ -1,3 +1,4 @@
echo
# calculation for methane dimer Grimme JCC 2004
# with BLYP/TZVP2P

1
QA/tests/dntmc_h2o_nh3/dntmc_h2o_nh3.nw
View file

@ -1,3 +1,4 @@
echo
start
MEMORY 1000 mb

564
QA/tests/dplot/dplot.out
View file

@ -41,6 +41,7 @@ pspw
simulation_cell
ngrid 16 16 16
boundary_conditions aperiodic
SC 20.0
end
end
set nwpw:minimizer 2
@ -52,7 +53,7 @@ pspw
orbital 1 orb1.cube
end
end
task pspw dplot
task pspw pspw_dplot
================================================================================
@ -60,7 +61,7 @@ task pspw dplot
Northwest Computational Chemistry Package (NWChem) 4.0
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
@ -68,78 +69,43 @@ task pspw dplot
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = wv02696.emsl.pnl.gov
program = nwchem
date = Tue Jan 29 00:12:07 2002
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:27:47 2010
compiled = Mon Jan 28 23:33:52 PST 2002
source = /home/bylaska/nwchem/nwchem
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = dplot.nw
prefix = dplot.
data base = ./dplot.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.db
status = startup
nproc = 1
nproc = 4
time left = -1s
@ -147,19 +113,19 @@ task pspw dplot
Memory information
------------------
heap = 8847354 doubles = 67.5 Mbytes
stack = 2949107 doubles = 22.5 Mbytes
global = 11796484 doubles = 90.0 Mbytes (within heap+stack)
total = 11796461 doubles = 90.0 Mbytes
verify = yes
hardfail = no
heap = 2949121 doubles = 22.5 Mbytes
stack = 2949121 doubles = 22.5 Mbytes
global = 5898240 doubles = 45.0 Mbytes (distinct from heap & stack)
total = 11796482 doubles = 90.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -168,9 +134,8 @@ task pspw dplot
-------------------
dplot testing
-------------
dplot testing
-------------
Geometry "geometry" -> ""
@ -196,6 +161,16 @@ task pspw dplot
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
Be 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/>
Basis "ao basis" -> "" (cartesian)
-----
Be (Beryllium)
@ -248,7 +223,7 @@ task pspw dplot
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./ttt.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ttt.movecs
use symmetry = F
symmetry adapt = F
@ -261,7 +236,7 @@ task pspw dplot
Forming initial guess at 0.5s
Forming initial guess at 0.0s
Superposition of Atomic Density Guess
@ -279,7 +254,7 @@ task pspw dplot
LUMO = 0.082435
Starting SCF solution at 0.8s
Starting SCF solution at 0.1s
@ -287,35 +262,38 @@ task pspw dplot
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
#quartets = 2.310E+02 #integrals = 1.797E+03 #direct = 0.0% #cached =100.0%
#quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0%
Integral file = ./dplot.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 4029
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -14.5669422195 7.37E-03 6.58E-03 0.9
2 -14.5669443615 1.67E-06 1.63E-06 0.9
1 -14.5669422195 7.37D-03 6.58D-03 0.1
2 -14.5669443615 1.67D-06 1.63D-06 0.1
Final RHF results
------------------
Total SCF energy = -14.566944361468
One-electron energy = -19.111901513005
Two-electron energy = 4.544957151538
Total SCF energy = -14.566944361467
One-electron energy = -19.111901513009
Two-electron energy = 4.544957151542
Nuclear repulsion energy = 0.000000000000
Time for solution = 0.3s
Time for solution = 0.0s
Final eigenvalues
@ -338,77 +316,79 @@ task pspw dplot
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000E+00 E=-3.015381E-01
MO Center= -1.8E-16, -7.5E-18, 1.5E-16, r^2= 2.1E+00
Vector 2 Occ=2.000000D+00 E=-3.015381D-01
MO Center= 9.6D-17, -1.5D-17, 3.2D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.764064 1 Be s 2 0.252065 1 Be s
1 -0.220957 1 Be s
Vector 3 Occ=0.000000E+00 E= 8.224090E-02
MO Center= -5.7E-17, 4.3E-18, 1.6E-17, r^2= 3.4E+00
Vector 3 Occ=0.000000D+00 E= 8.224090D-02
MO Center= -2.9D-17, 6.5D-17, 1.6D-18, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.795611 1 Be py 4 0.262747 1 Be py
8 0.580872 1 Be py 9 -0.400132 1 Be pz
7 -0.383703 1 Be px 4 0.191831 1 Be py
Vector 4 Occ=0.000000E+00 E= 8.224090E-02
MO Center= 2.8E-16, 1.3E-17, 7.8E-17, r^2= 3.4E+00
Vector 4 Occ=0.000000D+00 E= 8.224090D-02
MO Center= -1.9D-16, -2.1D-16, -1.8D-17, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.793585 1 Be px 3 0.262078 1 Be px
7 0.609982 1 Be px 8 0.501986 1 Be py
3 0.201444 1 Be px 4 0.165779 1 Be py
Vector 5 Occ=0.000000E+00 E= 8.224090E-02
MO Center= 9.1E-17, 4.0E-17, -2.4E-16, r^2= 3.4E+00
Vector 5 Occ=0.000000D+00 E= 8.224090D-02
MO Center= 9.6D-17, -1.0D-16, -2.7D-16, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.792024 1 Be pz 5 0.261563 1 Be pz
9 0.681148 1 Be pz 7 -0.354174 1 Be px
8 0.235253 1 Be py 5 0.224947 1 Be pz
Vector 6 Occ=0.000000E+00 E= 4.389411E-01
MO Center= 1.3E-15, -3.5E-16, -1.8E-15, r^2= 3.8E+00
Vector 6 Occ=0.000000D+00 E= 4.389411D-01
MO Center= -1.5D-15, 1.5D-16, -9.4D-16, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 2.135894 1 Be s 6 -1.906160 1 Be s
Vector 7 Occ=0.000000E+00 E= 4.643612E-01
MO Center= -2.4E-16, 3.9E-17, 1.8E-15, r^2= 3.0E+00
Vector 7 Occ=0.000000D+00 E= 4.643612D-01
MO Center= 8.8D-17, -2.2D-16, -1.0D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 1.309959 1 Be pz 9 -1.072186 1 Be pz
4 1.313575 1 Be py 8 -1.075145 1 Be py
Vector 8 Occ=0.000000E+00 E= 4.643612E-01
MO Center= 9.3E-17, 4.7E-18, 9.8E-17, r^2= 3.0E+00
Vector 8 Occ=0.000000D+00 E= 4.643612D-01
MO Center= -5.5D-17, 4.4D-17, 5.1D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.283848 1 Be py 8 -1.050814 1 Be py
3 0.303067 1 Be px 7 -0.248057 1 Be px
5 1.272254 1 Be pz 9 -1.041324 1 Be pz
3 -0.338725 1 Be px 7 0.277242 1 Be px
Vector 9 Occ=0.000000E+00 E= 4.643612E-01
MO Center= -1.1E-15, 3.6E-16, -1.6E-16, r^2= 3.0E+00
Vector 9 Occ=0.000000D+00 E= 4.643612D-01
MO Center= 1.4D-15, -8.8D-17, 3.2D-16, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.275328 1 Be px 7 -1.043840 1 Be px
4 -0.299498 1 Be py 8 0.245135 1 Be py
5 0.155313 1 Be pz
3 1.270443 1 Be px 7 -1.039842 1 Be px
5 0.344048 1 Be pz 9 -0.281599 1 Be pz
Vector 10 Occ=0.000000E+00 E= 1.068860E+00
MO Center= -2.8E-17, -8.7E-17, 8.2E-18, r^2= 1.2E+00
Vector 10 Occ=0.000000D+00 E= 1.068860D+00
MO Center= -1.9D-17, 4.0D-16, -1.5D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957145 1 Be dyy 15 -0.729381 1 Be dzz
10 -0.227764 1 Be dxx
11 1.459023 1 Be dxy 14 0.928851 1 Be dyz
Vector 11 Occ=0.000000E+00 E= 1.068860E+00
MO Center= -1.4E-16, 2.6E-17, 2.5E-17, r^2= 1.2E+00
Vector 11 Occ=0.000000D+00 E= 1.068860D+00
MO Center= -3.9D-17, 1.6D-16, 3.2D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.973716 1 Be dxx 15 -0.684108 1 Be dzz
13 -0.289608 1 Be dyy
14 1.436665 1 Be dyz 11 -0.930143 1 Be dxy
12 -0.211795 1 Be dxz
Vector 12 Occ=0.000000E+00 E= 1.068860E+00
MO Center= 1.2E-16, 3.7E-17, -1.1E-16, r^2= 1.2E+00
Vector 12 Occ=0.000000D+00 E= 1.068860D+00
MO Center= -2.9D-16, -2.0D-16, 3.2D-17, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.635368 1 Be dxz 14 0.568202 1 Be dyz
12 1.686330 1 Be dxz 14 0.196345 1 Be dyz
13 0.176376 1 Be dyy 15 -0.158253 1 Be dzz
center of mass
@ -447,10 +427,10 @@ task pspw dplot
2 0 0 2 -5.254088 0.000000 0.000000
Parallel integral file used 1 records with 0 large values
Parallel integral file used 4 records with 0 large values
Task times cpu: 0.9s wall: 1.0s
Task times cpu: 0.1s wall: 0.1s
NWChem Input Module
@ -466,7 +446,7 @@ X -5.66918 5.66918 10
Y -5.66918 5.66918 10
Z -5.66918 5.66918 10
Total number of grid points = 1331
Total number of grid points = 1331
1-st set of MOs : ttt.movecs
Output is written to : lumo.cube
@ -475,13 +455,11 @@ Z -5.66918 5.66918 10
Spin : TOTAL
The density is computed using all orbitals
The density is computed on the specified grid
Read molecular orbitals from ttt.movecs
max element 33.4084554022157
Aproximate Charge = 0.00
Task times cpu: 0.1s wall: 0.1s
Task times cpu: 0.0s wall: 0.0s
NWChem Input Module
@ -492,181 +470,191 @@ Z -5.66918 5.66918 10
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman manifold implementation) ] *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.00 06/01/00 *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Tue Jan 29 00:12:08 2002 <<<
>>> JOB STARTED AT Mon Oct 25 15:27:47 2010 <<<
================ input data ========================
library name resolved from: compiled reference
library file name is: </home/bylaska/nwchem/nwchem/src/nwpw/libraryps/>
Generating 1d pseudopotential for Be
Creating datafile for Kleinman-Bylander input: ./Be.psp
+ Appending pseudopotentials: s thru p
+ Appending pseudowavefunctions: s thru p
library name resolved from: .nwchemrc
NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/nwpw/libraryps/>
Generating 1d pseudopotential for Be
Generated formatted_filename: ./Be.vpp
Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Be.vpp
random planewave guess, initial psi:dplot.movecs
- spin, nalpha, nbeta: 1 1 0
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs
Warning - Gram-Schmidt being performed on psi: 1.00000000000000 0.876612861312376 1.00000000000000 0.123387138687624
Generated formatted atomic orbitals, filename: ./Be.aorb
lcao guess, initial psi:dplot.movecs
- spin, nalpha, nbeta: 1 1 0
number of processors used: 1
number of processors used: 4
processor grid : 4 x 1
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
boundary conditions = aperiodic (version4)
electron spin = restricted
exchange-correlation = Vosko et al parameterization
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: Be core charge: 2.0 lmax=1
highest angular component : 1
local potential used : 1
number of non-local projections: 1
1: Be core charge: 2.0000 lmax= 1
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
aperiodic cutoff radius : 1.000
cutoff = 1.219 1.219
total charge: 0
total charge: 0.000
atomic composition:
Be: 1
Be : 1
position of ions (au):
1 Be ( 0.00000 0.00000 0.00000 ) - atomic mass= 9.012
G.C. ( 0.00000 0.00000 0.00000 )
C.O.M. ( 0.00000 0.00000 0.00000 )
number of active electrons: spin up= 1 spin down= 1 (fourier space)
number of electrons: spin up= 1 ( 1 per task) down= 1 ( 1 per task) (fourier space)
number of orbitals : spin up= 1 ( 1 per task) down= 1 ( 1 per task) (fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 20.000 0.000 0.000 >
a2=< 0.000 20.000 0.000 >
a3=< 0.000 0.000 20.000 >
reciprocal: b1=< 0.314 0.000 0.000 >
b2=< 0.000 0.314 0.000 >
b3=< 0.000 0.000 0.314 >
volume : 8000.0
density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task)
wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task)
lattice: a= 20.000 b= 20.000 c= 20.000
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 8000.0
density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task)
wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density) 0.100E-03 (ion)
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
======================
= energy calculation =
======================
== Energy Calculation ==
================ lmbfgs iteration ==================
>>> ITERATION STARTED AT Tue Jan 29 00:12:23 2002 <<<
- 5 steepest descent iterations performed
10 -0.9863051415E+00 -0.11617E-07 0.77429E-05
20 -0.9863051450E+00 -0.35017E-08 0.59255E-11
*** tolerance ok. iteration terminated.
>>> ITERATION ENDED AT Tue Jan 29 00:12:27 2002 <<<
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Mon Oct 25 15:27:47 2010 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.9856016823E+00 -0.17848E-02 0.20320E-01
- 10 steepest descent iterations performed
20 -0.9863050853E+00 -0.92479E-07 0.16972E-05
30 -0.9863051065E+00 -0.21172E-07 0.36062E-10
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Mon Oct 25 15:27:47 2010 <<<
============= summary of results =================
== Summary Of Results ==
number of electrons: spin up= 1.00000 down= 1.00000 (real space)
total energy : -0.9863051450E+00 ( -0.98631E+00/ion)
total orbital energy: -0.4095508293E+00 ( -0.40955E+00/electron)
hartree energy : 0.6867468817E+00 ( 0.68675E+00/electron)
exc-corr energy : -0.3649301418E+00 ( -0.36493E+00/electron)
total energy : -0.9863051065E+00 ( -0.98631E+00/ion)
total orbital energy: -0.4095673428E+00 ( -0.40957E+00/electron)
hartree energy : 0.6867272199E+00 ( 0.68673E+00/electron)
exc-corr energy : -0.3649199605E+00 ( -0.36492E+00/electron)
ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion)
K.S. kinetic energy : 0.2898185986E+00 ( 0.28982E+00/electron)
K.S. V_l energy : -0.1905289045E+01 ( -0.19053E+01/electron)
K.S. V_nl energy : 0.3073485616E+00 ( 0.30735E+00/electron)
K.S. V_Hart energy : 0.1373493763E+01 ( 0.13735E+01/electron)
K.S. V_xc energy : -0.4749227078E+00 ( -0.47492E+00/electron)
Virial Coefficient : -0.2413128182E+01
kinetic (planewave) : 0.2898001077E+00 ( 0.28980E+00/electron)
V_local (planewave) : -0.1905252387E+01 ( -0.19053E+01/electron)
V_nl (planewave) : 0.3073399133E+00 ( 0.30734E+00/electron)
V_Coul (planewave) : 0.1373454440E+01 ( 0.13735E+01/electron)
V_xc. (planewave) : -0.4749094167E+00 ( -0.47491E+00/electron)
Virial Coefficient : -0.2413275330E+01
orbital energies:
-0.2047754E+00 ( -5.572eV)
-0.2047837E+00 ( -5.572eV)
Total PSPW energy : -0.9863051450E+00
Total PSPW energy : -0.9863051065E+00
=== Spin Contamination ===
<Sexact^2> = 0.
<S^2> = 0.
<Sexact^2> = 0.00000000000000
<S^2> = 0.00000000000000
== Center of Charge ==
spin up ( -0.0004, -0.0004, -0.0004 )
spin down ( -0.0004, -0.0004, -0.0004 )
total ( -0.0004, -0.0004, -0.0004 )
spin up ( 0.0000, 0.0000, 0.0000 )
spin down ( 0.0000, 0.0000, 0.0000 )
total ( 0.0000, 0.0000, 0.0000 )
ionic ( 0.0000, 0.0000, 0.0000 )
crystal ( 0.0000, 0.0000, 0.0000 )
== Molecular Dipole ==
== Crystal Dipole ==
mu = ( 0.0009, 0.0009, 0.0009 ) au
|mu| = 0.0016 au, 0.0040 Debye
mu = ( -0.0001, 0.0000, -0.0001 ) au
|mu| = 0.0001 au, 0.0003 Debye
========================
= Gradient calculation =
========================
== Molecular Dipole wrt Center of Mass ==
mu = ( -0.0001, 0.0000, -0.0001 ) au
|mu| = 0.0001 au, 0.0003 Debye
output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs
Translation force removed: ( 0.00000 0.00000 0.00000)
== Timing ==
cputime in seconds
prologue : 0.341575E+00
main loop : 0.222914E+00
epilogue : 0.326800E-02
total : 0.567757E+00
cputime/step: 0.301235E-02 ( 74 evalulations, 21 linesearches)
============= Ion Gradients =================
Ion Positions:
1 Be ( 0.00000 0.00000 0.00000 )
Ion Forces:
1 Be ( 0.00000 0.00000 0.00000 )
C.O.M. ( 0.00000 0.00000 0.00000 )
===============================================
|F|= 0.0000000000E+00
Time spent doing total step
FFTs : 0.103489E+00 0.139850E-02
dot products : 0.391559E-02 0.529134E-04
geodesic : 0.300598E-01 0.406213E-03
ffm_dgemm : 0.128561E-02 0.173731E-04
fmf_dgemm : 0.112568E-01 0.152119E-03
m_diagonalize : 0.524980E-03 0.709432E-05
- m_tredq : 0.000000E+00 0.000000E+00
- m_getdiags : 0.000000E+00 0.000000E+00
- m_tqliq : 0.000000E+00 0.000000E+00
- m_eigsrt : 0.000000E+00 0.000000E+00
exchange correlation : 0.286160E-01 0.386702E-03
local pseudopotentials : 0.450850E-03 0.609256E-05
non-local pseudopotentials : 0.777411E-02 0.105056E-03
hartree potentials : 0.000000E+00 0.000000E+00
ion-ion interaction : 0.000000E+00 0.000000E+00
structure factors : 0.175714E-03 0.237452E-05
phase factors : 0.905991E-05 0.122431E-06
masking and packing : 0.145559E-01 0.196702E-03
queue fft : 0.121029E-01 0.163553E-03
queue fft (serial) : 0.408852E-02 0.552503E-04
queue fft (message passing): 0.760580E-02 0.102781E-03
HFX potential : 0.000000E+00 0.000000E+00
qmmm LJ : 0.000000E+00 0.000000E+00
qmmm residual Q : 0.000000E+00 0.000000E+00
>>> JOB COMPLETED AT Mon Oct 25 15:27:47 2010 <<<
-----------------
cputime in seconds
prologue : 14.717444
main loop : 3.776844
epilogue : 0.015302
total : 18.50959
cputime/step: 0.121833677 ( 31 evalulations, 11 line searches)
-------------------------------
Time spent doing:
FFTs : 3.414202 0.110135548
dot products : 0.022064 0.000711741935
geodesic : 0. 0.
exchange correlation : 0.6339 0.0204483871
local pseudopotentials : 0.01025 0.000330645161
non-local pseudopotentials : 0.143702 0.00463554839
hartree potentials : 0. 0.
structure factors : 0.048894 0.00157722581
masking and packing : 0.187812 0.00605845161
>>> JOB COMPLETED AT Tue Jan 29 00:12:27 2002 <<<
Task times cpu: 18.3s wall: 18.5s
Task times cpu: 0.6s wall: 0.6s
NWChem Input Module
@ -686,18 +674,26 @@ Translation force removed: ( 0.00000 0.00000 0.00000)
* *
****************************************************
>>> JOB STARTED AT Tue Jan 29 00:12:27 2002 <<<
>>> JOB STARTED AT Mon Oct 25 15:27:47 2010 <<<
============ PSPW DPLOT input data =================
number of processors used: 1
input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs
number of processors used: 4
parallel mapping : hilbert
parallel mapping : balanced
options:
boundary conditions = aperiodic (version4)
number of electrons: spin up= 1 spin down= 1 ( fourier space)
ncell = 0 0 0
position tolerance = 0.100000E-02
origin=< 0.000 0.000 0.000 >
supercell:
lattice: a1=< 20.000 0.000 0.000 >
a2=< 0.000 20.000 0.000 >
@ -706,26 +702,20 @@ Translation force removed: ( 0.00000 0.00000 0.00000)
b2=< 0.000 0.314 0.000 >
b3=< 0.000 0.000 0.314 >
volume : 8000.0
density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task)
wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task)
density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task)
wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task)
writing total density to filename: total.cube
writing orbital 1 to filename: orb1.cube
writing orbital 1 to filename: orb1.cube
-----------------
cputime in seconds
total : 0.300278
>>> JOB COMPLETED AT Tue Jan 29 00:12:27 2002 <<<
Task times cpu: 0.3s wall: 0.3s
NWChem Input Module
-------------------
total : 3.755497932434082E-002
>>> JOB COMPLETED AT Mon Oct 25 15:27:47 2010 <<<
Task times cpu: 0.0s wall: 0.0s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -736,11 +726,11 @@ Translation force removed: ( 0.00000 0.00000 0.00000)
------------------------------
create destroy get put acc scatter gather read&inc
calls: 91 91 652 490 176 0 0 0
bytes total: 2.39e+05 1.09e+05 7.76e+04 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 23400 bytes
calls: 92 92 375 196 123 0 0 9
number of processes/call 1.11e+00 1.18e+00 1.10e+00 0.00e+00 0.00e+00
bytes total: 1.93e+05 6.66e+04 1.63e+04 0.00e+00 0.00e+00 7.20e+01
bytes remote: 9.47e+03 6.46e+03 6.08e+02 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 20280 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -749,58 +739,50 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 96 29
maximum number of blocks 261 24
current total bytes 0 0
maximum total bytes 1395516 14487388
maximum total K-bytes 1396 14488
maximum total M-bytes 2 15
maximum total bytes 1219024 22509192
maximum total K-bytes 1220 22510
maximum total M-bytes 2 23
Format used : Gaussian9x Cube
Format used : Gaussian9x Cube
NWChem Input Module
-------------------
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.0.1" (2001), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska,
G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood,
H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju,
R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas,
J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.0.1" (2001),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
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.
REFERENCES
----------
Where appropriate, please cite the following reference(s)
when publishing results obtained with NWChem:
1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison,
R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols,
H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha,
"Parallel Computational Chemistry Made Easier: The Development of NWChem,"
Int. J. Quantum Chem. Symposium 29, 475-483 (1995).
Total times cpu: 19.7s wall: 20.1s
Total times cpu: 0.7s wall: 0.8s
Format used : Gaussian9x Cube

485
QA/tests/esp/esp.out
View file

@ -1,5 +1,5 @@
argument 1 = esp.nw
============================== echo of input deck ==============================
@ -50,89 +50,53 @@ task esp
Northwest Computational Chemistry Package (NWChem) 5.0
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998,
1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = h5
program = /home/d3p307/nwchem/bin/LINUX64/nwchem
date = Wed Aug 9 09:46:12 2006
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:27:39 2010
compiled = Wed Aug 9 09:44:29 PDT 2006
source = /home/d3p307/nwchem
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = esp.nw
prefix = esp.
data base = ./esp.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp.db
status = startup
nproc = 2
nproc = 4
time left = -1s
@ -140,27 +104,27 @@ task esp
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
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
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
@ -169,13 +133,13 @@ task esp
------
auto-z
------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.13469819 0.01135064 -0.79334376
@ -187,14 +151,14 @@ task esp
7 H 1.0000 -0.85621877 1.89747777 0.02345031
8 S 16.0000 0.12398459 -0.78224976 0.80829573
9 H 1.0000 0.02540731 -2.02583360 0.34584145
Atomic Mass
-----------
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 107.6002871063
@ -203,14 +167,14 @@ task esp
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 1.08924
@ -246,8 +210,8 @@ task esp
31 Torsion 5 1 8 9 -179.94498
32 Torsion 6 5 1 8 60.11552
33 Torsion 7 5 1 8 -60.07668
XYZ format geometry
-------------------
9
@ -261,7 +225,7 @@ task esp
H -0.85621877 1.89747777 0.02345031
S 0.12398459 -0.78224976 0.80829573
H 0.02540731 -2.02583360 0.34584145
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -305,6 +269,9 @@ task esp
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
@ -314,9 +281,9 @@ task esp
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
C (Carbon)
----------
Exponent Coefficients
@ -327,21 +294,21 @@ task esp
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 D 8.00000000E-01 1.000000
S (Sulphur)
-----------
Exponent Coefficients
@ -352,35 +319,35 @@ task esp
1 S 2.12711000E+02 0.238487
1 S 6.79896000E+01 0.483307
1 S 2.30515000E+01 0.338074
2 S 4.23735000E+02 -0.002377
2 S 1.00710000E+02 -0.031693
2 S 3.21599000E+01 -0.113317
2 S 1.18079000E+01 0.056090
2 S 4.63110000E+00 0.592255
2 S 1.87025000E+00 0.455006
3 P 4.23735000E+02 0.004061
3 P 1.00710000E+02 0.030681
3 P 3.21599000E+01 0.130452
3 P 1.18079000E+01 0.327205
3 P 4.63110000E+00 0.452851
3 P 1.87025000E+00 0.256042
4 S 2.61584000E+00 -0.250374
4 S 9.22167000E-01 0.066957
4 S 3.41287000E-01 1.054510
5 P 2.61584000E+00 -0.014511
5 P 9.22167000E-01 0.310263
5 P 3.41287000E-01 0.754483
6 S 1.17167000E-01 1.000000
7 P 1.17167000E-01 1.000000
8 D 6.50000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
@ -394,8 +361,8 @@ task esp
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 61
@ -405,7 +372,7 @@ task esp
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./esp.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp.movecs
use symmetry = F
symmetry adapt = F
@ -422,12 +389,12 @@ task esp
Forming initial guess at 0.1s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -475.76558448
Non-variational initial energy
------------------------------
@ -436,9 +403,9 @@ task esp
2-e energy = 281.689142
HOMO = -0.279370
LUMO = 0.069197
Starting SCF solution at 0.6s
Starting SCF solution at 0.3s
@ -446,40 +413,40 @@ task esp
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
Integral file = ./esp.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 30 Max. records in file = 186822
Max. records in memory = 16 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
#quartets = 1.326D+05 #integrals = 1.786D+06 #direct = 0.0% #cached =100.0%
File balance: exchanges= 0 moved= 0 time= 0.0
File balance: exchanges= 4 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -476.6977387392 6.18D-01 1.41D-01 1.2
2 -476.7316198979 1.96D-01 4.48D-02 1.3
3 -476.7348940111 1.11D-02 3.29D-03 1.4
4 -476.7349087672 7.80D-05 2.09D-05 1.6
1 -476.6977387392 6.18D-01 1.41D-01 0.6
2 -476.7316198979 1.96D-01 4.48D-02 0.6
3 -476.7348940111 1.11D-02 3.29D-03 0.7
4 -476.7349087672 7.80D-05 2.09D-05 0.8
Final RHF results
------------------
Total SCF energy = -476.734908767212
One-electron energy = -869.242531172131
Two-electron energy = 284.907335298666
Total SCF energy = -476.734908767213
One-electron energy = -869.242531172190
Two-electron energy = 284.907335298725
Nuclear repulsion energy = 107.600287106252
Time for solution = 1.1s
Time for solution = 0.6s
Final eigenvalues
@ -513,10 +480,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0
25 0.3701
26 0.5314
27 0.5472
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 8 Occ=2.000000D+00 E=-1.072123D+00
MO Center= -6.4D-02, 1.7D-01, -3.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -524,7 +491,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
46 0.317634 8 S s 2 0.265880 1 C s
6 0.247719 1 C s 23 0.192903 5 C s
27 0.168104 5 C s 42 -0.167650 8 S s
Vector 9 Occ=2.000000D+00 E=-9.478366D-01
MO Center= -5.9D-03, 2.6D-01, -6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -532,7 +499,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
46 0.449730 8 S s 27 -0.260126 5 C s
23 -0.254885 5 C s 42 -0.230276 8 S s
50 0.186893 8 S s
Vector 10 Occ=2.000000D+00 E=-8.192700D-01
MO Center= -8.4D-02, 1.9D-01, -5.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -540,7 +507,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
6 0.302272 1 C s 46 -0.302096 8 S s
2 0.241461 1 C s 27 -0.198309 5 C s
50 -0.167668 8 S s 23 -0.160534 5 C s
Vector 11 Occ=2.000000D+00 E=-6.293042D-01
MO Center= -1.2D-01, 5.4D-01, -7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -548,7 +515,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
3 0.338527 1 C px 24 0.265725 5 C px
7 0.174615 1 C px 16 0.167664 2 H s
18 -0.167458 3 H s
Vector 12 Occ=2.000000D+00 E=-6.188525D-01
MO Center= -6.8D-02, 3.0D-01, -4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -556,7 +523,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
48 0.323682 8 S py 26 0.247700 5 C pz
5 0.232779 1 C pz 20 -0.183566 4 H s
60 -0.163057 9 H s 61 -0.152258 9 H s
Vector 13 Occ=2.000000D+00 E=-5.403535D-01
MO Center= -5.8D-02, 8.8D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -564,7 +531,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
26 0.314548 5 C pz 4 -0.237235 1 C py
25 0.194014 5 C py 48 -0.169424 8 S py
30 0.168180 5 C pz 46 -0.159512 8 S s
Vector 14 Occ=2.000000D+00 E=-5.156756D-01
MO Center= -8.2D-02, 1.0D+00, -5.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -573,7 +540,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
28 0.208277 5 C px 37 0.199167 6 H s
39 -0.198948 7 H s 38 0.171010 6 H s
40 -0.170813 7 H s 7 -0.163231 1 C px
Vector 15 Occ=2.000000D+00 E=-5.012135D-01
MO Center= -5.6D-02, 2.0D-01, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -582,7 +549,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
25 0.312135 5 C py 61 -0.207797 9 H s
60 -0.181696 9 H s 8 -0.179933 1 C py
29 0.164532 5 C py 20 0.157604 4 H s
Vector 16 Occ=2.000000D+00 E=-4.536593D-01
MO Center= 6.6D-02, -4.3D-01, 4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -591,14 +558,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0
5 -0.276811 1 C pz 46 0.215533 8 S s
45 -0.198238 8 S pz 53 0.190955 8 S pz
9 -0.189179 1 C pz
Vector 17 Occ=2.000000D+00 E=-3.535646D-01
MO Center= 1.0D-01, -7.4D-01, 6.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.662532 8 S px 51 0.442535 8 S px
43 -0.248264 8 S px
Vector 18 Occ=0.000000D+00 E= 1.740067D-01
MO Center= 5.9D-02, -5.5D-01, 4.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -608,7 +575,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
53 0.385218 8 S pz 17 -0.385115 2 H s
19 -0.384415 3 H s 21 -0.341502 4 H s
48 -0.310471 8 S py 9 0.276122 1 C pz
Vector 19 Occ=0.000000D+00 E= 2.359748D-01
MO Center= 4.6D-02, -9.1D-01, 3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -618,7 +585,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
8 -0.559451 1 C py 52 0.459037 8 S py
21 0.429225 4 H s 9 0.381831 1 C pz
30 0.326130 5 C pz 38 -0.279362 6 H s
Vector 20 Occ=0.000000D+00 E= 2.614616D-01
MO Center= -1.0D-01, 6.5D-01, -6.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -628,7 +595,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
17 -0.854842 2 H s 38 -0.735034 6 H s
40 -0.734049 7 H s 52 0.658602 8 S py
6 0.489372 1 C s 8 -0.433425 1 C py
Vector 21 Occ=0.000000D+00 E= 2.906077D-01
MO Center= -1.8D-01, 4.2D-03, -1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -638,7 +605,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
40 -0.567803 7 H s 51 0.311340 8 S px
3 -0.282994 1 C px 28 -0.279286 5 C px
9 0.226981 1 C pz
Vector 22 Occ=0.000000D+00 E= 2.935499D-01
MO Center= -1.1D-01, 7.8D-01, -7.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -648,7 +615,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
40 -1.049416 7 H s 38 -1.048219 6 H s
9 0.556157 1 C pz 30 0.317898 5 C pz
21 -0.268384 4 H s 52 -0.196902 8 S py
Vector 23 Occ=0.000000D+00 E= 3.253301D-01
MO Center= -1.6D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -658,7 +625,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
9 -0.753111 1 C pz 27 -0.536714 5 C s
61 -0.497750 9 H s 53 -0.477306 8 S pz
6 0.460990 1 C s 50 0.454157 8 S s
Vector 24 Occ=0.000000D+00 E= 3.290857D-01
MO Center= -2.5D-02, 1.5D+00, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -668,7 +635,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
19 0.723423 3 H s 17 -0.722123 2 H s
24 -0.279136 5 C px 30 0.263278 5 C pz
9 -0.158628 1 C pz 51 -0.153918 8 S px
Vector 25 Occ=0.000000D+00 E= 3.700634D-01
MO Center= -7.6D-02, 7.1D-01, -5.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -678,7 +645,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
21 -0.441386 4 H s 9 0.344459 1 C pz
40 -0.316655 7 H s 38 -0.316316 6 H s
19 0.311252 3 H s 17 0.310404 2 H s
Vector 26 Occ=0.000000D+00 E= 5.314332D-01
MO Center= 8.5D-02, -1.2D+00, 6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -688,7 +655,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
52 -0.842698 8 S py 9 -0.671039 1 C pz
48 0.467707 8 S py 19 -0.465476 3 H s
17 -0.465049 2 H s 8 0.456343 1 C py
Vector 27 Occ=0.000000D+00 E= 5.472055D-01
MO Center= 1.6D-01, -3.5D-01, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
@ -698,7 +665,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
53 0.663461 8 S pz 46 -0.536084 8 S s
29 0.378532 5 C py 27 0.311203 5 C s
21 -0.298381 4 H s 40 -0.294739 7 H s
center of mass
--------------
@ -709,7 +676,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0
369.759574576837 18.133249359438 -20.152758710445
18.133249359438 156.771941242628 128.356523224931
-20.152758710445 128.356523224931 241.416121558411
Mulliken analysis of the total density
--------------------------------------
@ -724,42 +691,42 @@ File balance: exchanges= 0 moved= 0 time= 0.0
7 H 1 0.82 0.52 0.30
8 S 16 16.05 2.00 2.00 5.98 1.26 2.99 0.57 1.15 0.11
9 H 1 0.91 0.51 0.41
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 0.000000 0.000000 34.000000
1 1 0 0 -0.117115 0.000000 0.000000
1 0 1 0 -0.000217 0.000000 0.000000
1 0 0 1 -0.691149 0.000000 0.000000
2 2 0 0 -21.760996 0.000000 12.729985
2 1 1 0 0.093452 0.000000 -9.858197
2 1 0 1 0.084299 0.000000 11.095325
2 0 2 0 -18.661767 0.000000 141.243464
2 0 1 1 0.253685 0.000000 -71.037383
2 0 0 2 -21.305549 0.000000 83.420407
Parallel integral file used 42 records with 0 large values
Task times cpu: 1.6s wall: 1.8s
Parallel integral file used 44 records with 0 large values
Task times cpu: 0.8s wall: 0.9s
NWChem Input Module
-------------------
NWChem Electrostatic Potential Fit Module
-----------------------------------------
Atom parameters
Number of atoms is 9
@ -800,38 +767,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Recovering from shell 0
08/09/06 09:46:14 er shell 1 of 32
08/09/06 09:46:14 er shell 2 of 32
08/09/06 09:46:14 er shell 3 of 32
08/09/06 09:46:14 er shell 4 of 32
08/09/06 09:46:14 er shell 5 of 32
08/09/06 09:46:14 er shell 6 of 32
08/09/06 09:46:14 er shell 7 of 32
08/09/06 09:46:14 er shell 8 of 32
08/09/06 09:46:14 er shell 9 of 32
08/09/06 09:46:14 er shell 10 of 32
08/09/06 09:46:14 er shell 11 of 32
08/09/06 09:46:14 er shell 12 of 32
08/09/06 09:46:14 er shell 13 of 32
08/09/06 09:46:14 er shell 14 of 32
08/09/06 09:46:14 er shell 15 of 32
08/09/06 09:46:14 er shell 16 of 32
08/09/06 09:46:14 er shell 17 of 32
08/09/06 09:46:14 er shell 18 of 32
08/09/06 09:46:14 er shell 19 of 32
08/09/06 09:46:14 er shell 20 of 32
08/09/06 09:46:14 er shell 21 of 32
08/09/06 09:46:14 er shell 22 of 32
08/09/06 09:46:14 er shell 23 of 32
08/09/06 09:46:14 er shell 24 of 32
08/09/06 09:46:14 er shell 25 of 32
08/09/06 09:46:14 er shell 26 of 32
08/09/06 09:46:14 er shell 27 of 32
08/09/06 09:46:14 er shell 28 of 32
08/09/06 09:46:14 er shell 29 of 32
08/09/06 09:46:14 er shell 30 of 32
08/09/06 09:46:14 er shell 31 of 32
08/09/06 09:46:14 er shell 32 of 32
10/25/10 15:27:41 er shell 1 of 32
10/25/10 15:27:41 er shell 2 of 32
10/25/10 15:27:41 er shell 3 of 32
10/25/10 15:27:41 er shell 4 of 32
10/25/10 15:27:41 er shell 5 of 32
10/25/10 15:27:41 er shell 6 of 32
10/25/10 15:27:41 er shell 7 of 32
10/25/10 15:27:41 er shell 8 of 32
10/25/10 15:27:41 er shell 9 of 32
10/25/10 15:27:41 er shell 10 of 32
10/25/10 15:27:41 er shell 11 of 32
10/25/10 15:27:41 er shell 12 of 32
10/25/10 15:27:41 er shell 13 of 32
10/25/10 15:27:41 er shell 14 of 32
10/25/10 15:27:41 er shell 15 of 32
10/25/10 15:27:41 er shell 16 of 32
10/25/10 15:27:41 er shell 17 of 32
10/25/10 15:27:41 er shell 18 of 32
10/25/10 15:27:41 er shell 19 of 32
10/25/10 15:27:41 er shell 20 of 32
10/25/10 15:27:41 er shell 21 of 32
10/25/10 15:27:41 er shell 22 of 32
10/25/10 15:27:41 er shell 23 of 32
10/25/10 15:27:41 er shell 24 of 32
10/25/10 15:27:41 er shell 25 of 32
10/25/10 15:27:41 er shell 26 of 32
10/25/10 15:27:41 er shell 27 of 32
10/25/10 15:27:41 er shell 28 of 32
10/25/10 15:27:41 er shell 29 of 32
10/25/10 15:27:41 er shell 30 of 32
10/25/10 15:27:41 er shell 31 of 32
10/25/10 15:27:41 er shell 32 of 32
Recovery file deleted
@ -839,7 +806,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0
Stage 2 constraint charge 0.000000 on atoms -2H 4H
Stage 2 constraint charge 0.000000 on atoms -6H 7H
Fit not completed: singular constraint matrix
Possible fit problem: singular constraint matrix
Possible fit problem: singular constraint matrix
Possible fit problem: singular constraint matrix
@ -848,35 +821,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0
ESP ESP RESP RESP RESP2
constr constr constr
1 C -0.013 0.001 -0.079 0.002157 0.016178 -0.011240 0.040533 0.000000
2 H 0.063 -0.031 -0.150 0.063083 0.060469 0.059805 0.048537 0.000000
3 H -0.110 -0.028 -0.121 0.064547 0.060469 0.061282 0.048537 0.000000
4 H -0.024 0.202 -0.162 0.056072 0.060469 0.028540 0.048537 0.000000
5 C -0.009 0.155 -0.066 -0.205414 -0.222314 -0.101684 -0.174365 0.000000
6 H 0.088 0.187 -0.027 0.093700 0.096908 0.065696 0.080757 0.000000
7 H -0.086 0.190 0.002 0.093052 0.096908 0.064932 0.080757 0.000000
8 S 0.012 -0.078 0.081 -0.353482 -0.354905 -0.355211 -0.359060 0.000000
9 H 0.003 -0.203 0.035 0.186285 0.185818 0.187879 0.185767 0.000000
1 C -0.013 0.001 -0.079 0.002157 0.016178 -0.011240 0.040533 0.060525
2 H 0.063 -0.031 -0.150 0.063083 0.060469 0.059805 0.048537 0.028598
3 H -0.110 -0.028 -0.121 0.064547 0.060469 0.061282 0.048537 0.028598
4 H -0.024 0.202 -0.162 0.056072 0.060469 0.028540 0.048537 0.028598
5 C -0.009 0.155 -0.066 -0.205414 -0.222314 -0.101684 -0.174365 -0.030220
6 H 0.088 0.187 -0.027 0.093700 0.096908 0.065696 0.080757 0.028598
7 H -0.086 0.190 0.002 0.093052 0.096908 0.064932 0.080757 0.028598
8 S 0.012 -0.078 0.081 -0.353482 -0.354905 -0.355211 -0.359060 -0.359060
9 H 0.003 -0.203 0.035 0.186285 0.185818 0.187879 0.185767 0.185767
------------------------------------------------------------
0.000000 0.000000 0.000000 0.000000 0.000000
Dipole moment 0.720175 0.720729 0.715763 0.717630 0.000000
Dipole moment 0.720175 0.720729 0.715763 0.717630 0.738547
Quadrupole moment Qxx -2.051130 -2.052243 -2.006731 -2.015635 0.000000
Qyy 5.643355 5.637125 5.585703 5.568518 0.000000
Qzz -3.592225 -3.584882 -3.578971 -3.552882 0.000000
Quadrupole moment Qxx -2.603851 -2.606585 -2.552273 -2.566959 -2.768112
Qyy 5.174416 5.169360 5.111871 5.101485 4.878052
Qzz -2.570564 -2.562774 -2.559598 -2.534526 -2.109940
RMS deviation kJ/mol 0.143188 0.143231 0.143994 0.143699 0.536712
RMS deviation kJ/mol 0.143188 0.143231 0.143994 0.143699 0.155962
RMS deviation % 63.498224 62.362524 70.377352 66.603537 100.000000
RMS deviation % 63.498224 62.362524 70.377352 66.603537 112.802615
Task times cpu: 0.5s wall: 0.6s
NWChem Input Module
-------------------
Task times cpu: 0.5s wall: 0.5s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -887,12 +854,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 194 194 3075 3408 1328 0 0 0
number of processes/call 1.19e+00 1.06e+00 1.07e+00 0.00e+00 0.00e+00
bytes total: 6.10e+06 3.03e+06 1.04e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.72e+06 2.36e+05 1.66e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 311416 bytes
calls: 200 200 2535 1098 1272 0 0 67
number of processes/call 1.33e+00 1.44e+00 1.11e+00 0.00e+00 0.00e+00
bytes total: 4.33e+06 1.26e+06 6.91e+05 0.00e+00 0.00e+00 5.36e+02
bytes remote: 2.28e+06 4.73e+05 4.05e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 124864 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -903,46 +869,45 @@ MA usage statistics:
current number of blocks 0 0
maximum number of blocks 17 20
current total bytes 0 0
maximum total bytes 15753376 22510504
maximum total K-bytes 15754 22511
maximum total M-bytes 16 23
maximum total bytes 8413344 22510488
maximum total K-bytes 8414 22511
maximum total M-bytes 9 23
NWChem Input Module
-------------------
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 5.0" (2006), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, K. Kowalski
S. Hirata, M. Valiev, M. T. Hackler, Y. Zhao,
R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros,
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long,
B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 5.0" (2006),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
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.
Total times cpu: 2.2s wall: 2.5s
Total times cpu: 1.3s wall: 1.5s

970
QA/tests/esp_uhf/esp_uhf.out
View file

File diff suppressed because it is too large Load diff

4492
QA/tests/et_zn_dimer/et_zn_dimer.out
View file

File diff suppressed because it is too large Load diff

56
QA/tests/ethanol/ethanol.top
View file

@ -1,7 +1,7 @@
NWChem topology file for ethanol_test
Generated by the NWChem prepare module
4.60000012/17/04 08:10:24 amber d3j191
4.60000010/26/10 10:35:48 amber
3
7
15
@ -273,41 +273,41 @@ etl H 1 1 1 1 1 5 15 15 6 36 0 1
1.893680 4.60240E+02
1.893680 4.60240E+02
2 1 5 6 0 1
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
2 1 5 7 0 2
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
2 1 5 8 0 3
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
1 0.000000 1.04600E+00
1 0.000000 1.04600E+00
1 0.000000 1.04600E+00
3 1 5 6 0 4
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
3 1 5 7 0 5
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
3 1 5 8 0 6
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
1 0.000000 1.04600E+00
1 0.000000 1.04600E+00
1 0.000000 1.04600E+00
4 1 5 6 0 7
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
4 1 5 7 0 8
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
3 0.000000 6.50844E-01
4 1 5 8 0 9
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
3 0.000000 6.04356E-01
1 0.000000 1.04600E+00
1 0.000000 1.04600E+00
1 0.000000 1.04600E+00
1 5 8 9 0 10
-3 0.000000 6.69440E-01
-3 0.000000 6.69440E-01

1
QA/tests/ethanol/ethanol_md.nw
View file

@ -1,3 +1,4 @@
echo
memory noverify heap 1 mb stack 32 mb global 8 mb
start ethanol_md

342
QA/tests/ethanol/ethanol_md.out
View file

@ -1,4 +1,44 @@
argument 1 = ethanol_md.nw
============================== echo of input deck ==============================
echo
memory noverify heap 1 mb stack 32 mb global 8 mb
start ethanol_md
prepare
system ethanol_test
free
modify segment 1 final self
new_top new_seq
end
task prepare
md
print out6
system ethanol_md
step 0.001 equil 0 data 100
cutoff 1.2
leapfrog
isotherm 298.16 trelax 0.1 0.1
isobar 1.025e5 trelax 0.4 compress 4.53e-10
print step 10 stat 100 extra topol
update pairs 1 center 1 long 1 rdf 0
record rest 0
record prop 0 sync 0
record coord 0 scoor 0
record veloc 0 svelo 0
load pairs
test 10 #This is for testing only, not for general users.
end
task md dynamics
================================================================================
@ -37,15 +77,15 @@
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/bin/LINUX64/nwchem
date = Fri Aug 27 10:09:38 2010
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:19:39 2010
compiled = Thu_Aug_26_21:55:56_2010
source = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran
nwchem branch = 6.0
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = ethanol_md.nw
prefix = ethanol_md.
data base = ./ethanol_md.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ethanol_md.db
status = startup
nproc = 4
time left = -1s
@ -66,8 +106,8 @@
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -84,30 +124,64 @@
Directories used for fragment and segment files
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
./
Parameter files used to resolve force field parameters
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
./amber.par
Deleted existing topology ethanol.top
PDB geometry ethanol.pdb
Creating fragment for residue etl
Atom type definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
Atom type definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
Bond charge definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
Bond charge definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
Fragment etl
num name type link cntr grp pgrp charge polarizab
1 C1 CT 0 0 0 1 1 -0.150000 0.000000
2 2H1 HC 0 0 0 1 1 0.050000 0.000000
3 3H1 HC 0 0 0 1 1 0.050000 0.000000
4 4H1 HC 0 0 0 1 1 0.050000 0.000000
5 C2 CT 0 0 0 1 1 0.200000 0.000000
6 2H2 H1 0 0 0 1 1 0.050000 0.000000
7 3H2 H1 0 0 0 1 1 0.050000 0.000000
8 O OH 0 0 0 1 1 -0.490000 0.000000
9 H HO 0 0 0 1 1 0.190000 0.000000
------------
total charge 0.000000
Connectivity
1- 2
1- 3
1- 4
1- 5
5- 6
5- 7
5- 8
8- 9
Created fragment ./etl.frg
Created segment ./etl.sgm
Created sequence ./ethanol.seq
modify segment 1 set 3 self
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
Total charge 0.000000 0.000000 0.000000
@ -131,9 +205,9 @@
MOLECULAR DYNAMICS 08/27/10 10:09:38
MOLECULAR DYNAMICS 10/25/10 15:19:39
Title NWChem:MD input 08/27/10 10:09:38
Title NWChem:MD input 10/25/10 15:19:39
@ -212,7 +286,7 @@
Generated by the NWChem prepare module
Version 4.600000
Date 08/27/10 10:09:38
Date 10/25/10 15:19:39
Force field amber
RESTART FILE INFORMATION
@ -384,21 +458,19 @@
Charge
1 -0.180000 -0.180000 -0.180000
2 0.060000 0.060000 0.060000
3 -0.032000 -0.032000 -0.032000
4 0.148500 0.148500 0.148500
5 -0.700000 -0.700000 -0.700000
6 0.435000 0.435000 0.435000
7 -0.847600 -0.847600 -0.847600
8 0.423800 0.423800 0.423800
9 0.000000 0.000000 0.000000
10 -0.180000 -0.180000 0.000000
11 0.060000 0.060000 0.000000
12 -0.032000 -0.032000 0.000000
13 0.148500 0.148500 0.000000
14 -0.700000 -0.700000 0.000000
15 0.435000 0.435000 0.000000
1 -0.150000 -0.150000 -0.150000
2 0.050000 0.050000 0.050000
3 0.200000 0.200000 0.200000
4 -0.490000 -0.490000 -0.490000
5 0.190000 0.190000 0.190000
6 -0.847600 -0.847600 -0.847600
7 0.423800 0.423800 0.423800
8 0.000000 0.000000 0.000000
9 -0.150000 -0.150000 0.000000
10 0.050000 0.050000 0.000000
11 0.200000 0.200000 0.000000
12 -0.490000 -0.490000 0.000000
13 0.190000 0.190000 0.000000
Polarization
@ -416,8 +488,6 @@
11 0.000000 0.000000 0.000000
12 0.000000 0.000000 0.000000
13 0.000000 0.000000 0.000000
14 0.000000 0.000000 0.000000
15 0.000000 0.000000 0.000000
SOLUTE
@ -456,7 +526,7 @@
Dimension workarrays solvent 465
solute 19
MOLECULAR DYNAMICS TIME STEP INFORMATION 08/27/10 10:09:38
MOLECULAR DYNAMICS TIME STEP INFORMATION 10/25/10 15:19:39
Time Temp Pres Volume Tscalw Tscals Pscal U(ele) U(vdW) U(pot) U(kin) U(tot)
ps K Pa nm**3 kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol
@ -464,121 +534,121 @@
U(bnd) U(ang) U(dih) U(imp) Ui(ele) Ui(vdW) Uw(ele) Uw(vdW) U(kin) U(pot) U(tot)
kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol
0.01000 301.09 8.40E+07 8.037 1.0000 1.0034 1.0001-1.3356E+04 2.4897E+03-1.0841E+04 1.9864E+03-8.8544E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.14 9.56 7.55 0.00 -41.36
solute 1 0.13 13.08 0.00 12.19 29.43 0.00 -106.16 -6.26 0.00 -57.59 -57.59
0.02000 312.01 7.30E+07 8.043 0.9997 1.0018 1.0001-1.3443E+04 2.5137E+03-1.0911E+04 2.0585E+03-8.8524E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.55 9.65 7.81 0.00 -41.69
solute 1 1.32 5.48 0.00 11.59 29.50 0.00 -87.16 -4.85 0.00 -44.12 -44.12
0.03000 298.89 9.09E+07 8.051 1.0000 1.0020 1.0001-1.3367E+04 2.5170E+03-1.0826E+04 1.9719E+03-8.8542E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.28 9.65 7.48 0.00 -41.41
solute 1 0.02 13.62 0.00 10.66 29.19 0.00 -77.29 -5.35 0.00 -29.15 -29.15
0.04000 301.19 5.83E+07 8.058 0.9999 1.0009 1.0001-1.3344E+04 2.4799E+03-1.0840E+04 1.9871E+03-8.8531E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.18 9.53 7.53 0.00 -41.43
solute 1 2.73 11.34 0.00 10.36 29.75 0.00 -81.34 -9.81 0.00 -36.97 -36.97
0.05000 299.16 6.02E+07 8.063 1.0000 1.0002 1.0001-1.3336E+04 2.4753E+03-1.0837E+04 1.9737E+03-8.8629E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.10 9.52 7.47 0.00 -41.36
solute 1 2.41 10.88 0.00 11.30 30.11 0.00 -93.00 -12.28 0.00 -50.58 -50.58
0.06000 297.18 5.86E+07 8.068 1.0000 1.0000 1.0001-1.3307E+04 2.4604E+03-1.0825E+04 1.9606E+03-8.8640E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -55.99 9.46 7.42 0.00 -41.31
solute 1 0.41 10.54 0.00 11.32 30.84 0.00 -94.38 -12.38 0.00 -53.66 -53.66
0.07000 309.33 2.31E+07 8.072 0.9999 0.9999 1.0000-1.3354E+04 2.4291E+03-1.0902E+04 2.0408E+03-8.8617E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.14 9.33 7.72 0.00 -41.58
solute 1 1.35 11.25 0.00 10.11 29.93 0.00 -99.66 -8.94 0.00 -55.96 -55.96
0.08000 321.36 2.09E+07 8.073 0.9996 0.9996 1.0000-1.3472E+04 2.4575E+03-1.1001E+04 2.1201E+03-8.8805E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.62 9.44 8.02 0.00 -41.97
solute 1 0.06 4.87 0.00 9.20 30.48 0.00 -94.90 -7.72 0.00 -58.00 -58.00
0.09000 302.97 8.05E+07 8.079 0.9999 0.9995 1.0001-1.3401E+04 2.4985E+03-1.0888E+04 1.9988E+03-8.8894E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.37 9.61 7.54 0.00 -41.55
solute 1 0.48 6.96 0.00 6.59 29.93 0.00 -87.31 -10.33 0.00 -53.68 -53.68
0.10000 312.20 7.78E+07 8.086 0.9998 0.9991 1.0001-1.3484E+04 2.5238E+03-1.0946E+04 2.0597E+03-8.8862E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.67 9.72 7.77 0.00 -41.73
solute 1 0.97 7.67 0.00 5.61 30.09 0.00 -93.02 -12.86 0.00 -61.54 -61.54
0.01000 300.75 9.39E+07 8.037 1.0000 1.0030 1.0001-1.3361E+04 2.4881E+03-1.0850E+04 1.9842E+03-8.8656E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.13 9.55 7.54 0.00 -41.35
solute 1 0.21 10.48 0.00 12.60 10.77 0.00 -62.10 -6.94 0.00 -34.98 -34.98
0.02000 311.13 8.11E+07 8.045 0.9998 1.0026 1.0001-1.3456E+04 2.5107E+03-1.0923E+04 2.0527E+03-8.8707E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.55 9.64 7.79 0.00 -41.69
solute 1 1.29 7.65 0.00 12.69 10.89 0.00 -45.68 -6.74 0.00 -19.90 -19.90
0.03000 298.14 9.72E+07 8.053 1.0000 1.0019 1.0001-1.3375E+04 2.5124E+03-1.0840E+04 1.9669E+03-8.8729E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.29 9.65 7.46 0.00 -41.42
solute 1 0.00 10.39 0.00 11.84 10.79 0.00 -30.96 -8.87 0.00 -6.81 -6.81
0.04000 300.60 6.22E+07 8.060 0.9999 1.0011 1.0001-1.3355E+04 2.4739E+03-1.0855E+04 1.9832E+03-8.8723E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.22 9.53 7.51 0.00 -41.47
solute 1 2.52 12.59 0.00 10.26 10.87 0.00 -31.44 -14.91 0.00 -10.11 -10.11
0.05000 298.26 6.68E+07 8.066 1.0000 1.0003 1.0001-1.3333E+04 2.4702E+03-1.0840E+04 1.9678E+03-8.8719E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.12 9.53 7.45 0.00 -41.37
solute 1 3.71 9.86 0.00 9.78 10.84 0.00 -35.58 -20.05 0.00 -21.44 -21.44
0.06000 297.91 6.20E+07 8.072 1.0000 1.0000 1.0001-1.3320E+04 2.4555E+03-1.0844E+04 1.9655E+03-8.8781E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.06 9.48 7.44 0.00 -41.35
solute 1 0.38 10.90 0.00 9.35 10.96 0.00 -37.66 -23.02 0.00 -29.08 -29.08
0.07000 307.78 2.43E+07 8.076 0.9999 0.9998 1.0000-1.3344E+04 2.4180E+03-1.0906E+04 2.0306E+03-8.8756E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.17 9.35 7.68 0.00 -41.60
solute 1 1.64 9.51 0.00 8.45 10.67 0.00 -33.36 -24.13 0.00 -27.21 -27.21
0.08000 320.19 1.97E+07 8.077 0.9996 0.9994 1.0000-1.3462E+04 2.4402E+03-1.1008E+04 2.1124E+03-8.8958E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.62 9.44 7.98 0.00 -41.96
solute 1 0.21 5.07 0.00 8.70 10.80 0.00 -35.19 -24.37 0.00 -34.77 -34.77
0.09000 302.33 7.67E+07 8.082 0.9999 1.0000 1.0001-1.3392E+04 2.4814E+03-1.0894E+04 1.9946E+03-8.8990E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.36 9.60 7.54 0.00 -41.54
solute 1 0.46 8.86 0.00 7.35 10.85 0.00 -32.08 -24.54 0.00 -29.10 -29.10
0.10000 308.67 8.02E+07 8.090 0.9999 0.9995 1.0001-1.3456E+04 2.5079E+03-1.0935E+04 2.0365E+03-8.8982E+03
solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.60 9.70 7.68 0.00 -41.68
solute 1 0.08 6.79 0.00 6.66 10.86 0.00 -32.94 -24.80 0.00 -33.34 -33.34
MOLECULAR DYNAMICS STATISTICAL INFORMATION 08/27/10 10:09:39
MOLECULAR DYNAMICS STATISTICAL INFORMATION 10/25/10 15:19:40
Statistics over last 100 steps Statistics over last 100 steps
Average RMS fluct Drift/ps Average RMS fluct Drift/ps
Step 5.05000E+01 2.88661E+01 1.00000E+03 5.05000E+01 2.88661E+01 1.00000E+03
Time 5.05000E-02 2.88661E-02 1.00000E+00 5.05000E-02 2.88661E-02 1.00000E+00 ps
Number solvent-solvent interactions SR 2.69237E+04 5.71364E+01 -1.92810E+03 2.69237E+04 5.71364E+01 -1.92810E+03
Number solvent-solute interactions SR 2.37210E+02 5.15655E-01 1.13351E+01 2.37210E+02 5.15655E-01 1.13351E+01
Number solvent-solvent interactions SR 2.69195E+04 5.79204E+01 -1.94683E+03 2.69195E+04 5.79204E+01 -1.94683E+03
Number solvent-solute interactions SR 2.37060E+02 4.65188E-01 9.61296E+00 2.37060E+02 4.65188E-01 9.61296E+00
Number solute-solute interactions SR 3.00000E+00 0.00000E+00 2.13184E-14 3.00000E+00 0.00000E+00 2.13184E-14
Number of solvent SHAKE iterations 2.30000E+01 0.00000E+00 5.11642E-13 2.30000E+01 0.00000E+00 5.11642E-13
Number of solute SHAKE iterations 3.06000E+00 2.37487E-01 2.23222E+00 3.06000E+00 2.37487E-01 2.23222E+00
Volume 8.06038E+00 1.56141E-02 5.33988E-01 8.06038E+00 1.56141E-02 5.33988E-01 nm**3
Mass density 9.78185E+02 1.89624E+00 -6.48347E+01 9.78185E+02 1.89624E+00 -6.48347E+01 kg/m**3
Pressure 6.41438E+07 2.48224E+07 -4.11716E+08 6.41438E+07 2.48224E+07 -4.11716E+08 Pa
Pressure scaling 1.00007E+00 2.81113E-05 -4.66268E-04 1.00007E+00 2.81113E-05 -4.66268E-04
Temperature 3.04866E+02 7.38141E+00 8.75308E+01 3.04866E+02 7.38141E+00 8.75308E+01 K
Temperature solvent 3.05312E+02 7.45261E+00 6.95837E+01 3.05312E+02 7.45261E+00 6.95837E+01 K
Temperature solute 2.71585E+02 5.31428E+01 1.42587E+03 2.71585E+02 5.31428E+01 1.42587E+03 K
Temperature scaling solvent 9.99887E-01 1.16014E-04 -1.03498E-03 9.99887E-01 1.16014E-04 -1.03498E-03
Temperature scaling solute 1.00075E+00 1.30925E-03 -3.34932E-02 1.00075E+00 1.30925E-03 -3.34932E-02
Energy electrostatic -1.33801E+04 5.28778E+01 -5.45075E+02 -1.33801E+04 5.28778E+01 -5.45075E+02 kJ/mol
Energy van der Waals 2.48366E+03 2.75813E+01 -3.38450E+02 2.48366E+03 2.75813E+01 -3.38450E+02 kJ/mol
Energy potential -1.08757E+04 5.36403E+01 -9.56065E+02 -1.08757E+04 5.36403E+01 -9.56065E+02 kJ/mol
Energy kinetic 2.01135E+03 4.86988E+01 5.77483E+02 2.01135E+03 4.86988E+01 5.77483E+02 kJ/mol
Energy total -8.86438E+03 1.22857E+01 -3.78582E+02 -8.86438E+03 1.22857E+01 -3.78582E+02 kJ/mol
Number of solute SHAKE iterations 3.12000E+00 3.24962E-01 5.08851E+00 3.12000E+00 3.24962E-01 5.08851E+00
Volume 8.06321E+00 1.66978E-02 5.69627E-01 8.06321E+00 1.66978E-02 5.69627E-01 nm**3
Mass density 9.77841E+02 2.02675E+00 -6.91207E+01 9.77841E+02 2.02675E+00 -6.91207E+01 kg/m**3
Pressure 6.81265E+07 2.70473E+07 -5.42893E+08 6.81265E+07 2.70473E+07 -5.42893E+08 Pa
Pressure scaling 1.00008E+00 3.06311E-05 -6.14827E-04 1.00008E+00 3.06311E-05 -6.14827E-04
Temperature 3.04009E+02 6.89061E+00 7.31368E+01 3.04009E+02 6.89061E+00 7.31368E+01 K
Temperature solvent 3.04543E+02 6.97613E+00 5.59540E+01 3.04543E+02 6.97613E+00 5.59540E+01 K
Temperature solute 2.64233E+02 5.34904E+01 1.35448E+03 2.64233E+02 5.34904E+01 1.35448E+03 K
Temperature scaling solvent 9.99898E-01 1.09420E-04 -8.44687E-04 9.99898E-01 1.09420E-04 -8.44687E-04
Temperature scaling solute 1.00094E+00 1.44293E-03 -3.50198E-02 1.00094E+00 1.44293E-03 -3.50198E-02
Energy electrostatic -1.33811E+04 4.82267E+01 -2.17656E+02 -1.33811E+04 4.82267E+01 -2.17656E+02 kJ/mol
Energy van der Waals 2.47572E+03 2.95734E+01 -5.23471E+02 2.47572E+03 2.95734E+01 -5.23471E+02 kJ/mol
Energy potential -1.08849E+04 5.03911E+01 -8.09972E+02 -1.08849E+04 5.03911E+01 -8.09972E+02 kJ/mol
Energy kinetic 2.00570E+03 4.54607E+01 4.82519E+02 2.00570E+03 4.54607E+01 4.82519E+02 kJ/mol
Energy total -8.87919E+03 1.09249E+01 -3.27453E+02 -8.87919E+03 1.09249E+01 -3.27453E+02 kJ/mol
Energy solvent intra electrostatic 1.36242E+03 0.00000E+00 7.64052E-11 1.36242E+03 0.00000E+00 7.64052E-11 kJ/mol
Energy solvent intra van der Waals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solvent inter electrostatic -1.46890E+04 5.50719E+01 -5.28984E+02 -1.46890E+04 5.50719E+01 -5.28984E+02 kJ/mol
Energy solvent inter van der Waals 2.49033E+03 2.69795E+01 -2.74510E+02 2.49033E+03 2.69795E+01 -2.74510E+02 kJ/mol
Energy solvent inter electrostatic -1.46913E+04 4.93020E+01 -4.72757E+02 -1.46913E+04 4.93020E+01 -4.72757E+02 kJ/mol
Energy solvent inter van der Waals 2.49054E+03 2.49995E+01 -2.70464E+02 2.49054E+03 2.49995E+01 -2.70464E+02 kJ/mol
Energy solvent bonds 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solvent Urey-Bradley 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solvent proper dihedrals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solvent improper dihedrals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solvent polarization 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solvent kinetic 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Synchronization time 6.40910E-03 1.63162E-03 -2.15234E-03 6.40910E-03 1.63162E-03 -2.15234E-03 s
Efficiency load balancing 7.76247E-01 3.98014E-02 8.23766E-03 7.76247E-01 3.98014E-02 8.23766E-03
Time per step 6.89009E-03 4.38432E-04 -1.35694E-03 6.89009E-03 4.38432E-04 -1.35694E-03 s
Virial tensor element (1,1) 7.59592E+01 1.19681E+02 6.09003E+02 7.59592E+01 1.19681E+02 6.09003E+02 kJ/mol
Virial tensor element (1,2) -8.61400E+01 2.09889E+02 2.48451E+02 -8.61400E+01 2.09889E+02 2.48451E+02 kJ/mol
Virial tensor element (1,3) -3.05814E+02 3.03392E+02 4.69900E+02 -3.05814E+02 3.03392E+02 4.69900E+02 kJ/mol
Virial tensor element (2,1) -6.73496E+01 2.86661E+02 -9.77612E+02 -6.73496E+01 2.86661E+02 -9.77612E+02 kJ/mol
Virial tensor element (2,2) 7.12902E+02 1.77725E+02 2.46665E+03 7.12902E+02 1.77725E+02 2.46665E+03 kJ/mol
Virial tensor element (2,3) -1.22102E+02 3.78452E+02 -2.53900E+03 -1.22102E+02 3.78452E+02 -2.53900E+03 kJ/mol
Virial tensor element (3,1) -2.52098E+02 2.62137E+02 -2.59790E+03 -2.52098E+02 2.62137E+02 -2.59790E+03 kJ/mol
Virial tensor element (3,2) -1.02052E+02 3.50758E+02 -5.46052E+03 -1.02052E+02 3.50758E+02 -5.46052E+03 kJ/mol
Virial tensor element (3,3) 2.74462E+02 3.15764E+02 4.12050E+03 2.74462E+02 3.15764E+02 4.12050E+03 kJ/mol
Pressure tensor element (1,1) 3.82477E+07 7.25795E+06 -6.59338E+07 3.82477E+07 7.25795E+06 -6.59338E+07 Pa
Pressure tensor element (1,2) 6.19933E+06 1.43118E+07 -4.66618E+07 6.19933E+06 1.43118E+07 -4.66618E+07 Pa
Pressure tensor element (1,3) 1.72207E+07 2.03883E+07 -4.85928E+07 1.72207E+07 2.03883E+07 -4.85928E+07 Pa
Pressure tensor element (2,1) 4.90309E+06 1.94269E+07 3.79895E+07 4.90309E+06 1.94269E+07 3.79895E+07 Pa
Pressure tensor element (2,2) -2.11791E+06 1.09911E+07 -9.98273E+07 -2.11791E+06 1.09911E+07 -9.98273E+07 Pa
Pressure tensor element (2,3) 8.15176E+06 2.54479E+07 2.06913E+08 8.15176E+06 2.54479E+07 2.06913E+08 Pa
Pressure tensor element (3,1) 1.35167E+07 1.72146E+07 1.62777E+08 1.35167E+07 1.72146E+07 1.62777E+08 Pa
Pressure tensor element (3,2) 6.76161E+06 2.36436E+07 4.07912E+08 6.76161E+06 2.36436E+07 4.07912E+08 Pa
Pressure tensor element (3,3) 2.80140E+07 2.03156E+07 -2.45955E+08 2.80140E+07 2.03156E+07 -2.45955E+08 Pa
Kinetic energy element (1,1) 3.16415E+02 1.34308E+01 -1.57704E+02 3.16415E+02 1.34308E+01 -1.57704E+02 kJ/mol
Kinetic energy element (1,2) 2.06832E+00 9.49731E+00 -2.16439E+02 2.06832E+00 9.49731E+00 -2.16439E+02 kJ/mol
Kinetic energy element (1,3) -2.75555E+01 8.09428E+00 -1.10561E+02 -2.75555E+01 8.09428E+00 -1.10561E+02 kJ/mol
Kinetic energy element (2,1) 2.06832E+00 9.49731E+00 -2.16439E+02 2.06832E+00 9.49731E+00 -2.16439E+02 kJ/mol
Kinetic energy element (2,2) 3.40985E+02 2.56485E+01 5.08389E+02 3.40985E+02 2.56485E+01 5.08389E+02 kJ/mol
Kinetic energy element (2,3) -1.66026E+00 1.33611E+01 2.47482E+02 -1.66026E+00 1.33611E+01 2.47482E+02 kJ/mol
Kinetic energy element (3,1) -2.75555E+01 8.09428E+00 -1.10561E+02 -2.75555E+01 8.09428E+00 -1.10561E+02 kJ/mol
Kinetic energy element (3,2) -1.66026E+00 1.33611E+01 2.47482E+02 -1.66026E+00 1.33611E+01 2.47482E+02 kJ/mol
Kinetic energy element (3,3) 3.41074E+02 1.41298E+01 2.86744E+02 3.41074E+02 1.41298E+01 2.86744E+02 kJ/mol
Box x-dimension 2.00502E+00 1.29498E-03 4.42836E-02 2.00502E+00 1.29498E-03 4.42836E-02 nm
Box y-dimension 2.00502E+00 1.29498E-03 4.42836E-02 2.00502E+00 1.29498E-03 4.42836E-02 nm
Box z-dimension 2.00502E+00 1.29498E-03 4.42836E-02 2.00502E+00 1.29498E-03 4.42836E-02 nm
Energy solute 1 intra-electrostatic 2.98898E+01 4.66210E-01 9.96901E+00 2.98898E+01 4.66210E-01 9.96901E+00 kJ/mol
Synchronization time 6.48592E-03 1.76428E-03 -2.19058E-03 6.48592E-03 1.76428E-03 -2.19058E-03 s
Efficiency load balancing 7.75551E-01 4.32780E-02 1.93410E-02 7.75551E-01 4.32780E-02 1.93410E-02
Time per step 6.93698E-03 4.82093E-04 -1.28436E-03 6.93698E-03 4.82093E-04 -1.28436E-03 s
Virial tensor element (1,1) 5.80121E+01 1.12905E+02 6.69772E+02 5.80121E+01 1.12905E+02 6.69772E+02 kJ/mol
Virial tensor element (1,2) -8.70061E+01 2.21149E+02 4.84411E+02 -8.70061E+01 2.21149E+02 4.84411E+02 kJ/mol
Virial tensor element (1,3) -2.47990E+02 2.98406E+02 1.24746E+03 -2.47990E+02 2.98406E+02 1.24746E+03 kJ/mol
Virial tensor element (2,1) -7.23239E+01 2.88246E+02 -8.82206E+02 -7.23239E+01 2.88246E+02 -8.82206E+02 kJ/mol
Virial tensor element (2,2) 6.87003E+02 1.86520E+02 3.48322E+03 6.87003E+02 1.86520E+02 3.48322E+03 kJ/mol
Virial tensor element (2,3) -9.89426E+01 3.56612E+02 -2.39893E+03 -9.89426E+01 3.56612E+02 -2.39893E+03 kJ/mol
Virial tensor element (3,1) -1.91701E+02 2.69410E+02 -1.64520E+03 -1.91701E+02 2.69410E+02 -1.64520E+03 kJ/mol
Virial tensor element (3,2) -8.38554E+01 3.48341E+02 -6.02837E+03 -8.38554E+01 3.48341E+02 -6.02837E+03 kJ/mol
Virial tensor element (3,3) 2.53363E+02 3.18478E+02 4.83625E+03 2.53363E+02 3.18478E+02 4.83625E+03 kJ/mol
Pressure tensor element (1,1) 3.95805E+07 7.10735E+06 -7.32122E+07 3.95805E+07 7.10735E+06 -7.32122E+07 Pa
Pressure tensor element (1,2) 6.09699E+06 1.51070E+07 -6.89540E+07 6.09699E+06 1.51070E+07 -6.89540E+07 Pa
Pressure tensor element (1,3) 1.32601E+07 2.01242E+07 -1.00702E+08 1.32601E+07 2.01242E+07 -1.00702E+08 Pa
Pressure tensor element (2,1) 5.08262E+06 1.94738E+07 2.52563E+07 5.08262E+06 1.94738E+07 2.52563E+07 Pa
Pressure tensor element (2,2) -6.32166E+05 1.13082E+07 -1.68561E+08 -6.32166E+05 1.13082E+07 -1.68561E+08 Pa
Pressure tensor element (2,3) 6.63245E+06 2.38648E+07 1.94797E+08 6.63245E+06 2.38648E+07 1.94797E+08 Pa
Pressure tensor element (3,1) 9.38003E+06 1.78421E+07 9.86557E+07 9.38003E+06 1.78421E+07 9.86557E+07 Pa
Pressure tensor element (3,2) 5.58010E+06 2.34733E+07 4.44376E+08 5.58010E+06 2.34733E+07 4.44376E+08 Pa
Pressure tensor element (3,3) 2.91781E+07 2.05074E+07 -3.01120E+08 2.91781E+07 2.05074E+07 -3.01120E+08 Pa
Kinetic energy element (1,1) 3.17239E+02 1.23182E+01 -1.78117E+02 3.17239E+02 1.23182E+01 -1.78117E+02 kJ/mol
Kinetic energy element (1,2) 9.01180E-01 1.01438E+01 -2.61408E+02 9.01180E-01 1.01438E+01 -2.61408E+02 kJ/mol
Kinetic energy element (1,3) -2.74672E+01 7.27889E+00 -1.02646E+02 -2.74672E+01 7.27889E+00 -1.02646E+02 kJ/mol
Kinetic energy element (2,1) 9.01180E-01 1.01438E+01 -2.61408E+02 9.01180E-01 1.01438E+01 -2.61408E+02 kJ/mol
Kinetic energy element (2,2) 3.38816E+02 2.63086E+01 5.16795E+02 3.38816E+02 2.63086E+01 5.16795E+02 kJ/mol
Kinetic energy element (2,3) -1.12814E+00 1.33201E+01 2.29337E+02 -1.12814E+00 1.33201E+01 2.29337E+02 kJ/mol
Kinetic energy element (3,1) -2.74672E+01 7.27889E+00 -1.02646E+02 -2.74672E+01 7.27889E+00 -1.02646E+02 kJ/mol
Kinetic energy element (3,2) -1.12814E+00 1.33201E+01 2.29337E+02 -1.12814E+00 1.33201E+01 2.29337E+02 kJ/mol
Kinetic energy element (3,3) 3.39041E+02 1.33922E+01 2.43776E+02 3.39041E+02 1.33922E+01 2.43776E+02 kJ/mol
Box x-dimension 2.00525E+00 1.38461E-03 4.72298E-02 2.00525E+00 1.38461E-03 4.72298E-02 nm
Box y-dimension 2.00525E+00 1.38461E-03 4.72298E-02 2.00525E+00 1.38461E-03 4.72298E-02 nm
Box z-dimension 2.00525E+00 1.38461E-03 4.72298E-02 2.00525E+00 1.38461E-03 4.72298E-02 nm
Energy solute 1 intra-electrostatic 1.08235E+01 7.86302E-02 8.42824E-02 1.08235E+01 7.86302E-02 8.42824E-02 kJ/mol
Energy solute 1 intra-van der Waals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solute 1-solvent electrostatic-9.15935E+01 7.88660E+00 1.52922E+01 -9.15935E+01 7.88660E+00 1.52922E+01 kJ/mol
Energy solute 1-solvent van der Waals-8.75830E+00 2.74472E+00 -5.94684E+01 -8.75830E+00 2.74472E+00 -5.94684E+01 kJ/mol
Energy solute 1 bonds 9.08071E-01 8.91649E-01 -4.68778E+00 9.08071E-01 8.91649E-01 -4.68778E+00 kJ/mol
Energy solute 1 angles 9.56765E+00 2.72822E+00 -1.21413E+01 9.56765E+00 2.72822E+00 -1.21413E+01 kJ/mol
Energy solute 1-solvent electrostatic-3.90811E+01 1.04738E+01 2.58856E+02 -3.90811E+01 1.04738E+01 2.58856E+02 kJ/mol
Energy solute 1-solvent van der Waals-1.69785E+01 7.53472E+00 -2.45500E+02 -1.69785E+01 7.53472E+00 -2.45500E+02 kJ/mol
Energy solute 1 bonds 1.08739E+00 1.11397E+00 -3.07231E+00 1.08739E+00 1.11397E+00 -3.07231E+00 kJ/mol
Energy solute 1 angles 9.38554E+00 2.52197E+00 -4.84726E-01 9.38554E+00 2.52197E+00 -4.84726E-01 kJ/mol
Energy solute 1 Urey-Bradley 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solute 1 proper dihedrals 1.02036E+01 1.89734E+00 -5.57119E+01 1.02036E+01 1.89734E+00 -5.57119E+01 kJ/mol
Energy solute 1 proper dihedrals 1.00296E+01 1.93239E+00 -6.52872E+01 1.00296E+01 1.93239E+00 -6.52872E+01 kJ/mol
Energy solute 1 improper dihedrals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solute 1 van der Waals 3rd 2.08617E+00 1.00609E+00 -4.47096E+00 2.08617E+00 1.00609E+00 -4.47096E+00 kJ/mol
Energy solute 1 electrostatic 3rd 8.19956E+00 2.01601E+00 -4.13520E+01 8.19956E+00 2.01601E+00 -4.13520E+01 kJ/mol
Energy solute 1 van der Waals 3rd 2.15916E+00 1.05207E+00 -7.50682E+00 2.15916E+00 1.05207E+00 -7.50682E+00 kJ/mol
Energy solute 1 electrostatic 3rd -2.39562E+01 5.94394E-01 -3.83975E+00 -2.39562E+01 5.94394E-01 -3.83975E+00 kJ/mol
Energy solute 1 van der Waals nb 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol
Energy solute 1 electrostatic nb 2.98898E+01 4.66210E-01 9.96901E+00 2.98898E+01 4.66210E-01 9.96901E+00 kJ/mol
Energy solute 1 kinetic 2.37097E+01 4.63944E+00 1.24481E+02 2.37097E+01 4.63944E+00 1.24481E+02 kJ/mol
Energy solute 1 potential 1.06790E+01 5.69968E+00 -1.30483E+02 1.06790E+01 5.69968E+00 -1.30483E+02 kJ/mol
Energy solute 1 electrostatic nb 1.08235E+01 7.86302E-02 8.42824E-02 1.08235E+01 7.86302E-02 8.42824E-02 kJ/mol
Energy solute 1 kinetic 2.30679E+01 4.66978E+00 1.18248E+02 2.30679E+01 4.66978E+00 1.18248E+02 kJ/mol
Energy solute 1 potential -1.85008E+01 5.09448E+00 -7.34286E+01 -1.85008E+01 5.09448E+00 -7.34286E+01 kJ/mol
TIMING ANALYSIS
@ -597,10 +667,10 @@
------------------------------
create destroy get put acc scatter gather read&inc
calls: 7 7 1159 2406 700 0 0 0
calls: 7 7 1162 2274 700 0 0 0
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 5.27e+06 7.17e+06 4.55e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.30e+06 5.61e+04 7.71e+05 0.00e+00 0.00e+00 0.00e+00
bytes total: 5.27e+06 7.15e+06 4.55e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote: 1.30e+06 5.62e+04 7.72e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 184936 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@ -612,6 +682,6 @@ MA usage statistics:
current number of blocks 0 0
maximum number of blocks 22 90
current total bytes 0 0
maximum total bytes 17298112 32494344
maximum total bytes 17298208 32494344
maximum total K-bytes 17299 32495
maximum total M-bytes 18 33

60
QA/tests/ethanol/ethanol_md.tst
View file

@ -1,60 +1,60 @@
Time = 0.001
Temperature = 301.28
Temperature = 301.25
Volume = 0.00
Pressure = 1.05E+08
Pressure = 1.15E+08
Energy = 0.000E+00
Time = 0.002
Temperature = 300.08
Temperature = 300.01
Volume = 8.03
Pressure = 1.03E+08
Energy = -8.858E+03
Pressure = 1.14E+08
Energy = -8.873E+03
Time = 0.003
Temperature = 298.83
Temperature = 298.74
Volume = 8.03
Pressure = 1.02E+08
Energy = -8.859E+03
Pressure = 1.12E+08
Energy = -8.874E+03
Time = 0.004
Temperature = 297.73
Temperature = 297.63
Volume = 8.03
Pressure = 1.01E+08
Energy = -8.856E+03
Pressure = 1.11E+08
Energy = -8.872E+03
Time = 0.005
Temperature = 296.94
Temperature = 296.86
Volume = 8.03
Pressure = 9.93E+07
Energy = -8.856E+03
Pressure = 1.09E+08
Energy = -8.872E+03
Time = 0.006
Temperature = 296.64
Temperature = 296.58
Volume = 8.03
Pressure = 9.69E+07
Energy = -8.856E+03
Pressure = 1.06E+08
Energy = -8.871E+03
Time = 0.007
Temperature = 296.92
Temperature = 296.85
Volume = 8.03
Pressure = 9.44E+07
Energy = -8.857E+03
Pressure = 1.04E+08
Energy = -8.871E+03
Time = 0.008
Temperature = 297.80
Temperature = 297.69
Volume = 8.03
Pressure = 9.12E+07
Energy = -8.856E+03
Pressure = 1.01E+08
Energy = -8.870E+03
Time = 0.009
Temperature = 299.23
Volume = 8.03
Pressure = 8.79E+07
Energy = -8.857E+03
Temperature = 299.03
Volume = 8.04
Pressure = 9.75E+07
Energy = -8.869E+03
Time = 0.010
Temperature = 301.09
Temperature = 300.75
Volume = 8.04
Pressure = 8.40E+07
Energy = -8.855E+03
Pressure = 9.39E+07
Energy = -8.868E+03

1
QA/tests/ethanol/ethanol_ti.nw
View file

@ -1,3 +1,4 @@
echo
memory noverify heap 1 mb stack 32 mb global 8 mb
start ethanol_ti

18
QA/tests/ethanol/ethanol_ti.tst
View file

@ -7,18 +7,18 @@ Energy = -8.957E+03
Iteration = 0
Energy = -8.961E+03
Iteration = 0
Energy = -8.955E+03
Iteration = 0
Energy = -8.957E+03
Iteration = 0
Energy = -8.957E+03
Iteration = 0
Energy = -8.956E+03
Iteration = 0
Energy = -8.957E+03
Iteration = 0
Energy = -8.957E+03
Iteration = 0
Energy = -8.957E+03
Iteration = 0
Energy = -8.959E+03

179
QA/tests/geom_zmatrix/geom_zmatrix.out
View file

@ -33,7 +33,7 @@ task dft
Northwest Computational Chemistry Package (NWChem) 4.6
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
@ -41,79 +41,43 @@ task dft
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998,
1999, 2000, 2001, 2002, 2003, 2004
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = twix
program = /home/edo/nwchem-4.6/bin/LINUX/nwchem
date = Fri Sep 24 11:10:17 2004
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:21:22 2010
compiled = Fri Sep 24 10:44:46 PDT 2004
source = /home/edo/nwchem-4.6
nwchem branch = 4.6
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = geom_zmatrix.nw
prefix = geom_zmatrix.
data base = ./geom_zmatrix.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/geom_zmatrix.db
status = startup
nproc = 1
nproc = 4
time left = -1s
@ -121,19 +85,19 @@ task dft
Memory information
------------------
heap = 39321594 doubles = 300.0 Mbytes
stack = 13107187 doubles = 100.0 Mbytes
global = 52428804 doubles = 400.0 Mbytes (within heap+stack)
total = 52428781 doubles = 400.0 Mbytes
verify = yes
hardfail = no
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
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -243,6 +207,9 @@ task dft
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Summary of "ao basis" -> "" (cartesian)
@ -252,6 +219,7 @@ task dft
* 6-31G* on all atoms
NWChem DFT Module
-----------------
@ -304,18 +272,19 @@ task dft
Caching 1-el integrals
Time prior to 1st pass: 0.2
Time after variat. SCF: 0.1
Time prior to 1st pass: 0.1
Total DFT energy = -151.654032043488
One electron energy = -294.181087745043
Coulomb energy = 117.948703109966
Exchange-Corr. energy = -17.565237877556
Nuclear repulsion energy = 42.143590469145
Total DFT energy = -151.654032043400
One electron energy = -294.181087745013
Coulomb energy = 117.948703110035
Exchange-Corr. energy = -17.565237877567
Nuclear repulsion energy = 42.143590469145
Numeric. integr. density = 20.000002064129
Numeric. integr. density = 20.000002065346
Total iterative time = 1.9s
Total iterative time = 0.2s
@ -326,41 +295,33 @@ task dft
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.6" (2004), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
T. P. Straatsma, E. Apra, T. L. Windus, E. J. Bylaska, W. de Jong,
S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, R. J. Harrison,
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, A. A. Auer, 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, M. Rosing, G. Sandrone, M. Stave, H. Taylor,
G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.6" (2004),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
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.
Total times cpu: 2.2s wall: 2.7s
Total times cpu: 0.3s wall: 0.4s

1237
QA/tests/grad_ozone/grad_ozone.out
View file

File diff suppressed because it is too large Load diff

362
QA/tests/h2mp2/h2mp2.out
View file

@ -37,7 +37,7 @@ task mp2 gradient numerical
Northwest Computational Chemistry Package (NWChem) 4.0
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
@ -45,78 +45,43 @@ task mp2 gradient numerical
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = snickers
program = /msrc/home/sohirata/nwchem/bin/LINUX/nwchem
date = Fri Jan 4 14:18:43 2002
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:21:07 2010
compiled = Fri Jan 4 13:57:12 PST 2002
source = /msrc/home/sohirata/nwchem
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = h2mp2.nw
prefix = h2o.
data base = ./h2o.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db
status = startup
nproc = 1
nproc = 4
time left = -1s
@ -124,19 +89,19 @@ task mp2 gradient numerical
Memory information
------------------
heap = 8847354 doubles = 67.5 Mbytes
stack = 2949107 doubles = 22.5 Mbytes
global = 11796484 doubles = 90.0 Mbytes (within heap+stack)
total = 11796461 doubles = 90.0 Mbytes
verify = yes
hardfail = no
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
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -145,9 +110,8 @@ task mp2 gradient numerical
-------------------
H2 MP2 gradient at this geometry exposed bug in shell pair ordering
-------------------------------------------------------------------
H2 MP2 gradient at this geometry exposed bug in shell pair ordering
-------------------------------------------------------------------
ORDER OF PRIMARY AXIS IS BEING SET TO 4
D4H symmetry detected
@ -201,8 +165,16 @@ task mp2 gradient numerical
1
XYZ format geometry
-------------------
2
geometry
H 0.00000000 0.00000000 -0.89903128
H 0.00000000 0.00000000 0.89903128
library name resolved from: .nwchemrc
library file name is: </msrc/proj/nwchem/share/library>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
@ -265,7 +237,7 @@ task mp2 gradient numerical
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./h2o.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs
use symmetry = T
symmetry adapt = T
@ -293,7 +265,7 @@ task mp2 gradient numerical
eu 0
Forming initial guess at 0.2s
Forming initial guess at 0.0s
Superposition of Atomic Density Guess
@ -324,7 +296,7 @@ task mp2 gradient numerical
1 a1g 2 a2u 3 a2u 4 a1g
Starting SCF solution at 0.3s
Starting SCF solution at 0.1s
@ -332,24 +304,27 @@ task mp2 gradient numerical
Quadratically convergent ROHF
Convergence threshold : 1.000E-06
Maximum no. of iterations : 20
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
#quartets = 3.700E+01 #integrals = 3.700E+01 #direct = 0.0% #cached =100.0%
#quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0%
Integral file = ./h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 16698
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -0.9463575246 3.14E-03 3.14E-03 0.2
2 -0.9463585479 2.00E-07 2.00E-07 0.2
1 -0.9463575246 3.14D-03 3.14D-03 0.0
2 -0.9463585479 2.00D-07 2.00D-07 0.0
Final RHF results
@ -357,7 +332,7 @@ task mp2 gradient numerical
Total SCF energy = -0.946358547943
One-electron energy = -1.682163617988
Two-electron energy = 0.441500932190
Two-electron energy = 0.441500932191
Nuclear repulsion energy = 0.294304137854
Time for solution = 0.0s
@ -388,33 +363,33 @@ task mp2 gradient numerical
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 1 Occ=2.000000E+00 E=-3.995809E-01 Symmetry=a1g
MO Center= 0.0E+00, 0.0E+00, 5.3E-17, r^2= 1.6E+00
Vector 1 Occ=2.000000D+00 E=-3.995809D-01 Symmetry=a1g
MO Center= 0.0D+00, 0.0D+00, 2.8D-17, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.451664 1 H s 4 0.451664 2 H s
3 0.225752 2 H s 1 0.225752 1 H s
Vector 2 Occ=0.000000E+00 E= 3.428911E-03 Symmetry=a2u
MO Center= 0.0E+00, 0.0E+00, -1.6E-16, r^2= 2.1E+00
Vector 2 Occ=0.000000D+00 E= 3.428911D-03 Symmetry=a2u
MO Center= 0.0D+00, 0.0D+00, 1.1D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.689058 2 H s 2 -0.689058 1 H s
1 -0.227896 1 H s 3 0.227896 2 H s
2 0.689058 1 H s 4 -0.689058 2 H s
3 -0.227896 2 H s 1 0.227896 1 H s
Vector 3 Occ=0.000000E+00 E= 1.015587E+00 Symmetry=a2u
MO Center= 0.0E+00, 0.0E+00, 5.2E-15, r^2= 2.3E+00
Vector 3 Occ=0.000000D+00 E= 1.015587D+00 Symmetry=a2u
MO Center= 0.0D+00, 0.0D+00, -1.1D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.003340 2 H s 2 -1.003340 1 H s
3 -0.928020 2 H s 1 0.928020 1 H s
2 1.003340 1 H s 4 -1.003340 2 H s
1 -0.928020 1 H s 3 0.928020 2 H s
Vector 4 Occ=0.000000E+00 E= 1.033669E+00 Symmetry=a1g
MO Center= 0.0E+00, 0.0E+00, -4.8E-15, r^2= 1.8E+00
Vector 4 Occ=0.000000D+00 E= 1.033669D+00 Symmetry=a1g
MO Center= 0.0D+00, 0.0D+00, 1.1D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.922298 1 H s 3 0.922298 2 H s
2 -0.673609 1 H s 4 -0.673609 2 H s
3 0.922298 2 H s 1 0.922298 1 H s
4 -0.673609 2 H s 2 -0.673609 1 H s
center of mass
@ -454,7 +429,7 @@ task mp2 gradient numerical
2 0 0 2 -1.058288 0.000000 5.772677
Parallel integral file used 1 records with 0 large values
Parallel integral file used 4 records with 0 large values
NWChem MP2 Semi-direct Energy/Gradient Module
---------------------------------------------
@ -463,9 +438,6 @@ task mp2 gradient numerical
H2 MP2 gradient at this geometry exposed bug in shell pair ordering
Read molecular orbitals from ./h2o.movecs
Basis functions = 4
Molecular orbitals = 4
Frozen core = 0
@ -477,23 +449,26 @@ task mp2 gradient numerical
Use MO symmetry = F
Use skeleton AO sym = T
AO/Fock/Back tols = 1.0E-09 1.0E-09 1.0E-09
AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09
GA uses MA = T GA memory limited = F
GA uses MA = F GA memory limited = T
Available: local mem= 11795432 global mem= 0 local disk=**********
1 passes of 1: 770157 0 61.
Available:
local mem= 3.28D+07
global mem= 3.28D+07
local disk= 1.44D+09
1 passes of 1: 933224 29 29.
Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.3s
Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.2s
Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
Done moints_semi at 0.4s
Done maket at 0.4s
Done pijab at 0.4s
Done wijab at 0.4s
Done lai at 0.4s
The energy from the two PDM is 0.0385257259
Done nonsep at 0.4s
Done multipass loop at 0.4s
Done moints_semi at 0.2s
Done maket at 0.2s
Done pijab at 0.2s
Done wijab at 0.2s
Done lai at 0.2s
The energy from the two PDM is 3.852572588593053E-002
Done nonsep at 0.2s
Done multipass loop at 0.2s
-------------------------------------------
@ -508,36 +483,36 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
------------------
Read molecular orbitals from ./h2o.movecs
scftype = RHF
nclosed = 1
nopen = 0
variables = 3
tolerance = 1.0E-04
tolerance = 1.0D-04
max. iter = 100
#quartets = 3.700E+01 #integrals = 3.700E+01 #direct = 0.0% #cached =100.0%
#quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0%
Integral file = ./h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 16698
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
----- linear solve (tol: 1.0E-04 prod-acc: 3.1E-09) -----
iter nbas rnorm rnorm-scal ratio time
---- ---- ----------- ----------- --------- -------
1 1 1.1360E-17 2.0992E-16 0.0000 0.3
1 1 2.2417E-17 4.1425E-16 0.0000 0.1
CPHF converged to 2.1E-16 in 1 iters
CPHF converged to 4.1D-16 in 1 iters
Parallel integral file used 1 records with 0 large values
Parallel integral file used 4 records with 0 large values
Dipole Moments (a.u.)
--------------
@ -557,13 +532,10 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
3 0.0006
4 0.0002
MP2 natural orbitals output to ./h2o.mp2nos
MP2 natural orbitals output to /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.mp2nos
Using symmetry
Read molecular orbitals from ./h2o.movecs
mp2 ENERGY GRADIENTS
@ -575,7 +547,7 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.01 |
| CPU | 0.00 | 0.00 |
----------------------------------------
| WALL | 0.00 | 0.00 |
----------------------------------------
@ -583,28 +555,29 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
Performance information
-----------------------
Timer overhead = 3.00E-06 seconds/call
Timer overhead = 3.00D-07 seconds/call
Nr. of calls CPU time (s) Wall time (s)
------------------------- --------------------- ---------------------
Name Min Avg Max Min Avg Max Min Avg Max
mp2: moints 1 1 1 2.00E-02 2.00E-02 2.00E-02 2.59E-02 2.59E-02 2.59E-02
mp2: maket 1 1 1 0.0 0.0 0.0 4.58E-04 4.58E-04 4.58E-04
mp2: pijab 1 1 1 0.0 0.0 0.0 1.76E-04 1.76E-04 1.76E-04
mp2: wijab 1 1 1 0.0 0.0 0.0 1.54E-04 1.54E-04 1.54E-04
mp2: lai 1 1 1 0.0 0.0 0.0 1.56E-04 1.56E-04 1.56E-04
mp2: backt 1 1 1 0.0 0.0 0.0 2.58E-04 2.58E-04 2.58E-04
mp2: nonsep 1 1 1 3.00E-02 3.00E-02 3.00E-02 3.36E-02 3.36E-02 3.36E-02
mp2: laifock 1 1 1 1.00E-02 1.00E-02 1.00E-02 1.14E-02 1.14E-02 1.14E-02
mp2: cphf 1 1 1 2.00E-02 2.00E-02 2.00E-02 4.84E-02 4.84E-02 4.84E-02
mp2: wijfock 1 1 1 1.00E-02 1.00E-02 1.00E-02 1.15E-02 1.15E-02 1.15E-02
mp2: sep 1 1 1 2.00E-02 2.00E-02 2.00E-02 1.49E-02 1.49E-02 1.49E-02
mp2: total 1 1 1 0.18 0.18 0.18 0.29 0.29 0.29
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 2.00E-3 3.00E-3 4.00E-3 2.95E-3 3.08E-3 3.13E-3 3.13E-3 0.0 0.0 0.0
mp2: make 1 1 1 1.00E-3 1.00E-3 1.00E-3 1.30E-3 1.37E-3 1.47E-3 1.47E-3 0.0 0.0 0.0
mp2: pija 1 1 1 0.0 0.0 0.0 3.79E-5 7.85E-5 9.30E-5 9.30E-5 0.0 0.0 0.0
mp2: wija 1 1 1 0.0 0.0 0.0 3.60E-5 8.18E-5 9.70E-5 9.70E-5 0.0 0.0 0.0
mp2: lai 1 1 1 0.0 7.50E-4 1.00E-3 4.60E-5 8.64E-5 9.99E-5 9.99E-5 0.0 0.0 0.0
mp2: back 1 1 1 0.0 0.0 0.0 1.03E-4 1.04E-4 1.06E-4 1.06E-4 0.0 0.0 0.0
mp2: nons 1 1 1 0.0 0.0 0.0 4.66E-4 4.70E-4 4.77E-4 4.77E-4 0.0 0.0 0.0
mp2: laif 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.93E-3 2.93E-3 2.93E-3 2.93E-3 0.0 0.0 0.0
mp2: cphf 1 1 1 2.10E-2 2.30E-2 2.50E-2 6.56E-2 6.57E-2 6.57E-2 6.57E-2 0.0 0.0 0.0
mp2: wijf 1 1 1 2.00E-3 2.25E-3 3.00E-3 3.08E-3 3.08E-3 3.08E-3 3.08E-3 0.0 0.0 0.0
mp2: sep 1 1 1 4.00E-3 4.50E-3 5.00E-3 5.25E-3 5.25E-3 5.25E-3 5.25E-3 0.0 0.0 0.0
mp2: tota 1 1 1 6.40E-2 6.42E-2 6.50E-2 0.15 0.15 0.15 0.15 0.0 0.0 0.0
The average no. of pstat calls per process was 1.20E+01 with a timing overhead of 3.60E-05s
The average no. of pstat calls per process was 1.20D+01
with a timing overhead of 3.60D-06s
Task times cpu: 0.3s wall: 0.4s
Task times cpu: 0.1s wall: 0.3s
NWChem Input Module
@ -621,9 +594,9 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
Saving state for mp2 with suffix numg
./h2o.movecs
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs
Finite difference step 3.00000E-02
Finite difference step 3.00000D-02
Use five point formula T
step 1 +2 -0.99057110
@ -643,16 +616,10 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
Deleting state for mp2 with suffix numg
./h2o.movecs
Task times cpu: 0.5s wall: 0.6s
NWChem Input Module
-------------------
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs
Task times cpu: 0.2s wall: 1.1s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -663,11 +630,11 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s
------------------------------
create destroy get put acc scatter gather read&inc
calls: 642 642 4313 1772 2313 1 0 0
bytes total: 2.13e+05 7.03e+04 1.01e+05 8.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2880 bytes
calls: 748 748 2174 928 930 0 0 141
number of processes/call 1.13e+00 1.21e+00 1.04e+00 0.00e+00 0.00e+00
bytes total: 1.23e+05 4.67e+04 2.56e+04 0.00e+00 0.00e+00 1.13e+03
bytes remote: 7.31e+03 5.08e+03 6.08e+02 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2080 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -676,58 +643,47 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 54 36
maximum number of blocks 25 36
current total bytes 0 0
maximum total bytes 1061124 15132892
maximum total K-bytes 1062 15133
maximum total M-bytes 2 16
maximum total bytes 1054464 22508936
maximum total K-bytes 1055 22509
maximum total M-bytes 2 23
NWChem Input Module
-------------------
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.0.1" (2001), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska,
G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood,
H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju,
R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas,
J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.0.1" (2001),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
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.
REFERENCES
----------
Where appropriate, please cite the following reference(s)
when publishing results obtained with NWChem:
1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison,
R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols,
H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha,
"Parallel Computational Chemistry Made Easier: The Development of NWChem,"
Int. J. Quantum Chem. Symposium 29, 475-483 (1995).
Total times cpu: 0.9s wall: 1.2s
Total times cpu: 0.4s wall: 1.4s

1
QA/tests/h2o-camb3lyp-pol-cdfit/h2o-camb3lyp-pol-cdfit.nw
View file

@ -1,3 +1,4 @@
echo
start h2o-camb3lyp-pol-cdfit
geometry units angstrom

1
QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.nw
View file

@ -1,3 +1,4 @@
echo
start h2o-camb3lyp-pol
geometry units angstrom

1
QA/tests/h2o-cambeckehh/h2o-cambeckehh.nw
View file

@ -1,3 +1,4 @@
echo
start h2o-cambeckehh
geometry units angstrom

1
QA/tests/h2o-campbe0/h2o-campbe0.nw
View file

@ -1,3 +1,4 @@
echo
start h2o-campbe0
geometry units angstrom

1
QA/tests/h2o-lcpbe/h2o-lcpbe.nw
View file

@ -1,3 +1,4 @@
echo
start h2o-lcpbe
geometry units angstrom

1
QA/tests/h2o-noscf/h2o.nw
View file

@ -1,3 +1,4 @@
echo
start h2o
geometry units angstrom

2
QA/tests/h2o/h2o.nw
View file

@ -20,4 +20,4 @@ scf
singlet
end
task scf energy
task scf gradient

330
QA/tests/h2o/h2o.out
View file

@ -20,6 +20,11 @@ basis
H library 6-31g*
end
scf
rohf
singlet
end
task scf gradient
================================================================================
@ -28,7 +33,7 @@ task scf gradient
Northwest Computational Chemistry Package (NWChem) 4.0
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
@ -36,78 +41,43 @@ task scf gradient
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = snickers
program = /msrc/home/sohirata/nwchem/bin/LINUX/nwchem
date = Fri Jan 4 14:32:31 2002
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:21:10 2010
compiled = Fri Jan 4 13:57:12 PST 2002
source = /msrc/home/sohirata/nwchem
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = h2o.nw
prefix = h2o.
data base = ./h2o.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db
status = startup
nproc = 1
nproc = 4
time left = -1s
@ -115,19 +85,19 @@ task scf gradient
Memory information
------------------
heap = 5898234 doubles = 45.0 Mbytes
stack = 3014643 doubles = 23.0 Mbytes
global = 8912900 doubles = 68.0 Mbytes (within heap+stack)
total = 8912877 doubles = 68.0 Mbytes
verify = yes
hardfail = no
heap = 655361 doubles = 5.0 Mbytes
stack = 3014657 doubles = 23.0 Mbytes
global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack)
total = 8912898 doubles = 68.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -194,6 +164,15 @@ task scf gradient
2 Stretch 1 3 0.95697
3 Bend 2 1 3 104.51124
XYZ format geometry
-------------------
3
geometry
O 0.00000000 0.00000000 0.11715984
H -0.75672347 0.00000000 -0.46863937
H 0.75672347 0.00000000 -0.46863937
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -220,7 +199,7 @@ task scf gradient
library name resolved from: .nwchemrc
library file name is: </msrc/proj/nwchem/share/library>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
@ -282,7 +261,7 @@ task scf gradient
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./h2o.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs
use symmetry = T
symmetry adapt = T
@ -304,7 +283,7 @@ task scf gradient
b2 3
Forming initial guess at 0.3s
Forming initial guess at 0.0s
Superposition of Atomic Density Guess
@ -336,7 +315,7 @@ task scf gradient
11 a1 12 b1 13 a1 14 a1 15 a2
Starting SCF solution at 0.4s
Starting SCF solution at 0.1s
@ -344,38 +323,41 @@ task scf gradient
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
#quartets = 1.009E+03 #integrals = 5.756E+03 #direct = 0.0% #cached =100.0%
#quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0%
Integral file = ./h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 16698
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -75.9747705720 8.31E-01 3.41E-01 0.4
2 -76.0080998408 1.84E-01 1.02E-01 0.4
3 -76.0104204896 4.08E-02 2.40E-02 0.4
4 -76.0105383771 1.63E-03 9.29E-04 0.5
5 -76.0105386160 2.29E-06 9.65E-07 0.5
1 -75.9747705720 8.31D-01 3.41D-01 0.1
2 -76.0080998407 1.84D-01 1.02D-01 0.1
3 -76.0104204895 4.08D-02 2.40D-02 0.1
4 -76.0105383770 1.63D-03 9.29D-04 0.1
5 -76.0105386160 2.29D-06 9.65D-07 0.1
Final RHF results
------------------
Total SCF energy = -76.010538615981
One-electron energy = -123.058841737815
Two-electron energy = 37.851104681637
Total SCF energy = -76.010538615958
One-electron energy = -123.058841737824
Two-electron energy = 37.851104681668
Nuclear repulsion energy = 9.197198440198
Time for solution = 0.2s
Time for solution = 0.1s
@ -415,107 +397,107 @@ task scf gradient
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000E+00 E=-1.341930E+00 Symmetry=a1
MO Center= -5.3E-17, 2.2E-17, -5.6E-02, r^2= 5.0E-01
Vector 2 Occ=2.000000D+00 E=-1.341930D+00 Symmetry=a1
MO Center= -1.3D-16, -1.1D-17, -5.6D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.475861 1 O s 6 0.439200 1 O s
1 -0.209676 1 O s
Vector 3 Occ=2.000000E+00 E=-7.070590E-01 Symmetry=b1
MO Center= 3.3E-16, -8.6E-18, -1.0E-01, r^2= 7.7E-01
Vector 3 Occ=2.000000D+00 E=-7.070590D-01 Symmetry=b1
MO Center= 2.4D-16, 2.5D-18, -1.0D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.507652 1 O px 7 0.306488 1 O px
18 0.230979 3 H s 16 -0.230979 2 H s
16 -0.230979 2 H s 18 0.230979 3 H s
Vector 4 Occ=2.000000E+00 E=-5.710706E-01 Symmetry=a1
MO Center= 5.1E-18, 6.2E-17, 1.7E-01, r^2= 6.9E-01
Vector 4 Occ=2.000000D+00 E=-5.710706D-01 Symmetry=a1
MO Center= 6.0D-17, -4.1D-19, 1.7D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.555445 1 O pz 9 0.403175 1 O pz
6 0.325537 1 O s 2 0.164592 1 O s
Vector 5 Occ=2.000000E+00 E=-4.979252E-01 Symmetry=b2
MO Center= -2.0E-17, -5.8E-17, 9.7E-02, r^2= 6.0E-01
Vector 5 Occ=2.000000D+00 E=-4.979252D-01 Symmetry=b2
MO Center= 5.4D-18, -1.1D-16, 9.7D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.639616 1 O py 8 0.511469 1 O py
Vector 6 Occ=0.000000E+00 E= 2.108019E-01 Symmetry=a1
MO Center= -1.8E-16, 1.9E-17, -6.5E-01, r^2= 2.6E+00
Vector 6 Occ=0.000000D+00 E= 2.108019D-01 Symmetry=a1
MO Center= -5.6D-16, 1.5D-16, -6.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.415543 1 O s 17 -1.041448 2 H s
19 -1.041448 3 H s 9 -0.508219 1 O pz
5 -0.217055 1 O pz
Vector 7 Occ=0.000000E+00 E= 3.042325E-01 Symmetry=b1
MO Center= -6.1E-16, 9.3E-18, -6.2E-01, r^2= 2.7E+00
Vector 7 Occ=0.000000D+00 E= 3.042325D-01 Symmetry=b1
MO Center= 1.1D-16, 0.0D+00, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.395012 2 H s 19 -1.395012 3 H s
7 0.833804 1 O px 3 0.329272 1 O px
Vector 8 Occ=0.000000E+00 E= 1.022734E+00 Symmetry=b1
MO Center= -4.9E-16, 5.1E-17, -4.7E-02, r^2= 1.4E+00
Vector 8 Occ=0.000000D+00 E= 1.022734D+00 Symmetry=b1
MO Center= 1.9D-16, -3.3D-20, -4.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.838912 2 H s 18 -0.838912 3 H s
7 0.662617 1 O px 17 -0.459237 2 H s
19 0.459237 3 H s 12 0.343167 1 O dxz
18 0.838912 3 H s 16 -0.838912 2 H s
7 -0.662617 1 O px 19 -0.459237 3 H s
17 0.459237 2 H s 12 -0.343167 1 O dxz
Vector 9 Occ=0.000000E+00 E= 1.131842E+00 Symmetry=a1
MO Center= -1.7E-16, -6.2E-17, 2.0E-01, r^2= 1.6E+00
Vector 9 Occ=0.000000D+00 E= 1.131842D+00 Symmetry=a1
MO Center= 1.6D-17, 6.4D-18, 2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.636694 1 O s 2 -0.921950 1 O s
9 0.708674 1 O pz 18 0.548807 3 H s
16 0.548807 2 H s 19 -0.474054 3 H s
9 0.708674 1 O pz 16 0.548807 2 H s
18 0.548807 3 H s 19 -0.474054 3 H s
17 -0.474054 2 H s 5 -0.419234 1 O pz
13 -0.387487 1 O dyy 15 -0.318052 1 O dzz
Vector 10 Occ=0.000000E+00 E= 1.167786E+00 Symmetry=b2
MO Center= -3.5E-17, 1.7E-16, 1.1E-01, r^2= 1.1E+00
Vector 10 Occ=0.000000D+00 E= 1.167786D+00 Symmetry=b2
MO Center= 7.0D-17, -6.9D-16, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.036049 1 O py 4 -0.962745 1 O py
Vector 11 Occ=0.000000E+00 E= 1.171944E+00 Symmetry=a1
MO Center= 2.5E-16, -1.2E-16, -3.9E-02, r^2= 1.1E+00
Vector 11 Occ=0.000000D+00 E= 1.171944D+00 Symmetry=a1
MO Center= 5.2D-17, 7.2D-16, -3.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761011 1 O pz 18 0.661200 3 H s
16 0.661200 2 H s 6 -0.462714 1 O s
5 0.761011 1 O pz 16 0.661200 2 H s
18 0.661200 3 H s 6 -0.462714 1 O s
9 -0.370411 1 O pz 19 -0.357348 3 H s
17 -0.357348 2 H s 10 0.249351 1 O dxx
Vector 12 Occ=0.000000E+00 E= 1.380936E+00 Symmetry=b1
MO Center= 6.1E-16, -2.6E-32, 5.7E-02, r^2= 1.4E+00
Vector 12 Occ=0.000000D+00 E= 1.380936D+00 Symmetry=b1
MO Center= 2.2D-16, -1.6D-21, 5.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.537091 1 O px 3 -1.037375 1 O px
19 -0.915090 3 H s 17 0.915090 2 H s
Vector 13 Occ=0.000000E+00 E= 1.434077E+00 Symmetry=a1
MO Center= -7.2E-18, -2.5E-17, -3.9E-01, r^2= 1.4E+00
Vector 13 Occ=0.000000D+00 E= 1.434077D+00 Symmetry=a1
MO Center= -3.5D-16, -6.4D-17, -3.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.574399 1 O s 2 -1.418425 1 O s
9 -1.174649 1 O pz 19 -0.784923 3 H s
17 -0.784923 2 H s 10 -0.644454 1 O dxx
9 -1.174649 1 O pz 17 -0.784923 2 H s
19 -0.784923 3 H s 10 -0.644454 1 O dxx
5 0.506383 1 O pz 15 -0.402327 1 O dzz
16 -0.323132 2 H s 18 -0.323132 3 H s
18 -0.323132 3 H s 16 -0.323132 2 H s
Vector 14 Occ=0.000000E+00 E= 2.020054E+00 Symmetry=a1
MO Center= -3.4E-17, -3.7E-18, 1.6E-01, r^2= 6.2E-01
Vector 14 Occ=0.000000D+00 E= 2.020054D+00 Symmetry=a1
MO Center= -1.5D-18, -6.3D-18, 1.6D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.008815 1 O dzz 10 -0.580615 1 O dxx
13 -0.366779 1 O dyy 6 -0.227333 1 O s
Vector 15 Occ=0.000000E+00 E= 2.033721E+00 Symmetry=a2
MO Center= -9.6E-17, -5.5E-17, 1.2E-01, r^2= 6.1E-01
Vector 15 Occ=0.000000D+00 E= 2.033721D+00 Symmetry=a2
MO Center= -1.2D-16, 1.1D-18, 1.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.732051 1 O dxy
@ -559,7 +541,7 @@ task scf gradient
2 0 0 2 -4.444599 0.000000 1.960718
Parallel integral file used 1 records with 0 large values
Parallel integral file used 4 records with 0 large values
NWChem Gradients Module
-----------------------
@ -570,9 +552,6 @@ task scf gradient
Using symmetry
Read molecular orbitals from ./h2o.movecs
RHF ENERGY GRADIENTS
@ -585,18 +564,12 @@ task scf gradient
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.16 |
| CPU | 0.00 | 0.01 |
----------------------------------------
| WALL | 0.00 | 0.16 |
| WALL | 0.00 | 0.01 |
----------------------------------------
Task times cpu: 0.5s wall: 0.6s
NWChem Input Module
-------------------
Task times cpu: 0.1s wall: 0.2s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -607,11 +580,11 @@ task scf gradient
------------------------------
create destroy get put acc scatter gather read&inc
calls: 300 300 4629 1496 1552 1 0 0
bytes total: 1.28e+06 5.05e+05 5.67e+05 4.00e+01 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 39432 bytes
calls: 329 329 1854 662 1054 0 0 115
number of processes/call 1.19e+00 1.23e+00 1.10e+00 0.00e+00 0.00e+00
bytes total: 9.10e+05 3.37e+05 1.43e+05 0.00e+00 0.00e+00 9.20e+02
bytes remote: 1.13e+05 5.23e+04 4.22e+04 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 26048 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -620,58 +593,47 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 33 29
maximum number of blocks 19 29
current total bytes 0 0
maximum total bytes 1099696 18354140
maximum total K-bytes 1100 18355
maximum total M-bytes 2 19
maximum total bytes 1059848 22509336
maximum total K-bytes 1060 22510
maximum total M-bytes 2 23
NWChem Input Module
-------------------
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.0.1" (2001), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska,
G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood,
H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju,
R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas,
J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.0.1" (2001),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
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.
REFERENCES
----------
Where appropriate, please cite the following reference(s)
when publishing results obtained with NWChem:
1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison,
R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols,
H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha,
"Parallel Computational Chemistry Made Easier: The Development of NWChem,"
Int. J. Quantum Chem. Symposium 29, 475-483 (1995).
Total times cpu: 0.7s wall: 0.8s
Total times cpu: 0.1s wall: 0.2s

1
QA/tests/h2o_bnl/h2o_bnl.nw
View file

@ -1,3 +1,4 @@
echo
start h2o_bnl
geometry noautoz noautosym units angstrom

1
QA/tests/h2o_bnl2007_tddft/h2o.nw
View file

@ -1,3 +1,4 @@
echo
start h2o
geometry noautoz noautosym units angstrom

1
QA/tests/h2o_dk/h2o_dk.nw
View file

@ -1,3 +1,4 @@
echo
start h2o
geometry units bohr

918
QA/tests/h2o_dk/h2o_dk.out
View file

File diff suppressed because it is too large Load diff

1
QA/tests/h2o_qmd/h2o_dft.nw
View file

@ -1,3 +1,4 @@
echo
start h2o_dft
memory global 8 mb stack 16 mb heap 10 mb

1
QA/tests/h2o_qmd/h2o_scf.nw
View file

@ -1,3 +1,4 @@
echo
memory global 8 mb stack 16 mb heap 10 mb
start h2o_scf

2131
QA/tests/h2s_finite/h2s_finite.out
View file

File diff suppressed because it is too large Load diff

1
QA/tests/h3_dirdyvtst/h3_dirdyvtst.nw
View file

@ -1,3 +1,4 @@
echo
start h3
basis

1
QA/tests/h3tr1/h3tr1.nw
View file

@ -1,3 +1,4 @@
echo
start h3
basis

1
QA/tests/had/had_em.nw
View file

@ -1,3 +1,4 @@
echo
memory heap 1 mb stack 128 mb global 20 mb
start had

1
QA/tests/had/had_md.nw
View file

@ -1,3 +1,4 @@
echo
memory noverify heap 1 mb stack 128 mb global 20 mb
start had

4395
QA/tests/hess_c6h6/hess_c6h6.out
View file

File diff suppressed because it is too large Load diff

4257
QA/tests/hess_h2o/hess_h2o.out
View file

File diff suppressed because it is too large Load diff

1
QA/tests/hi_nodisk/hi_nodisk.nw
View file

@ -1,3 +1,4 @@
echo
start hi_nodisk
geometry noautoz units angstrom

27771
QA/tests/intchk/intchk.out
View file

File diff suppressed because it is too large Load diff

1
QA/tests/na_k/nak.nw
View file

@ -1,3 +1,4 @@
echo
memory noverify heap 1 mb stack 128 mb global 24 mb
start nak

1
QA/tests/na_k/nak_md.nw
View file

@ -1,3 +1,4 @@
echo
memory noverify heap 1 mb stack 128 mb global 24 mb
start nak

1
QA/tests/na_k/nak_ti.nw
View file

@ -1,3 +1,4 @@
echo
memory noverify heap 1 mb stack 32 mb global 8 mb
start nak_ti

565
QA/tests/oh2/oh2.out
View file

@ -1,7 +1,5 @@
argument 1 = oh2.nw
argument 2 =
argument 3 = oh2.nw
============================== echo of input deck ==============================
@ -29,89 +27,53 @@ task scf gradient
Northwest Computational Chemistry Package (NWChem) 3.3.1
--------------------------------------------------------
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = pitb
program = /usr/users/edo/nwchem/bin/DECOSF/nwchem
date = Mon Jun 12 16:34:39 2000
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:28:53 2010
compiled = Mon Jun 12 15:31:55 PDT 2000
source = /usr/users/edo/nwchem
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = oh2.nw
prefix = h2o.
data base = ./h2o.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db
status = startup
nproc = 2
nproc = 4
time left = -1s
@ -119,50 +81,51 @@ task scf gradient
Memory information
------------------
heap = 3892839 doubles = 31.1 Mbytes
stack = 4010804 doubles = 32.1 Mbytes
global = 3892838 doubles = 31.1 Mbytes (distinct from heap & stack)
total = 11796481 doubles = 94.4 Mbytes
verify = yes
hardfail = no
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
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
NWChem Input Module
-------------------
C2V symmetry detected
------
auto-z
------
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 0.00000000 1.43000000 -0.88560000
3 H 1.0000 0.00000000 -1.43000000 -0.88560000
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
@ -171,20 +134,41 @@ task scf gradient
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
geometry
O 0.00000000 0.00000000 0.11715984
H -0.75672347 0.00000000 -0.46863937
H 0.75672347 0.00000000 -0.46863937
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -210,6 +194,9 @@ task scf gradient
library name resolved from: .nwchemrc
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Basis "ao basis" -> "" (cartesian)
-----
O (Oxygen)
@ -222,21 +209,21 @@ task scf gradient
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
@ -244,9 +231,9 @@ task scf gradient
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)
@ -259,8 +246,8 @@ task scf gradient
NWChem SCF Module
-----------------
ao basis = "ao basis"
functions = 19
@ -270,9 +257,9 @@ task scf gradient
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./h2o.movecs
use symmetry = F
symmetry adapt = F
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs
use symmetry = T
symmetry adapt = T
Summary of "ao basis" -> "ao basis" (cartesian)
@ -283,15 +270,23 @@ task scf gradient
H 6-31g* 2 2 2s
Symmetry analysis of basis
--------------------------
a1 10
a2 1
b1 5
b2 3
Forming initial guess at 0.0s
Forming initial guess at 0.3s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -75.75081731
Non-variational initial energy
------------------------------
@ -300,9 +295,23 @@ task scf gradient
2-e energy = 36.620616
HOMO = -0.470482
LUMO = 0.114886
Starting SCF solution at 0.4s
Symmetry analysis of molecular orbitals - initial
-------------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 a1 15 a2
Starting SCF solution at 0.1s
@ -310,40 +319,57 @@ task scf gradient
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
#quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0%
#quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0%
Integral file = ./h2o.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 264
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -75.9747705720 8.31D-01 3.41D-01 0.5
2 -76.0080998408 1.84D-01 1.02D-01 0.6
3 -76.0104204896 4.08D-02 2.40D-02 0.6
4 -76.0105383771 1.63D-03 9.29D-04 0.6
5 -76.0105386160 2.29D-06 9.65D-07 0.7
1 -75.9747705720 8.31D-01 3.41D-01 0.1
2 -76.0080998407 1.84D-01 1.02D-01 0.1
3 -76.0104204895 4.08D-02 2.40D-02 0.1
4 -76.0105383770 1.63D-03 9.29D-04 0.1
5 -76.0105386160 2.29D-06 9.65D-07 0.1
Final RHF results
------------------
Total SCF energy = -67.010538615982
One-electron energy = -123.058841737816
Two-electron energy = 37.851104681636
Total SCF energy = -67.010538615958
One-electron energy = -123.058841737824
Two-electron energy = 37.851104681668
Nuclear repulsion energy = 9.197198440198
Time for solution = 0.2s
Time for solution = 0.1s
Symmetry analysis of molecular orbitals - final
-----------------------------------------------
Numbering of irreducible representations:
1 a1 2 a2 3 b1 4 b2
Orbital symmetries:
1 a1 2 a1 3 b1 4 a1 5 b2
6 a1 7 b1 8 b1 9 a1 10 b2
11 a1 12 b1 13 a1 14 a1 15 a2
Final eigenvalues
-----------------
@ -363,116 +389,126 @@ task scf gradient
13 1.4341
14 2.0201
15 2.0337
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.341930D+00
MO Center= -5.7D-17, -9.6D-16, -5.6D-02, r^2= 5.0D-01
Vector 2 Occ=2.000000D+00 E=-1.341930D+00 Symmetry=a1
MO Center= 2.9D-16, 1.3D-17, -5.6D-02, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.475861 1 O s 6 0.439200 1 O s
1 -0.209676 1 O s
Vector 3 Occ=2.000000D+00 E=-7.070590D-01
MO Center= 4.6D-17, 1.5D-15, -1.0D-01, r^2= 7.7D-01
Vector 3 Occ=2.000000D+00 E=-7.070590D-01 Symmetry=b1
MO Center= -1.1D-15, -1.7D-17, -1.0D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.507652 1 O py 8 0.306488 1 O py
16 0.230979 2 H s 18 -0.230979 3 H s
Vector 4 Occ=2.000000D+00 E=-5.710706D-01
MO Center= -6.2D-17, 1.3D-15, 1.7D-01, r^2= 6.9D-01
3 0.507652 1 O px 7 0.306488 1 O px
16 -0.230979 2 H s 18 0.230979 3 H s
Vector 4 Occ=2.000000D+00 E=-5.710706D-01 Symmetry=a1
MO Center= -1.7D-16, -1.1D-19, 1.7D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.555445 1 O pz 9 0.403175 1 O pz
6 0.325537 1 O s 2 0.164592 1 O s
Vector 5 Occ=2.000000D+00 E=-4.979252D-01
MO Center= 3.2D-16, 1.7D-16, 9.7D-02, r^2= 6.0D-01
Vector 5 Occ=2.000000D+00 E=-4.979252D-01 Symmetry=b2
MO Center= 1.8D-16, 1.9D-16, 9.7D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.639616 1 O px 7 0.511469 1 O px
Vector 6 Occ=0.000000D+00 E= 2.108019D-01
MO Center= 5.8D-18, 5.8D-14, -6.5D-01, r^2= 2.6D+00
4 0.639616 1 O py 8 0.511469 1 O py
Vector 6 Occ=0.000000D+00 E= 2.108019D-01 Symmetry=a1
MO Center= 4.4D-16, -5.5D-17, -6.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.415543 1 O s 17 -1.041448 2 H s
19 -1.041448 3 H s 9 -0.508219 1 O pz
5 -0.217055 1 O pz
Vector 7 Occ=0.000000D+00 E= 3.042325D-01
MO Center= -1.6D-18, -5.4D-14, -6.2D-01, r^2= 2.7D+00
Vector 7 Occ=0.000000D+00 E= 3.042325D-01 Symmetry=b1
MO Center= 3.3D-16, 4.1D-19, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.395012 3 H s 17 -1.395012 2 H s
8 0.833804 1 O py 4 0.329272 1 O py
Vector 8 Occ=0.000000D+00 E= 1.022734D+00
MO Center= 2.1D-16, 6.2D-15, -4.7D-02, r^2= 1.4D+00
7 -0.833804 1 O px 3 -0.329272 1 O px
Vector 8 Occ=0.000000D+00 E= 1.022734D+00 Symmetry=b1
MO Center= -1.6D-15, 1.5D-16, -4.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.838912 2 H s 18 -0.838912 3 H s
8 -0.662617 1 O py 19 0.459237 3 H s
17 -0.459237 2 H s 14 -0.343167 1 O dyz
Vector 9 Occ=0.000000D+00 E= 1.131842D+00
MO Center= -2.9D-16, 2.1D-15, 2.0D-01, r^2= 1.6D+00
7 0.662617 1 O px 17 -0.459237 2 H s
19 0.459237 3 H s 12 0.343167 1 O dxz
Vector 9 Occ=0.000000D+00 E= 1.131842D+00 Symmetry=a1
MO Center= 1.6D-15, 3.5D-15, 2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.636694 1 O s 2 -0.921950 1 O s
9 0.708674 1 O pz 16 0.548807 2 H s
18 0.548807 3 H s 17 -0.474054 2 H s
19 -0.474054 3 H s 5 -0.419234 1 O pz
10 -0.387487 1 O dxx 15 -0.318052 1 O dzz
Vector 10 Occ=0.000000D+00 E= 1.167786D+00
MO Center= -4.7D-15, -4.2D-18, 1.1D-01, r^2= 1.1D+00
9 0.708674 1 O pz 18 0.548807 3 H s
16 0.548807 2 H s 19 -0.474054 3 H s
17 -0.474054 2 H s 5 -0.419234 1 O pz
13 -0.387487 1 O dyy 15 -0.318052 1 O dzz
Vector 10 Occ=0.000000D+00 E= 1.167786D+00 Symmetry=b2
MO Center= -1.2D-16, -3.5D-15, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.036049 1 O px 3 -0.962745 1 O px
Vector 11 Occ=0.000000D+00 E= 1.171944D+00
MO Center= 4.6D-15, -5.9D-15, -3.9D-02, r^2= 1.1D+00
8 1.036049 1 O py 4 -0.962745 1 O py
Vector 11 Occ=0.000000D+00 E= 1.171944D+00 Symmetry=a1
MO Center= 1.7D-15, -3.2D-16, -3.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.761011 1 O pz 18 0.661200 3 H s
16 0.661200 2 H s 6 -0.462714 1 O s
9 -0.370411 1 O pz 19 -0.357348 3 H s
17 -0.357348 2 H s 13 0.249351 1 O dyy
Vector 12 Occ=0.000000D+00 E= 1.380936D+00
MO Center= -7.5D-17, 3.0D-14, 5.7D-02, r^2= 1.4D+00
17 -0.357348 2 H s 10 0.249351 1 O dxx
Vector 12 Occ=0.000000D+00 E= 1.380936D+00 Symmetry=b1
MO Center= -1.4D-15, -2.8D-32, 5.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.537091 1 O py 4 -1.037375 1 O py
17 -0.915090 2 H s 19 0.915090 3 H s
Vector 13 Occ=0.000000D+00 E= 1.434077D+00
MO Center= 2.5D-16, -3.2D-14, -3.9D-01, r^2= 1.4D+00
7 1.537091 1 O px 3 -1.037375 1 O px
17 0.915090 2 H s 19 -0.915090 3 H s
Vector 13 Occ=0.000000D+00 E= 1.434077D+00 Symmetry=a1
MO Center= -2.4D-16, 1.6D-16, -3.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.574399 1 O s 2 -1.418425 1 O s
9 -1.174649 1 O pz 19 -0.784923 3 H s
17 -0.784923 2 H s 13 -0.644454 1 O dyy
9 -1.174649 1 O pz 17 -0.784923 2 H s
19 -0.784923 3 H s 10 -0.644454 1 O dxx
5 0.506383 1 O pz 15 -0.402327 1 O dzz
16 -0.323132 2 H s 18 -0.323132 3 H s
Vector 14 Occ=0.000000D+00 E= 2.020054D+00
MO Center= 1.7D-16, -1.2D-17, 1.6D-01, r^2= 6.2D-01
Vector 14 Occ=0.000000D+00 E= 2.020054D+00 Symmetry=a1
MO Center= 8.7D-19, 3.8D-18, 1.6D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.008815 1 O dzz 13 -0.580615 1 O dyy
10 -0.366779 1 O dxx 6 -0.227333 1 O s
Vector 15 Occ=0.000000D+00 E= 2.033721D+00
MO Center= -2.2D-16, -9.1D-17, 1.2D-01, r^2= 6.1D-01
15 1.008815 1 O dzz 10 -0.580615 1 O dxx
13 -0.366779 1 O dyy 6 -0.227333 1 O s
Vector 15 Occ=0.000000D+00 E= 2.033721D+00 Symmetry=a2
MO Center= 5.1D-16, -1.4D-16, 1.2D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.732051 1 O dxy
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.09751021
moments of inertia (a.u.)
------------------
2.193637940261 0.000000000000 0.000000000000
0.000000000000 6.315440625261 0.000000000000
0.000000000000 0.000000000000 4.121802685000
Mulliken analysis of the total density
--------------------------------------
@ -481,38 +517,36 @@ task scf gradient
1 O 8 8.87 2.00 0.90 2.90 0.92 2.07 0.08
2 H 1 0.57 0.46 0.10
3 H 1 0.57 0.46 0.10
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 0.000000 0.000000 10.000000
1 1 0 0 0.000000 0.000000 0.000000
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 -0.875294 0.000000 0.000000
2 2 0 0 -5.372335 0.000000 0.000000
2 2 0 0 -3.071804 0.000000 4.089800
2 1 1 0 0.000000 0.000000 0.000000
2 1 0 1 0.000000 0.000000 0.000000
2 0 2 0 -3.071804 0.000000 4.089800
2 0 2 0 -5.372335 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -4.444599 0.000000 1.960718
Parallel integral file used 2 records with 0 large values
Parallel integral file used 4 records with 0 large values
NWChem Gradients Module
-----------------------
wavefunction = RHF
Read molecular orbitals from ./h2o.movecs
Using symmetry
RHF ENERGY GRADIENTS
@ -520,24 +554,18 @@ task scf gradient
atom coordinates gradient
x y z x y z
1 O 0.000000 0.000000 0.221400 0.000000 0.000000 0.014490
2 H 0.000000 1.430000 -0.885600 0.000000 0.007296 -0.007245
3 H 0.000000 -1.430000 -0.885600 0.000000 -0.007296 -0.007245
2 H -1.430000 0.000000 -0.885600 -0.007296 0.000000 -0.007245
3 H 1.430000 0.000000 -0.885600 0.007296 0.000000 -0.007245
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.15 |
| CPU | 0.00 | 0.01 |
----------------------------------------
| WALL | 0.00 | 0.15 |
| WALL | 0.00 | 0.01 |
----------------------------------------
Task times cpu: 0.7s wall: 0.7s
NWChem Input Module
-------------------
Task times cpu: 0.1s wall: 0.2s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -548,63 +576,11 @@ task scf gradient
------------------------------
create destroy get put acc scatter gather read&inc
calls: 226 226 2003 596 1175 1 0 0
bytes total: 8.59e+05 3.02e+05 3.53e+05 4.00e+01 0.00e+00 0.00e+00
bytes remote: 2.36e+04 0.00e+00 8.30e+03 1.60e+01 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 32712 bytes
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 3.3.1" (1999), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please use the following citation when publishing results
obtained with NWChem:
Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.;
Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.A.; Deegan, M.;
Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.;
Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.;
Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.;
Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.;
Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G;
Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.;
Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 3.3.1" (1999),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
REFERENCES
----------
Where appropriate, please cite the following reference(s)
when publishing results obtained with NWChem:
1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison,
R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols,
H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha,
"Parallel Computational Chemistry Made Easier: The Development of NWChem,"
Int. J. Quantum Chem. Symposium 29, 475-483 (1995).
Total times cpu: 0.9s wall: 1.0s
calls: 329 329 1862 658 1050 0 0 98
number of processes/call 1.19e+00 1.23e+00 1.10e+00 0.00e+00 0.00e+00
bytes total: 9.19e+05 3.36e+05 1.66e+05 0.00e+00 0.00e+00 7.84e+02
bytes remote: 1.08e+05 5.23e+04 3.57e+04 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 26048 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -613,8 +589,47 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 18 28
maximum number of blocks 19 29
current total bytes 0 0
maximum total bytes 1059808 20885656
maximum total K-bytes 1060 20886
maximum total M-bytes 2 21
maximum total bytes 1059848 22509336
maximum total K-bytes 1060 22510
maximum total M-bytes 2 23
NWChem Input Module
-------------------
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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
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,
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.
Total times cpu: 0.1s wall: 0.2s

1
QA/tests/oh3tr3/oh3tr3.nw
View file

@ -1,3 +1,4 @@
echo
title " OH + H2 -> OH2 + H: Page-McIver CUBE, single point calcs"
start oh3

1
QA/tests/oniom3/oniom3.nw
View file

@ -1,3 +1,4 @@
echo
start
# Non-physical test of 3-layer ONIOM gradients

1
QA/tests/paw/paw.nw
View file

@ -1,3 +1,4 @@
echo
title "paw testing"
start paw_test

1
QA/tests/pbo_nesc1e/pbo_nesc1e.nw
View file

@ -1,3 +1,4 @@
echo
start PbO
title "PbO relativistic calculations"

1
QA/tests/pkzb/input.nw
View file

@ -1,3 +1,4 @@
echo
title "Test PKZB functional"
start pkzb

196
QA/tests/prep/aal.out
View file

@ -45,76 +45,33 @@ task prepare
A copy of the license is included with this distribution
in the LICENSE.TXT file
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999,
2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008,
2009, 2010
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
ACKNOWLEDGMENT
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC05-76RL01830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-dev/bin/LINUX64/nwchem
date = Thu Sep 9 08:15:10 2010
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:19:27 2010
compiled = Wed_Sep_08_10:16:49_2010
source = /home/d3y133/nwchem-releases/nwchem-dev
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = aal.nw
prefix = aal.
data base = ./aal.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/aal.db
status = startup
nproc = 1
nproc = 4
time left = -1s
@ -133,8 +90,8 @@ task prepare
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -151,30 +108,58 @@ task prepare
Directories used for fragment and segment files
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
./
Parameter files used to resolve force field parameters
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/amber.par
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
./amber.par
PDB geometry aal.pdb
Creating fragment for residue IPS
Atom type definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
Atom type definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
Atom type definitions ./amber.par
Bond charge definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
Bond charge definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
Bond charge definitions ./amber.par
Fragment IPS
num name type link cntr grp pgrp charge polarizab
1 P P 0 0 0 1 1 0.000000 0.000000
2 O1 O2 0 0 0 1 1 0.000000 0.000000
3 O2 O2 0 0 0 1 1 0.000000 0.000000
4 O3 O2 0 0 0 1 1 0.000000 0.000000
5 O4 O2 0 0 0 1 1 0.000000 0.000000
------------
total charge 0.000000
Connectivity
1- 2
1- 3
1- 4
1- 5
Created fragment ./IPS.frg
Created segment ./IPS.sgm
Created sequence ./aal.seq
Parameter file /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
Parameter file ./amber.par
Total charge 10.000000
Total charge 12.000000
Created topology aal.top
@ -194,7 +179,7 @@ task prepare
Created restart aal_em.rst
Task times cpu: 0.5s wall: 0.6s
Task times cpu: 0.6s wall: 0.6s
NWChem Input Module
@ -209,16 +194,14 @@ task prepare
Directories used for fragment and segment files
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
./
Parameter files used to resolve force field parameters
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/amber.par
/home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
./amber.par
Using existing topology aal.top
Topology aal.top
@ -230,7 +213,7 @@ task prepare
Created pdb aal_em.pdb
Task times cpu: 0.0s wall: 0.0s
Task times cpu: 0.1s wall: 0.1s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -268,44 +251,33 @@ MA usage statistics:
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 5.1.1" (2008), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
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, 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,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe,
A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 5.1.1" (2008),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
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.
Total times cpu: 0.6s wall: 0.6s
Total times cpu: 0.6s wall: 0.7s

25
QA/tests/prep/aal.tst
View file

@ -1,10 +1,10 @@
NWChem topology file for aal_em
Generated by the NWChem prepare module
4.60000009/09/10 08:15:10 amber
4.60000009/09/10 08:48:17 amber
1
19
189
188
116
0.833333 1.000000 0.000000 0
1 7 N3 14.010000
@ -401,10 +401,9 @@ Generated by the NWChem prepare module
183 0.723100 0.00000E+00
184 -0.785500 0.00000E+00
185 0.000000 0.00000E+00
186 -0.500000 0.00000E+00
187 -0.847600 0.00000E+00
188 0.423800 0.00000E+00
189 0.000000 0.00000E+00
186 -0.847600 0.00000E+00
187 0.423800 0.00000E+00
188 0.000000 0.00000E+00
1ARG_N 1 -1 1 1 1 1
2PRO 2 0 27 1 1 1
3ASP 3 0 41 1 1 1
@ -523,9 +522,9 @@ Generated by the NWChem prepare module
116IPS 200 -2 1787 3 1 1
3 3 0 0 0 0 0
1791 1816 3260 6116 0 4691 9767 0 0 0
spce OW 18 187 187 187 1
spce 2HW 19 188 188 188 2
spce 3HW 19 188 188 188 3
spce OW 18 186 186 186 1
spce 2HW 19 187 187 187 2
spce 3HW 19 187 187 187 3
1 2 1 1
0.100000 1.00000E+06
1 3 1 2
@ -2321,10 +2320,10 @@ GLY_C C 1 2 156 115 115 9 183 183 183 0 0 1
GLY_C O 1 2 156 115 115 12 184 184 184 0 0 1 1785
GLY_C OXT 1 2 156 115 115 12 184 184 184 0 0 1 1786
IPS P 1 3 200 116 116 17 185 185 185 0 0 1 1787
IPS O1 1 3 200 116 116 12 186 186 186 0 0 1 1788
IPS O2 1 3 200 116 116 12 186 186 186 0 0 1 1789
IPS O3 1 3 200 116 116 12 186 186 186 0 0 1 1790
IPS O4 1 3 200 116 116 12 186 186 186 0 0 1 1791
IPS O1 1 3 200 116 116 12 185 185 185 0 0 1 1788
IPS O2 1 3 200 116 116 12 185 185 185 0 0 1 1789
IPS O3 1 3 200 116 116 12 185 185 185 0 0 1 1790
IPS O4 1 3 200 116 116 12 185 185 185 0 0 1 1791
1 2 1 1
0.101000 3.63171E+05
1 3 1 2

18
QA/tests/prep/amber.par
View file

@ -1,23 +1,39 @@
# !!!NOTE: JUNK DATA!!!
#
# The two parameters in this file were needed to get the caa test case to work.
# The FE parameters in this file were needed to get the caa test case to work.
# The parameters were simply copied from something else and the atom names
# adjusted so that the required force field parameters are found. However,
# the values listed here have no scientific justification. Therefore, if you
# have an application that needs these parameters DO NOT use the ones listed
# here!!!
#
# The Cl parameters in this file are needed to get the fsc test case to work.
# The values here are copied from the amber.par file in nwchem/src/data/amber_q.
#
This is the AMBER96 user defined parameter file for NWChem 3.2 and ARGOS 7.0
Electrostatic 1-4 scaling factor 0.833333
Relative dielectric constant 1.000000
Parameters epsilon R*
Atoms
Cl 35.45300 4.44950E-01 2.50000E-01 1 1111111111
17 2.22475E-01 2.50000E-01
Cross
Bonds
S -FE 0.20100 4.18400E+04
Angles
CT -S -FE 1.91986 3.55810E+02
CT -CT -Cl 1.91986 3.55810E+02
Cl -CT -Cl 1.94604 4.18600E+02
Proper dihedrals
Atom types
Cl 17 0 0 0 0 0 0 0 0 0
0 0 0 0 0
0 0 0 0 0
#
# cation definitions
#
CL 17 0 0 0 1 0 0 0 0 0
0 0 0 0 0
0 0 0 0 0
End
#

1
QA/tests/prep/bpx.nw
View file

@ -1,3 +1,4 @@
echo
start something
prepare

64
QA/tests/prep/bpx.out
View file

@ -1,4 +1,21 @@
argument 1 = bpx.nw
============================== echo of input deck ==============================
echo
start something
prepare
system bpx_em
new_top new_seq
chain *
end
task prepare
================================================================================
@ -37,15 +54,15 @@
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/bin/LINUX64/nwchem
date = Thu Aug 26 23:01:27 2010
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:19:29 2010
compiled = Thu_Aug_26_21:55:56_2010
source = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran
nwchem branch = 6.0
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = bpx.nw
prefix = something.
data base = ./something.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/something.db
status = startup
nproc = 4
time left = -1s
@ -55,10 +72,10 @@
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
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
verify = yes
hardfail = no
@ -66,8 +83,8 @@
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -84,19 +101,15 @@
Directories used for fragment and segment files
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
./
Parameter files used to resolve force field parameters
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
./amber.par
Deleted existing topology bpx.top
PDB geometry bpx.pdb
Created segment ./DC_5.sgm
@ -111,9 +124,8 @@
Created sequence ./bpx.seq
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
Parameter file ./amber.par
Total charge -21.000000
@ -163,7 +175,7 @@
Created restart bpx_em.rst
Task times cpu: 2.3s wall: 2.4s
Task times cpu: 2.2s wall: 2.4s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -217,7 +229,7 @@ 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,
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,
@ -230,4 +242,4 @@ MA usage statistics:
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.
Total times cpu: 2.3s wall: 2.4s
Total times cpu: 2.2s wall: 2.4s

33
QA/tests/prep/caa.out
View file

@ -52,15 +52,15 @@ task prepare
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/bin/LINUX64/nwchem
date = Thu Aug 26 23:01:31 2010
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:19:33 2010
compiled = Thu_Aug_26_21:55:56_2010
source = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran
nwchem branch = 6.0
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = caa.nw
prefix = caa.
data base = ./caa.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/caa.db
status = startup
nproc = 4
time left = -1s
@ -81,8 +81,8 @@ task prepare
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -99,16 +99,14 @@ task prepare
Directories used for fragment and segment files
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
./
Parameter files used to resolve force field parameters
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
./amber.par
PDB geometry caa.pdb
@ -117,9 +115,8 @@ task prepare
Created sequence ./caa.seq
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
Parameter file ./amber.par
Total charge -8.000000
@ -196,7 +193,7 @@ 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,
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,

47
QA/tests/prep/fsc.out
View file

@ -61,15 +61,15 @@ task prepare
---------------
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/bin/LINUX64/nwchem
date = Thu Aug 26 23:01:33 2010
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:19:34 2010
compiled = Thu_Aug_26_21:55:56_2010
source = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran
nwchem branch = 6.0
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = fsc.nw
prefix = fsc.
data base = ./fsc.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/fsc.db
status = startup
nproc = 4
time left = -1s
@ -90,8 +90,8 @@ task prepare
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -108,28 +108,23 @@ task prepare
Directories used for fragment and segment files
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
./
Parameter files used to resolve force field parameters
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
./amber.par
Deleted existing topology fsc.top
PDB geometry fsc.pdb
Created sequence ./fsc.seq
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
Parameter file ./amber.par
Total charge 0.000000
@ -173,16 +168,14 @@ task prepare
Directories used for fragment and segment files
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
./
Parameter files used to resolve force field parameters
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
/home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
./amber.par
Using existing topology fsc.top
Topology fsc.top
@ -248,7 +241,7 @@ 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,
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,
@ -261,4 +254,4 @@ MA usage statistics:
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.
Total times cpu: 0.7s wall: 0.9s
Total times cpu: 0.7s wall: 0.8s

702
QA/tests/prop_uhf_h2o/prop_uhf_h2o.out
View file

File diff suppressed because it is too large Load diff

1
QA/tests/pspw/pspw.nw
View file

@ -1,3 +1,4 @@
echo
title "CH3Cl optimization"

1
QA/tests/pspw2/pspw2.nw
View file

@ -1,3 +1,4 @@
echo
title "GGA testing - fails on Bassi"

1
QA/tests/pspw_SiC/pspw_SiC.nw
View file

@ -1,3 +1,4 @@
echo
title "SiC 8 atom cubic cell"
start SiC

1
QA/tests/pspw_md/pspw_md.nw
View file

@ -1,3 +1,4 @@
echo
title SiC2-MD
start SiC2-MD

1
QA/tests/pspw_polarizability/pspw_polarizability.nw
View file

@ -1,3 +1,4 @@
echo
#
# Compute the polarizability of a Be atom using a finite field.
#

1
QA/tests/pspw_qmmm/pspw_qmmm.nw
View file

@ -1,3 +1,4 @@
echo
title "water dimer - aperiodic cubic cell"
start water2psp

1
QA/tests/pspw_stress/pspw_stress.nw
View file

@ -1,3 +1,4 @@
echo
title "testing unit cell optimization"
start SiC.stress

1
QA/tests/qmmm_freq/qmmm_freq.nw
View file

@ -1,3 +1,4 @@
echo
memory total 500 Mb
start nacl

1
QA/tests/qmmm_grad0/qmmm_grad0.nw
View file

@ -1,3 +1,4 @@
echo
Title "QM/MM Ala-Ser-Ala: Ser sidechain in QM"
memory noverify heap 25 mb stack 86 mb global 86 mb

1
QA/tests/qmmm_opt0/qmmm_opt0.nw
View file

@ -1,3 +1,4 @@
echo
memory total 800 Mb
start asa

1308
QA/tests/rimp2_ne/rimp2_ne.out
View file

File diff suppressed because it is too large Load diff

748
QA/tests/sad_ch3hf/sad_ch3hf.out
View file

File diff suppressed because it is too large Load diff

1469
QA/tests/sadsmall/sadsmall.out
View file

File diff suppressed because it is too large Load diff

4513
QA/tests/scf_feco5/scf_feco5.out
View file

File diff suppressed because it is too large Load diff

1
QA/tests/si2cl6_gc/si2cl6_gc.nw
View file

@ -1,3 +1,4 @@
echo
start si2cl6

25059
QA/tests/small_intchk/small_intchk.out
View file

File diff suppressed because it is too large Load diff

728
QA/tests/startag/startag.out
View file

File diff suppressed because it is too large Load diff

1
QA/tests/t3esigfpe/t3esigfpe.nw
View file

@ -1,3 +1,4 @@
echo
# This example produces a SIGFPE inside texas (abcd_1)
# during the computation of the integral file
# due to aaa() appearing to be NaN. If SIGFPE is turned

402
QA/tests/tagcheck/tagcheck.out
View file

@ -47,7 +47,7 @@ task scf gradient
Northwest Computational Chemistry Package (NWChem) 4.0
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
@ -55,78 +55,43 @@ task scf gradient
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001
Pacific Northwest National Laboratory,
Battelle Memorial Institute.
>>> All Rights Reserved <<<
DISCLAIMER
----------
This material was prepared as an account of work sponsored
by an agency of the United States Government. Neither the
United States Government nor the United States Department
of Energy, nor Battelle, nor any of their employees, MAKES
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
LIMITED USE
-----------
This software (including any documentation) is being made
available to you for your internal use only, solely for use
in performance of work directly for the U.S. Federal
Government or work under contracts with the U.S. Department
of Energy or other U.S. Federal Government agencies. This
software is a version which has not yet been evaluated and
cleared for commercialization. Adherence to this notice
may be necessary for the author, Battelle Memorial
Institute, to successfully assert copyright in and
commercialize this software. This software is not intended
for duplication or distribution to third parties without
the permission of the Manager of Software Products at
Pacific Northwest National Laboratory, Richland,
Washington, 99352.
Copyright (c) 1994-2010
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
--------------
This software and its documentation were produced with
Government support under Contract Number DE-AC06-76RLO-1830
awarded by the United States Department of Energy. The
Government retains a paid-up non-exclusive, irrevocable
worldwide license to reproduce, prepare derivative works,
perform publicly and display publicly by or for the
Government, including the right to distribute to other
Government contractors.
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = snickers
program = /msrc/home/sohirata/nwchem/bin/LINUX/nwchem
date = Wed Jan 16 16:02:33 2002
hostname = arcen
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
date = Mon Oct 25 15:21:44 2010
compiled = Wed Jan 16 14:22:46 PST 2002
source = /msrc/home/sohirata/nwchem
compiled = Mon_Oct_25_14:31:37_2010
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
nwchem branch = Development
input = tagcheck.nw
prefix = tagbug.
data base = ./tagbug.db
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.db
status = startup
nproc = 1
nproc = 4
time left = -1s
@ -134,19 +99,19 @@ task scf gradient
Memory information
------------------
heap = 786426 doubles = 6.0 Mbytes
stack = 3932147 doubles = 30.0 Mbytes
global = 4718596 doubles = 36.0 Mbytes (within heap+stack)
total = 4718573 doubles = 36.0 Mbytes
verify = yes
hardfail = no
heap = 393217 doubles = 3.0 Mbytes
stack = 3932161 doubles = 30.0 Mbytes
global = 393216 doubles = 3.0 Mbytes (distinct from heap & stack)
total = 4718594 doubles = 36.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
@ -155,20 +120,19 @@ task scf gradient
-------------------
tag matching check with ECPs
----------------------------
tag matching check with ECPs
----------------------------
library name resolved from: .nwchemrc
library file name is: </msrc/proj/nwchem/share/library>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
**** WARNING Zero Coefficient **** on atom " Ca"
angular momentum value: 0 standard basis set name: "lanl2dz ecp"
input line that generated warning:
61196: 0.14470000000 0. 1.0251221000
314: 0.1447000 0.0000000 1.0251221
library name resolved from: .nwchemrc
library file name is: </msrc/proj/nwchem/share/library>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Scaling coordinates for geometry "geometry" by 1.889725989
@ -220,6 +184,17 @@ task scf gradient
1 3 5
XYZ format geometry
-------------------
5
geometry
h 0.00000000 0.00000000 2.77715371
h 0.00000000 0.00000000 -2.77715371
F 0.00000000 0.00000000 1.81331659
F 0.00000000 0.00000000 -1.81331659
cA 0.00000000 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -265,7 +240,7 @@ task scf gradient
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./tagbug.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.movecs
use symmetry = T
symmetry adapt = T
@ -292,22 +267,22 @@ task scf gradient
b3u 5
Forming initial guess at 1.7s
Forming initial guess at 0.1s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -226.93867894
Sum of atomic energies: -229.82090707
Non-variational initial energy
------------------------------
Total energy = -219.297313
1-e energy = -451.237088
2-e energy = 151.727846
HOMO = -0.849050
LUMO = -0.639863
Total energy = -225.641045
1-e energy = -459.761177
2-e energy = 153.908203
HOMO = -0.758158
LUMO = -0.529545
Symmetry analysis of molecular orbitals - initial
@ -318,7 +293,7 @@ task scf gradient
Symmetry fudging
!! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated
!! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated
Numbering of irreducible representations:
@ -327,14 +302,14 @@ task scf gradient
Orbital symmetries:
1 b1u 2 ag 3 ag 4 b1u 5 b3u
6 b2u 7 ag 8 b1u 9 ag 10 b1u
11 b3u 12 b2u 13 b2g 14 b3g 15 ag
16 b2u 17 b3u 18 b1u 19 b1u 20 b2u
21 b3u 22 ag 23 b1u 24 ag 25 b3g
1 ag 2 b1u 3 ag 4 b1u 5 b2u
6 b3u 7 ag 8 b1u 9 ag 10 b1u
11 b2g 12 b3g 13 b3u 14 b2u 15 ag
16 b2u 17 b3u 18 b1u 19 b1u 20 b3u
21 b2u 22 ag 23 b1u 24 ag 25 b2g
Starting SCF solution at 2.0s
Starting SCF solution at 0.1s
@ -342,39 +317,42 @@ task scf gradient
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
#quartets = 7.437E+03 #integrals = 2.242E+04 #direct = 0.0% #cached =100.0%
#quartets = 7.437D+03 #integrals = 2.241D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tagbug.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 16698
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -235.3352810031 3.27E+00 1.88E+00 1.4
2 -235.9721122499 9.51E-01 5.38E-01 1.5
3 -236.0138379642 3.44E-01 1.91E-01 1.5
4 -236.0201575240 8.31E-02 3.40E-02 1.5
5 -236.0206263740 5.35E-03 1.73E-03 1.6
6 -236.0206290565 5.47E-06 3.60E-06 1.6
1 -235.5626055863 2.68D+00 1.43D+00 0.1
2 -235.9807161028 8.59D-01 3.21D-01 0.1
3 -236.0157055354 3.30D-01 2.19D-01 0.1
4 -236.0203022311 6.74D-02 3.38D-02 0.1
5 -236.0206282828 2.86D-03 1.38D-03 0.1
6 -236.0206290569 2.59D-06 1.21D-06 0.2
Final RHF results
------------------
Total SCF energy = -236.020629056511
One-electron energy = -498.606757533754
Two-electron energy = 182.374199195139
Total SCF energy = -236.020629056898
One-electron energy = -498.606757108755
Two-electron energy = 182.374198769755
Nuclear repulsion energy = 80.211929282103
Time for solution = 0.5s
Time for solution = 0.1s
@ -391,8 +369,8 @@ task scf gradient
1 b1u 2 ag 3 ag 4 b1u 5 ag
6 b1u 7 b3u 8 b2u 9 ag 10 b1u
11 b2g 12 b3g 13 b3u 14 b2u 15 ag
16 b1u 17 b2u 18 b3u 19 b2u 20 b3u
21 b1u 22 ag 23 b1u 24 b3g 25 b2g
16 b1u 17 b3u 18 b2u 19 b2u 20 b3u
21 b1u 22 ag 23 b1u 24 b2g 25 b3g
Final eigenvalues
-----------------
@ -430,8 +408,8 @@ task scf gradient
moments of inertia (a.u.)
------------------
501.676661422714 0.000000000000 0.000000000000
0.000000000000 501.676661422714 0.000000000000
501.676661422715 0.000000000000 0.000000000000
0.000000000000 501.676661422715 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Mulliken analysis of the total density
@ -456,15 +434,15 @@ task scf gradient
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -29.330387 0.000000 0.000000
2 2 0 0 -29.330397 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 -29.330387 0.000000 0.000000
2 0 2 0 -29.330397 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -8.308269 0.000000 266.441652
2 0 0 2 -8.308235 0.000000 266.441652
Parallel integral file used 1 records with 0 large values
Parallel integral file used 4 records with 0 large values
NWChem Gradients Module
-----------------------
@ -477,9 +455,6 @@ task scf gradient
Using symmetry
Read molecular orbitals from ./tagbug.movecs
RHF ENERGY GRADIENTS
@ -494,12 +469,12 @@ task scf gradient
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.18 | 1.54 |
| CPU | 0.03 | 0.12 |
----------------------------------------
| WALL | 0.17 | 1.54 |
| WALL | 0.04 | 0.12 |
----------------------------------------
Task times cpu: 2.7s wall: 2.8s
Task times cpu: 0.3s wall: 0.4s
NWChem Input Module
@ -518,17 +493,18 @@ task scf gradient
unset: scf:gradient
unset: scf:noprint
unset: scf:energy
unset: scf:alpha irreps
library name resolved from: .nwchemrc
library file name is: </msrc/proj/nwchem/share/library>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
**** WARNING Zero Coefficient **** on atom " Ca"
angular momentum value: 0 standard basis set name: "lanl2dz ecp"
input line that generated warning:
61196: 0.14470000000 0. 1.0251221000
314: 0.1447000 0.0000000 1.0251221
library name resolved from: .nwchemrc
library file name is: </msrc/proj/nwchem/share/library>
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
Scaling coordinates for geometry "geometry" by 1.889725989
@ -580,6 +556,17 @@ task scf gradient
1 3 5
XYZ format geometry
-------------------
5
geometry
h 0.00000000 0.00000000 2.77715371
h 0.00000000 0.00000000 -2.77715371
F 0.00000000 0.00000000 1.81331659
F 0.00000000 0.00000000 -1.81331659
cA 0.00000000 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
@ -625,7 +612,7 @@ task scf gradient
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./tagbug.movecs
output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.movecs
use symmetry = T
symmetry adapt = T
@ -652,22 +639,22 @@ task scf gradient
b3u 5
Forming initial guess at 5.1s
Forming initial guess at 0.5s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -226.93867894
Sum of atomic energies: -229.82090707
Non-variational initial energy
------------------------------
Total energy = -219.297313
1-e energy = -451.237088
2-e energy = 151.727846
HOMO = -0.849050
LUMO = -0.639863
Total energy = -225.641045
1-e energy = -459.761177
2-e energy = 153.908203
HOMO = -0.758158
LUMO = -0.529545
Symmetry analysis of molecular orbitals - initial
@ -687,14 +674,14 @@ task scf gradient
Orbital symmetries:
1 b1u 2 ag 3 ag 4 b1u 5 b3u
6 b2u 7 ag 8 b1u 9 ag 10 b1u
11 b3u 12 b2u 13 b2g 14 b3g 15 ag
16 b2u 17 b3u 18 b1u 19 b1u 20 b2u
21 b3u 22 ag 23 b1u 24 ag 25 b3g
1 ag 2 b1u 3 ag 4 b1u 5 b2u
6 b3u 7 ag 8 b1u 9 ag 10 b1u
11 b2g 12 b3g 13 b3u 14 b2u 15 ag
16 b2u 17 b3u 18 b1u 19 b1u 20 b3u
21 b2u 22 ag 23 b1u 24 ag 25 b2g
Starting SCF solution at 5.4s
Starting SCF solution at 0.5s
@ -702,39 +689,42 @@ task scf gradient
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
#quartets = 7.437E+03 #integrals = 2.242E+04 #direct = 0.0% #cached =100.0%
#quartets = 7.437D+03 #integrals = 2.241D+04 #direct = 0.0% #cached =100.0%
Integral file = ./tagbug.aoints.0
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 16698
Max. records in memory = 2 Max. records in file = 20851
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -235.3352810031 3.27E+00 1.88E+00 4.8
2 -235.9721122499 9.51E-01 5.38E-01 4.8
3 -236.0138379642 3.44E-01 1.91E-01 4.9
4 -236.0201575240 8.31E-02 3.40E-02 4.9
5 -236.0206263740 5.35E-03 1.73E-03 4.9
6 -236.0206290565 5.47E-06 3.60E-06 5.0
1 -235.5626055863 2.68D+00 1.43D+00 0.4
2 -235.9807161028 8.59D-01 3.21D-01 0.4
3 -236.0157055354 3.30D-01 2.19D-01 0.5
4 -236.0203022311 6.74D-02 3.38D-02 0.5
5 -236.0206282828 2.86D-03 1.38D-03 0.5
6 -236.0206290569 2.59D-06 1.21D-06 0.5
Final RHF results
------------------
Total SCF energy = -236.020629056511
One-electron energy = -498.606757533754
Two-electron energy = 182.374199195139
Total SCF energy = -236.020629056898
One-electron energy = -498.606757108755
Two-electron energy = 182.374198769755
Nuclear repulsion energy = 80.211929282103
Time for solution = 0.5s
Time for solution = 0.1s
@ -749,10 +739,10 @@ task scf gradient
Orbital symmetries:
1 b1u 2 ag 3 ag 4 b1u 5 ag
6 b1u 7 b3u 8 b2u 9 ag 10 b1u
6 b1u 7 b2u 8 b3u 9 ag 10 b1u
11 b2g 12 b3g 13 b3u 14 b2u 15 ag
16 b1u 17 b2u 18 b3u 19 b2u 20 b3u
21 b1u 22 ag 23 b1u 24 b3g 25 b2g
16 b1u 17 b3u 18 b2u 19 b3u 20 b2u
21 b1u 22 ag 23 b1u 24 b2g 25 b3g
Final eigenvalues
-----------------
@ -790,8 +780,8 @@ task scf gradient
moments of inertia (a.u.)
------------------
501.676661422714 0.000000000000 0.000000000000
0.000000000000 501.676661422714 0.000000000000
501.676661422715 0.000000000000 0.000000000000
0.000000000000 501.676661422715 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Mulliken analysis of the total density
@ -816,15 +806,15 @@ task scf gradient
1 0 1 0 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000
2 2 0 0 -29.330387 0.000000 0.000000
2 2 0 0 -29.330397 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 -29.330387 0.000000 0.000000
2 0 2 0 -29.330397 0.000000 0.000000
2 0 1 1 0.000000 0.000000 0.000000
2 0 0 2 -8.308269 0.000000 266.441652
2 0 0 2 -8.308235 0.000000 266.441652
Parallel integral file used 1 records with 0 large values
Parallel integral file used 4 records with 0 large values
NWChem Gradients Module
-----------------------
@ -837,9 +827,6 @@ task scf gradient
Using symmetry
Read molecular orbitals from ./tagbug.movecs
RHF ENERGY GRADIENTS
@ -854,18 +841,12 @@ task scf gradient
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.17 | 1.55 |
| CPU | 0.03 | 0.12 |
----------------------------------------
| WALL | 0.17 | 1.54 |
| WALL | 0.04 | 0.12 |
----------------------------------------
Task times cpu: 2.7s wall: 2.7s
NWChem Input Module
-------------------
Task times cpu: 0.3s wall: 0.4s
Summary of allocated global arrays
-----------------------------------
No active global arrays
@ -876,11 +857,11 @@ task scf gradient
------------------------------
create destroy get put acc scatter gather read&inc
calls: 746 746 3.30e+04 7292 1.08e+04 2 0 0
bytes total: 1.07e+07 3.71e+06 5.20e+06 2.40e+02 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 122688 bytes
calls: 784 784 1.05e+04 2241 6116 0 0 492
number of processes/call 1.09e+00 1.20e+00 1.05e+00 0.00e+00 0.00e+00
bytes total: 6.26e+06 2.00e+06 1.30e+06 0.00e+00 0.00e+00 3.94e+03
bytes remote: 1.91e+06 5.14e+05 1.01e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 61784 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
@ -889,58 +870,47 @@ MA usage statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 49 29
maximum number of blocks 35 29
current total bytes 0 0
maximum total bytes 1196932 23290204
maximum total K-bytes 1197 23291
maximum total M-bytes 2 24
maximum total bytes 1074288 22509664
maximum total K-bytes 1075 22510
maximum total M-bytes 2 23
NWChem Input Module
-------------------
ACKNOWLEDGEMENT
---------------
Please use the following acknowledgement where appropriate
for results obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 4.0.1" (2001), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
Please use the following citation 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
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska,
G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski,
T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood,
H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju,
R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas,
J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang,
"NWChem, A Computational Chemistry Package for Parallel Computers,
Version 4.0.1" (2001),
Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
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,
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.
REFERENCES
----------
Where appropriate, please cite the following reference(s)
when publishing results obtained with NWChem:
1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison,
R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols,
H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha,
"Parallel Computational Chemistry Made Easier: The Development of NWChem,"
Int. J. Quantum Chem. Symposium 29, 475-483 (1995).
Total times cpu: 6.8s wall: 7.8s
Total times cpu: 0.7s wall: 0.8s

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