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working on the SP

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This commit is contained in:
Ricky Kendall 1997-07-02 18:51:25 +00:00
parent 6396c53535
commit 215e99907e
18 changed files with 17517 additions and 7 deletions
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25
QA/batch.check Executable file
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#!/bin/csh
if (-e BATCH_JOBS) then
@ jobs_total = `cat BATCH_JOBS`
else
echo "file BATCH_JOBS does not exist"
exit 1
endif
echo " "
echo " A total of $jobs_total jobs were submitted to the system"
echo " "
@ jobs_ok = 0
@ jobs_failed = 0
if (-e BATCH_OK) then
@ jobs_ok = `cat BATCH_OK`
endif
if (-e BATCH_FAILED) then
@ jobs_failed = `cat BATCH_FAILED`
endif
@ jobs_done = $jobs_ok + $jobs_failed
echo "jobs done $jobs_done of $jobs_total, OK $jobs_ok, FAILED $jobs_failed `date`"
if ($jobs_failed == 0) then
exit 0
else
exit 911
endif

47
QA/runtest.batch
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#!/bin/csh
#
# $Id: runtest.batch,v 1.3 1997-07-01 18:53:15 d3e129 Exp $
# $Id: runtest.batch,v 1.4 1997-07-02 18:51:14 d3e129 Exp $
#
# Batch system based parallel and sequential execution of test jobs
#
# Usage:
# runtest.batch [-procs nproc] [-nowait] testdir1 [testdir2 ...]
# runtest.batch [-procs nproc] [-nowait|wait] testdir1 [testdir2 ...]
#
#
# Gets executable from environment variable NWCHEM_EXECUTABLE or
@ -44,8 +44,30 @@
if ($#argv == 0) then
goto USAGE
endif
# get batch system information information
@ argv_set_nproc = 0
@ check_interactive = 1
@ get_nproc = 0
set args_2_use = removeme
foreach argument ($argv)
if ($get_nproc) then
@ NPROC = $argument
@ argv_set_nproc++
@ get_nproc = 0
else if ($argument == "-procs") then
@ get_nproc = 1
else if ($argument == "-wait") then
@ check_interactive = 1
else if ($argument == "-nowait") then
@ check_interactive = 0
else
set args_2_use = ($args_2_use $argument)
endif
end
#
# now remove first dummy argument from args_2_use
set args_2_use = ($args_2_use[2-])
# get batch system information information
if ($?BATCH_SYSTEM) then
set BATCH = $BATCH_SYSTEM
@ -132,9 +154,10 @@ set overall_status = 0
rm -f $CURDIR/BATCH_OKAY
rm -f $CURDIR/BATCH_FAILED
rm -f $CURDIR/BATCH_OVERALL
rm -f $CURDIR/BATCH_JOBS
@ run_count = 0
foreach TEST ($argv[*])
foreach TEST ($args_2_use)
\cd $CURDIR
@ -463,7 +486,14 @@ foreach TEST ($argv[*])
exit 911
endif
end
@ jobs_total = $run_count
touch $CURDIR/BATCH_JOBS
echo $run_count > $CURDIR/BATCH_JOBS
if (!($check_interactive)) then
echo " not doing inteactive check of jobs "
echo " run batch.check to see current status"
exit 0
endif
@ jobs_total = `cat $CURDIR/BATCH_JOBS`
echo " "
echo " A total of $jobs_total jobs were submitted to $BATCH"
echo " "
@ -493,13 +523,16 @@ while (!($all_jobs_done))
if (!($all_jobs_done)) sleep $sleep_time
end
if ($jobs_failed == 0) then
exit 911
else
exit 0
else
exit 911
endif
USAGE:
echo "runtest.batch [-procs nproc] [-wait|-nowait] testdir1 [testdir2 ...]"
echo " -procs nproc sets the number of processors to use"
echo " -wait <the default> tries to interactively check the jobs as they are processed"
echo " -nowait turns off the interactive check and conformation must be done by hand"
exit 0

1
QA/tests/dft_feco5/MPP Normal file
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NPROC 8

68
QA/tests/dft_feco5/dft_feco5.nw Normal file
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echo
start dft_feco5
# test of DFT with Fe(CO)5 using cd basis and xc basis
# There are 2 million integrals
geometry print units au
symmetry group d3h
fe 0.0 0.0 0.0
c 0.0 0.0 3.414358
o 0.0 0.0 5.591323
c 2.4417087 2.4417087 0.0
o 3.9810552 3.9810552 0.0
end
basis "ao basis" segment print
o library "DZVP (DFT Orbital)"
c library "DZVP (DFT Orbital)"
fe library "DZVP (DFT Orbital)"
end
basis "cd basis" segment print
o library "DGauss A1 DFT Coulomb Fitting"
c library "DGauss A1 DFT Coulomb Fitting"
fe library "DGauss A1 DFT Coulomb Fitting"
end
dft
end
title ; case t19 --- Default DFT (energy)
task dft energy
dft
xc becke88 perdew86
end
title ; case t20 --- DFT (energy) with Becke '88 and Perdew '86
task dft energy
dft
xc becke88 perdew91
end
title ; case t21 --- Default DFT (energy) with Becke '88 and Perdew '91
task dft energy
basis "xc basis" segment print
o library "DGauss A1 DFT Exchange Fitting"
c library "DGauss A1 DFT Exchange Fitting"
fe library "DGauss A1 DFT Exchange Fitting"
end
dft
xc acm
end
title ; case t22 --- (acm) DFT (energy)
task dft energy
dft
xc b3lyp
end
title ; case t23 --- (b3lyp) DFT (energy)
task dft energy

1987
QA/tests/dft_feco5/dft_feco5.out Normal file
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61
QA/tests/dft_ozone/dft_ozone.nw Normal file
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echo
start dft_ozone
#
# Ozone --- check C2V symmetry for all local and non-local density approximations
# DFT
#
geometry units au noprint # 3-21g RHF singlet optimized geometry
symmetry c2v
O 0.000000 0.000000 -0.769844
O 0.000000 1.961067 0.384922
end
basis noprint
O library 6-31g*
end
title; Ozone --- case t1: in-core DFT energy (LDA/LSD)
dft; incore; end
task dft energy
title; Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD)
task dft gradient
title; Ozone --- case t3: in-core DFT numeric gradient (LDA/LSD)
task dft gradient numerical
title; Ozone --- case t4: in-core DFT energy (NLDA/NLSD)
dft; xc becke88 perdew86; incore; end
task dft energy
title; Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD)
task dft gradient
title; Ozone --- case t6: in-core DFT numeric gradient (NLDA/NLSD)
task dft gradient numerical
title; Ozone --- case t7: in-core DFT energy (NLDA/NLSD)
dft; xc becke88 perdew91; incore; end
task dft energy
title; Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD)
task dft gradient
title; Ozone --- case t9: in-core DFT numeric gradient (NLDA/NLSD)
task dft gradient numerical
title; Ozone --- case t10: in-core DFT energy (combination potentials)
dft; xc acm; incore; end
task dft energy
title; Ozone --- case t11: in-core DFT analytic gradient (combination potentials)
task dft gradient
title; Ozone --- case t12: in-core DFT numeric gradient (combination potentials)
task dft gradient numerical
title; Ozone --- case t13: in-core DFT energy (combination potentials)
dft; xc b3lyp; incore; end
task dft energy
title; Ozone --- case t14: in-core DFT analytic gradient (combination potentials)
task dft gradient
title; Ozone --- case t15: in-core DFT numeric gradient (combination potentials)
task dft gradient numerical

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NPROC 64

174
QA/tests/dft_siosi3/dft_siosi3.nw Normal file
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title; siosi3
permanent_dir /piofs/d3h449/siosi3/n64
scratch_dir /scratch
start siosi3_64
#memory global 16 mb stack 32 mb heap 16 mb
geometry units au
O 0.000000 0.000000 0.000000
Si 3.014576 0.000000 0.000000
Si -2.508676 -1.669137 0.090355
O 3.981166 -1.323122 -2.508935
O 3.870273 2.910825 0.000000
O 4.041116 -1.465033 2.376888
O -2.655663 -3.328781 -2.400368
O -2.480544 -3.435889 2.483573
O -4.832471 0.280842 0.142363
Si 5.637169 -3.319181 -4.029830
Si 5.930953 4.953101 0.791790
Si 5.468246 -2.250324 4.885188
Si -7.654391 0.847590 1.014023
Si -3.158194 -4.857247 5.026302
Si -2.974151 -5.921535 -3.888964
H 5.270061 -6.079998 -2.949279
H 8.494671 -2.562004 -3.822741
H 4.688562 -3.250915 -6.887353
H 4.114112 -1.013523 7.254688
H 5.390639 -5.229699 5.239395
H 8.311107 -1.375146 4.719652
H 5.236878 7.507709 -0.616368
H 5.938739 5.355645 3.732678
H 8.621652 4.058320 -0.087848
H -1.107625 -8.007345 -2.844945
H -5.765149 -6.871347 -3.589463
H -2.308182 -5.365343 -6.772894
H -2.645080 -3.056162 7.365261
H -1.433339 -7.291917 5.351028
H -6.013502 -5.704069 4.953988
H -8.533456 3.346292 -0.391100
H -7.795607 1.205101 3.957357
H -9.424475 -1.395251 0.207369
end
dft
noio
convergence nolevelshifting nodamping
print "dft timings"
end
basis "ao basis" cartesian
O s # deMon-OXYGEN (621/41/1*)
5222.9020000000 -0.0019363720
782.5399000000 -0.0148506700
177.2674000000 -0.0733187000
49.5166900000 -0.2451162000
15.6664400000 -0.4802847000
5.1793600000 -0.3359427000
O s
10.6014400000 0.0788058200
0.9423171000 -0.5676952000
O s
0.2774746000 1.0000000000
O p
33.4241300000 0.0175603300
7.6221710000 0.1076300000
2.2382090000 0.3235255000
0.6867300000 0.4832229000
O p
0.1938135000 1.0000000000
O d
0.8000000000 1.0000000000
Si s # Si
17268.5800000000 -0.0017973950
2586.6510000000 -0.0137970400
585.6364000000 -0.0687807200
163.7736000000 -0.2352508000
52.2670300000 -0.4766194000
17.5416800000 -0.3507726000
Si s
35.1241400000 0.0902137000
3.5654230000 -0.5722548000
1.2591470000 -0.5045537000
Si s
1.9470140000 -0.1508352000
0.2367573000 0.6745594000
Si s
0.0858966400 1.0000000000
Si p
159.6817000000 -0.0123932000
37.2581700000 -0.0850800400
11.4382500000 -0.2905513000
3.8278340000 -0.4985588000
1.2679000000 -0.3325624000
Si p
0.5344095000 -0.2264369000
0.1829031000 -0.5553035000
Si p
0.0617872600 1.0000000000
Si d
0.4500000000 1.0000000000
H s # deMon-HYDROGEN (41/1*)
50.9991800000 0.0096604760
7.4832180000 0.0737288600
1.7774680000 0.2958581000
0.5193295000 0.7159053000
H s
0.1541100000 1.0000000000
H p
0.7500000000 1.0000000000
end
basis "cd basis" cartesian
O s # deMon-OXYGEN (4,3)
2000.00000000 1.0000000000
O s
400.00000000 1.0000000000
O s
100.00000000 1.0000000000
O s
25.00000000 1.0000000000
O sp
7.80000000 1.0000000000 1.0000000000
O sp
1.56000000 1.0000000000 1.0000000000
O sp
0.39000000 1.0000000000 1.0000000000
O d
7.80000000 1.0000000000
O d
1.56000000 1.0000000000
O d
0.39000000 1.0000000000
Si s # deMon-SILICON (5,4)
9830.00000000 1.0000000000
Si s
1966.00000000 1.0000000000
Si s
492.00000000 1.0000000000
Si s
123.00000000 1.0000000000
Si s
30.72000000 1.0000000000
Si sp
9.60000000 1.0000000000 1.0000000000
Si sp
1.92000000 1.0000000000 1.0000000000
Si sp
0.48000000 1.0000000000 1.0000000000
Si sp
0.12000000 1.0000000000 1.0000000000
Si d
9.60000000 1.0000000000
Si d
1.92000000 1.0000000000
Si d
0.48000000 1.0000000000
Si d
0.12000000 1.0000000000
H s # deMon-HYDROGEN (3,1)
45.00000000 1.0000000000
H s
7.50000000 1.0000000000
H s
0.30000000 1.0000000000
H sp
1.50000000 1.0000000000 1.0000000000
H d
1.50000000 1.0000000000
end
task dft

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QA/tests/dft_siosi3/dft_siosi3.out Normal file
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NPROC 18

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start c6h6
title
benzene in sto-3g
geometry autoz units au
C 1.853049 1.853049 .000000
C -2.531312 .678263 .000000
C .678263 -2.531312 .000000
C -1.853049 -1.853049 .000000
C 2.531312 -.678263 .000000
C -.678263 2.531312 .000000
H 3.299553 3.299553 .000000
H -4.507274 1.207720 .000000
H 1.207720 -4.507274 .000000
H -3.299553 -3.299553 .000000
H 4.507274 -1.207720 .000000
H -1.207720 4.507274 .000000
end
basis
H library sto-3g
C library sto-3g
end
task scf freq
eof

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QA/tests/prop_h2o/prop_h2o.nw Normal file
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scratch_dir /scratch/mdupuis
title
h2o
geometry units au nocenter
o .00000000 -.00000000 .27143053
h .00000000 1.88042809 -.83572213
h .00000000 -1.48042809 -1.33572213
end
basis segment noprint
H library sto-3g
O library sto-3g
end
charge 1
scf
rohf
doublet
end
dft
mult 2
end
property
dipole
quadrupole
octupole
esp
efield
efieldgrad
electrondensity
end
task scf
task property
eof

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argument 1 = prop_h2o.nw
Northwest Computational Chemistry Package (NWChem) 2.1
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
COPYRIGHT (C) 1994, 1995, 1996, 1997
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-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.
Job information
---------------
hostname = hondo
program = nwchem
date = Tue Jun 24 13:10:32 1997
compiled = Tue Jun 24 13:09:57 PDT 1997
source = /scratch/mdupuis/nwchem
input = prop_h2o.nw
prefix = prop_h2o.
data base = ./prop_h2o.db
status = startup
nproc = 1
Memory information
------------------
heap = 1572865 doubles
stack = 1572865 doubles
global = 3145728 doubles (allocated separately from heap & stack)
total = 6291458 doubles
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = /scratch/mdupuis
NWCHEM Input Module
-------------------
h2o
---
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 .00000000 .00000000 .27143053
2 h 1.0000 .00000000 1.88042809 -.83572213
3 h 1.0000 .00000000 -1.48042809 -1.33572213
Atomic Mass
-----------
o 15.994910
h 1.007825
Effective nuclear repulsion energy (a.u.) 7.6215870097
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
.0000000000 .4000000000 -.0000000200
NWChem SCF Module
-----------------
h2o
ao basis = "ao basis"
functions = 7
atoms = 3
closed shells = 4
open shells = 1
charge = 1.00
wavefunction = ROHF
input vectors = atomic
output vectors = ./prop_h2o.movecs
use symmetry = F
symmetry adapt = F
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H sto-3g 1 1 1s
O sto-3g 3 5 2s1p
Forming initial guess at .3s
Calling module = scf
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -74.71095592
Renormalizing density from 10.00 to 9
#quartets = 1.200D+02 #integrals = 2.600D+02 #direct = .0% #cached =100.0%
Integral file = /scratch/mdupuis/prop_h2o.aoints.0
Record size in doubles = 32769 No. of integs per rec = 32768
Max. records in memory = 2 Max. records in file = 6289
No. of bits per label = 8 No. of bits per value = 32
Non-variational initial energy
------------------------------
Total energy = -69.409736
1-e energy = -107.019611
2-e energy = 29.988288
HOMO = -.932253
LUMO = -.193346
Starting SCF solution at .5s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 20
Final Fock-matrix accuracy: 1.000E-07
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -74.5608462837 8.53D-01 6.74D-01 .5
2 -74.6423551686 1.78D-01 1.44D-01 .6
3 -74.6435900938 3.04D-02 2.46D-02 .7
4 -74.6436235209 7.26D-04 5.17D-04 .7
5 -74.6436236312 3.42D-06 2.52D-06 .8
Final ROHF results
------------------
Total SCF energy = -74.643623631219
One-electron energy = -114.162756013554
Two-electron energy = 31.897545372614
Nuclear repulsion energy = 7.621587009721
Time for solution = .3s
Final eigenvalues
-----------------
1
1 -20.9500
2 -1.7154
3 -1.0346
4 -.9608
5 -.6060
6 -.0349
7 .0444
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 2 Occ=2.000000D+00 E=-1.715450D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 .931848 1 O s 1 -.245686 1 O s
Vector 3 Occ=2.000000D+00 E=-1.034632D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 .727920 1 O py 6 .349576 2 H s
7 -.348624 3 H s
Vector 4 Occ=2.000000D+00 E=-9.607612D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 .826448 1 O pz 2 .374700 1 O s
7 -.240543 3 H s 6 -.239098 2 H s
Vector 5 Occ=1.000000D+00 E=-6.059876D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.000000 1 O px
Vector 6 Occ=0.000000D+00 E=-3.489194D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 .738294 3 H s 6 .726531 2 H s
5 .615219 1 O pz 2 -.613297 1 O s
Vector 7 Occ=0.000000D+00 E= 4.440431D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 .787308 1 O py 6 -.768025 2 H s
7 .755632 3 H s
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 O 8 7.84 2.00 1.91 3.93
2 H 1 .58 .58
3 H 1 .58 .58
Mulliken analysis of the open-shell density
-------------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 O 8 1.00 .00 .00 1.00
2 H 1 .00 .00
3 H 1 .00 .00
Multipole analysis of the density
---------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 1.000000 -1.000000 10.000000
1 1 0 0 .000000 .000000 .000000
1 0 1 0 .199133 .000000 .400000
1 0 0 1 -1.082446 -.271431 .000000
2 2 0 0 -3.543907 -.891272 .000000
2 1 1 0 .000000 .000000 .000000
2 1 0 1 .000000 .000000 .000000
2 0 2 0 -1.084717 -.297091 5.727677
2 0 1 1 .208226 .000000 .405925
2 0 0 2 -2.736100 -.370765 3.071981
Parallel integral file used 1 records with 0 large values
NWCHEM Input Module
-------------------
Properties
----------
NWCHEM HND_PROP Module
----------------------
h2o
----- property selection -----
nodip = 0 noqdp = 0 nootp = 0 nopop = 1 nospin= 1 noloc = 1 nodpl = 1 nodhp = 1 nod2hp= 1
nofpl = 1 nofhp = 1 nof2hp= 1 nosos = 1 noelp = 0 noelf = 0 noelfg= 0 noden = 0 nonmr = 1 noston= 1
---------------------
Atomic weights (a.u.)
---------------------
1 o 15.99491
2 h 1.00782
3 h 1.00782
Read molecular orbitals from ./prop_h2o.movecs
Read molecular orbitals from ./prop_h2o.movecs
Center of mass X = .0000000 Y = .0223830 Z = .1195449
Dipole moment 1.2149170218 A.U. ( W.R.T. center of mass)
DMX .0000000000 DMXEFC .0000000000
DMY .1767498881 DMYEFC .0000000000
DMZ -1.2019912008 DMZEFC .0000000000
-EFC- dipole .0000000000 A.U.
Total dipole 1.2149170218 A.U.
Dipole moment 3.0880343900 Debye(s) ( W.R.T. center of mass)
DMX .0000000000 DMXEFC .0000000000
DMY .4492567995 DMYEFC .0000000000
DMZ -3.0551799820 DMZEFC .0000000000
-EFC- dipole .0000000000 DEBYE(S)
Total dipole 3.0880343900 DEBYE(S)
1 a.u. = 2.541766 Debyes
---------------------
Atomic weights (a.u.)
---------------------
1 o 15.99491
2 h 1.00782
3 h 1.00782
Read molecular orbitals from ./prop_h2o.movecs
Read molecular orbitals from ./prop_h2o.movecs
< R**2 > = 16.029717 a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 )
( also called diamagnetic susceptibility )
Center of mass X = .0000000 Y = .0223830 Z = .1195449
Second moments in atomic units ( W.R.T. center of mass)
QMXX -3.5439071397 QMXXEF .0000000000 QMXXT -3.5439071397
QMYY -1.0931307814 QMYYEF .0000000000 QMYYT -1.0931307814
QMZZ -2.4630073575 QMZZEF .0000000000 QMZZT -2.4630073575
QMXY .0000000000 QMXYEF .0000000000 QMXYT .0000000000
QMXZ .0000000000 QMXZEF .0000000000 QMXZT .0000000000
QMYZ .2113251609 QMYZEF .0000000000 QMYZT .2113251609
Second moments in buckingham(s) ( W.R.T. center of mass)
QMXX -4.7662396952 QMXXEF .0000000000 QMXXT -4.7662396952
QMYY -1.4701636123 QMYYEF .0000000000 QMYYT -1.4701636123
QMZZ -3.3125256882 QMZZEF .0000000000 QMZZT -3.3125256882
QMXY .0000000000 QMXYEF .0000000000 QMXYT .0000000000
QMXZ .0000000000 QMXZEF .0000000000 QMXZT .0000000000
QMYZ .2842135334 QMYZEF .0000000000 QMYZT .2842135334
Quadrupole moments in atomic units ( W.R.T. center of mass)
THXX -1.7658380703 THXXEF .0000000000 THXXT -1.7658380703
THYY 1.9103264673 THYYEF .0000000000 THYYT 1.9103264673
THZZ -.1444883970 THZZEF .0000000000 THZZT -.1444883970
THXY .0000000000 THXYEF .0000000000 THXYT .0000000000
THXZ .0000000000 THXZEF .0000000000 THXZT .0000000000
THYZ .3169877413 THYZEF .0000000000 THYZT .3169877413
Quadrupole moments in buckingham(s) ( W.R.T. center of mass)
THXX -2.3748950449 THXXEF .0000000000 THXXT -2.3748950449
THYY 2.5692190794 THYYEF .0000000000 THYYT 2.5692190794
THZZ -.1943240345 THZZEF .0000000000 THZZT -.1943240345
THXY .0000000000 THXYEF .0000000000 THXYT .0000000000
THXZ .0000000000 THXZEF .0000000000 THXZT .0000000000
THYZ .4263203001 THYZEF .0000000000 THYZT .4263203001
1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2
---------------------
Atomic weights (a.u.)
---------------------
1 o 15.99491
2 h 1.00782
3 h 1.00782
Read molecular orbitals from ./prop_h2o.movecs
Read molecular orbitals from ./prop_h2o.movecs
Center of mass X = .0000000 Y = .0223830 Z = .1195449
Third moments in atomic units ( W.R.T. center of mass)
RXXX .0000000000 RXXXEF .0000000000 RXXXT .0000000000
RYYY 1.4198061232 RYYYEF .0000000000 RYYYT 1.4198061232
RZZZ -1.2640525654 RZZZEF .0000000000 RZZZT -1.2640525654
RXXY -.0513804625 RXXYEF .0000000000 RXXYT -.0513804625
RXXZ .3471756481 RXXZEF .0000000000 RXXZT .3471756481
RYYX .0000000000 RYYXEF .0000000000 RYYXT .0000000000
RYYZ -3.0917579811 RYYZEF .0000000000 RYYZT -3.0917579811
RZZX .0000000000 RZZXEF .0000000000 RZZXT .0000000000
RZZY -.7918268428 RZZYEF .0000000000 RZZYT -.7918268428
RXYZ .0000000000 RXYZEF .0000000000 RXYZT .0000000000
Third moments in 10**(-34) esu*cm**3 ( W.R.T. center of mass)
RXXX .0000000000 RXXXEF .0000000000 RXXXT .0000000000
RYYY 1.0104589802 RYYYEF .0000000000 RYYYT 1.0104589802
RZZZ -.8996110421 RZZZEF .0000000000 RZZZT -.8996110421
RXXY -.0365668586 RXXYEF .0000000000 RXXYT -.0365668586
RXXZ .2470807426 RXXZEF .0000000000 RXXZT .2470807426
RYYX .0000000000 RYYXEF .0000000000 RYYXT .0000000000
RYYZ -2.2003670540 RYYZEF .0000000000 RYYZT -2.2003670540
RZZX .0000000000 RZZXEF .0000000000 RZZXT .0000000000
RZZY -.5635336621 RZZYEF .0000000000 RZZYT -.5635336621
RXYZ .0000000000 RXYZEF .0000000000 RXYZT .0000000000
Octupole moments in atomic units ( W.R.T. center of mass)
OXXX .0000000000 OXXXEF .0000000000 OXXXT .0000000000
OYYY 2.6846170811 OYYYEF .0000000000 OYYYT 2.6846170811
OZZZ 2.8528209341 OZZZEF .0000000000 OZZZT 2.8528209341
OXXY -.4167505651 OXXYEF .0000000000 OXXYT -.4167505651
OXXZ 2.8722565694 OXXZEF .0000000000 OXXZT 2.8722565694
OYYX .0000000000 OYYXEF .0000000000 OYYXT .0000000000
OYYZ -5.7250775035 OYYZEF .0000000000 OYYZT -5.7250775035
OZZX .0000000000 OZZXEF .0000000000 OZZXT .0000000000
OZZY -2.2678665159 OZZYEF .0000000000 OZZYT -2.2678665159
OXYZ .0000000000 OXYZEF .0000000000 OXYZT .0000000000
Octupole moments in 10**(-34) esu*cm**3 ( W.R.T. center of mass)
OXXX .0000000000 OXXXEF .0000000000 OXXXT .0000000000
OYYY 1.9106097612 OYYYEF .0000000000 OYYYT 1.9106097612
OZZZ 2.0303184250 OZZZEF .0000000000 OZZZT 2.0303184250
OXXY -.2965963762 OXXYEF .0000000000 OXXYT -.2965963762
OXXZ 2.0441505334 OXXZEF .0000000000 OXXZT 2.0441505334
OYYX .0000000000 OYYXEF .0000000000 OYYXT .0000000000
OYYZ -4.0744689583 OYYZEF .0000000000 OYYZT -4.0744689583
OZZX .0000000000 OZZXEF .0000000000 OZZXT .0000000000
OZZY -.5635336621 OZZYEF .0000000000 OZZYT -.5635336621
OXYZ .0000000000 OXYZEF .0000000000 OXYZT .0000000000
1 a.u. = 0.711688 10**(-34) esu*cm**3
---------------------------------------------
Electrostatic potential/diamagnetic shielding
---------------------------------------------
1 a.u. = 9.07618 esu/cm ( or statvolts )
Read molecular orbitals from ./prop_h2o.movecs
Read molecular orbitals from ./prop_h2o.movecs
No grid defined.
Point X Y Z Potential(a.u.) Diamagnetic shielding(a.u.)
1 .00000 .00000 .27143 -21.350336 22.266247
2 .00000 1.88043 -.83572 -.502543 4.462950
3 .00000 -1.48043 -1.33572 -.502303 4.457788
4 .00000 .02238 .11954 35.812867 17.252239
--------------
Electric field
--------------
1 a.u. = 0.171524 10**(-8) dyn/esu
Read molecular orbitals from ./prop_h2o.movecs
Read molecular orbitals from ./prop_h2o.movecs
Atom X Y Z Electric field (a.u.)
X Y Z Field
------------------------------------------------------------------------------------------------
1 .00000 .00000 .27143 .000000 -.043506 .291224 .294456
2 .00000 1.88043 -.83572 .000000 .021786 .020256 .029748
3 .00000 -1.48043 -1.33572 .000000 -.026318 .013458 .029560
-----------------------
Electric field gradient
-----------------------
1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2
Read molecular orbitals from ./prop_h2o.movecs
Read molecular orbitals from ./prop_h2o.movecs
Atom X Y Z Electric field gradient in molecular frame (a.u.)
XX YY ZZ XY XZ YZ
------------------------------------------------------------------------------------------------------------------------------
1 .00000 .00000 .27143 -.841764 -.234492 1.076256 .000000 .000000 -.197529
2 .00000 1.88043 -.83572 .050716 -.081983 .031267 .000000 .000000 .059935
3 .00000 -1.48043 -1.33572 .049996 -.038911 -.011085 .000000 .000000 -.080144
Atom Principal components of the -EFG- tensor (a.u.) Asymmetry parameter eta
--------------------------------------------------------------------------------------
1 -.263613 -.841764 1.105376 .523035
2 .050716 .057096 -.107811 .059177
3 .049996 .056345 -.106341 .059703
Orientation ( in degrees ) of the principal axis of -EFG- tensor w.r.t absolute (molecular) frame
Atom = 1
------
90.000000 .000000 90.000000
8.386367 90.000000 98.386367
81.613633 90.000000 8.386367
Atom = 2
------
.000000 90.000000 90.000000
90.000000 66.686712 23.313288
90.000000 23.313288 113.313288
Atom = 3
------
.000000 90.000000 90.000000
90.000000 130.075936 40.075936
90.000000 40.075936 49.924064
---------------------
Electron/spin density
---------------------
1 a.u. = 4.80286 10**(-10) esu
No grid defined.
Read molecular orbitals from ./prop_h2o.movecs
Read molecular orbitals from ./prop_h2o.movecs
Total electron density
----------------------
Point X Y Z Density (a.u.)
1 .00000 .00000 .27143 193.696190
2 .00000 1.88043 -.83572 .213402
3 .00000 -1.48043 -1.33572 .213051
4 .00000 .02238 .11954 27.464480
NWCHEM Input Module
-------------------
Summary of allocated global arrays
----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 290 304 1335 694 828 12 0 0
bytes total: 1.94e+05 6.75e+04 8.10e+04 3.84e+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: 8960 bytes
CITATION
--------
Please use the following citation when publishing results
obtained with NWChem:
High Performance Computational Chemistry Group, "NWChem, A
Computational Chemistry Package for Parallel Computers,
Version 2.1" (1997), Pacific Northwest National Laboratory,
Richland, Washington 99352-0999, USA.
Total times cpu: 1.1s wall: 1.2s

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QA/tests/scf_feco5/MPP Normal file
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@ -0,0 +1 @@
NPROC 5

52
QA/tests/scf_feco5/scf_feco5.nw Normal file
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echo
start scf_feco5
# Sequential test of semi-direct SCF ... to run in parallel it is
# necessary to reduce the file sizes below by a factor of NPROC.
#fe(co)5 SCF total energy -1816.677508 ... should vary by 1 or 2 in last D.P.
# There is a total of 2 million integrals
geometry print units au
symmetry group d3h
fe 0.0 0.0 0.0
c 0.0 0.0 3.414358
o 0.0 0.0 5.591323
c 2.4417087 2.4417087 0.0
o 3.9810552 3.9810552 0.0
end
basis nosegment noprint
fe library 3-21g
o library 3-21g
c library 3-21g
end
title ; case s2: fe(co)5 --- Default SCF ... usually disk resident
task scf
title; case s3a: fe(co)5 --- Semi-direct SCF ... 75% caching
scf; vectors atomic; semidirect memsize 0 filesize 300000; end
task scf
title; case s3b: fe(co)5 --- Semi-direct SCF ... 50% caching
scf; vectors atomic; semidirect memsize 0 filesize 200000; end
task scf
title; case s3c: fe(co)5 --- Semi-direct SCF ... 25% caching
scf; vectors atomic; semidirect memsize 0 filesize 100000; end
task scf
title; case s4: fe(co)5 --- Fully-direct SCF
scf; vectors atomic; direct; end
task scf

3297
QA/tests/scf_feco5/scf_feco5.out Normal file
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