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

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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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QA/tests/dplot/dplot.out
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@ -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