Annotated Water HF Results from Gamess. |
slightly updated from B. Salter-Duke |
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The output, to be commented below, was generated from a Gamess input file which was automatically composed from 'Cygamser' panel (now Cygam, see the successors winGAM, Gameix, luceat): |
 |
Clicking Run Job produces this Input file:
$contrl scftyp=RHF runtyp=energy icharg=0
mult=1 coord=zmt $end
$system timlim=60 mwords=5 $end
$basis gbasis=STO ngauss=3 $end
$guess guess=huckel $end
$data
Water...RHF_STO-3G
Cnv 2
O
H 1 rOH
H 1 rOH 2 aHOH
rOH=0.9894194
aHOH=100.0270395
$END
After checking the file's correctness, Gamess starts and in less than 1 sec the output below is shown in Notepad. |
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******************************************************
* WinGamess compiled in Cygwin by Nuno A.G. Bandeira *
* Job ran with cygwin1.dll, cygpopt-0.dll, csh.exe, *
* and Cygamser script from E. Schumacher *
******************************************************
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This is the head produced by the runscript at start of Gamess output. |
Initiating 1 compute processes for job Water...
Executable gamess.01.exe will be run from directory C:\AQC\Cygamser
Working scratch directory on each host will be C:\AQC\Cygamser\scratch
Running gamess.01.exe on amd2000 as compute process 0
Running gamess.01.exe on amd2000 as data server 1
Process initiation completed.
******************************************************
* GAMESS VERSION = 12 DEC 2003 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
******************* PC-UNIX VERSION ******************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG,
KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON,
MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB.
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA
ODENSE UNIVERSITY: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
EXECUTION OF GAMESS BEGUN Mon Jan 5 16:38:53 2004
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or wherever and whatever time. |
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl scftyp=RHF runtyp=energy icharg=0
INPUT CARD> mult=1 coord=zmt $end
INPUT CARD> $system timlim=60 mwords=5 $end
INPUT CARD> $basis gbasis=STO ngauss=3 $end
INPUT CARD> $guess guess=huckel $end
INPUT CARD> $data
INPUT CARD>Water...RHF_STO-3G
INPUT CARD>Cnv 2
INPUT CARD>
INPUT CARD>O
INPUT CARD>H 1 rOH
INPUT CARD>H 1 rOH 2 aHOH
INPUT CARD>
INPUT CARD>rOH=0.9894194
INPUT CARD>aHOH=100.0270395
INPUT CARD> $END
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This is the actual data you would normally type in to run Gamess. Cygamser lets you choose all the options from its panel and writes them in the expected format into the input |
..... DONE SETTING UP THE RUN .....
5000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
RUN TITLE
---------
Water...RHF_STO-3G
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
YOUR FULLY SUBSTITUTED Z-MATRIX IS
O
H 1 0.9894194
H 1 0.9894194 2 100.0270
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This summarises the basis set, title, symmetry and Z-matrix you selected. |
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 0.724 IYY= 1.158 IZZ= 1.882
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 -0.1344660051
H 1.0 -1.4325810176 0.0000000000 1.0670362662
H 1.0 1.4325810176 0.0000000000 1.0670362662
|
Note that GAMESS automatically identifies the C2 rotation axis with the z coordinate and the molecular (mirror) plane with xz, whereas y is perpendicular to it. The input has located the O atom at the origin. Gamess has translated the structure such that the origin is at the center of mass, giving the O atom a small negative z-component. The unit here is 1 Bohr = 0.529177 Å. |
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
O H H
1 O 0.0000000 0.9894194 * 0.9894194 *
2 H 0.9894194 * 0.0000000 1.5161786 *
3 H 0.9894194 * 1.5161786 * 0.0000000
* ... LESS THAN 3.000
|
Note that the distance matrix is in Ångstrøms. |
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS
O
1 S 1 130.7093214 0.154328967295
1 S 2 23.8088661 0.535328142282
1 S 3 6.4436083 0.444634542185
2 L 4 5.0331513 -0.099967229187 0.155916274999
2 L 5 1.1695961 0.399512826089 0.607683718598
2 L 6 0.3803890 0.700115468880 0.391957393099
H
4 S 7 3.4252509 0.154328967295
4 S 8 0.6239137 0.535328142282
4 S 9 0.1688554 0.444634542185
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This shows the formation of the STO-3G basis set from the 3 primitive Gaussians to be contracted to one basis function in each case. The L symbol means both S and P. The same exponents of the Gaussians are used, but with different coefficients - S coefficients are listed first, then P. The coefficients are normalised (as the program announces). Gamess writes basis set data only for the unique atoms present, the second H is skipped because of C2v symmetry. There are 21 primitive gaussians 3*O(1s),3*O(2s),3*O(2px),3*O(2py),3*O(2pz),3*H(1s),3*H(1s) = 3*(Nbr. Basis Functions) = "3G", see below. |
TOTAL NUMBER OF SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 8.9063985836
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Number of shells : O: S, SP; H: S; H: S; (in Bohr's time and for X-ray physics: O: K, L; H: K; H: K) |
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 5000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 5000000 WORDS.
TIMLIM= 3600.0 SECONDS.
COREFL=F KDIAG= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
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There are a lot of options that are put in by default. They are explained in detail in the Gamess Manual whose input directives can be viewed by clicking the button Instructions on the Cygamser panel. Most of them can be changed by appropriate keywords in the input file. But you have to know what you are doing, look at the FM! |
EXTRAPOLATION IN EFFECT
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= F
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 3 1
2 1 2 1
3 2 2 1 3
THE DETERMINANT OF THE G MATRIX IS 10**( -1)
------------------------------------------
THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 4 A2 = 0 B1 = 2 B2 = 1
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 51.61%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 51.61%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 2569 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A1 3=B1 4=A1 5=B2 6=B1 7=A1
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 51.61%
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Guess orbitals are for starting the iterative SCF procedure to get the selfconsistent, converged orbitals and their energies. The default starting point is to use Extended Hückel orbitals (an EHT program module is embedded in Gamess. Its resulting orbitals can be printed by adding the keyword PRTMO=.T. (default is PRTMO=.F., see above) to the $GUESS group. For other choices click on Instructions in the top menu of Cygamser). |
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 59666 WORDS OF MEMORY.
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 51.61%
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Two-electron integrals are calculated here. The one-electron integrals were calculated earlier. |
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 8.9063985836
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY MATRIX CONV= 1.00E-05
MEMORY REQUIRED FOR RHF STEP= 30441 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -74.793614660 -74.793614660 0.595005950 0.000000000
2 1 0 -74.951965983 -0.158351323 0.180248763 0.000000000
3 2 0 -74.964455836 -0.012489852 0.057135532 0.000000000
4 3 0 -74.965699170 -0.001243334 0.018960522 0.000000000
5 0 0 -74.965866643 -0.000167473 0.010837449 0.000000000
6 1 0 -74.965899580 -0.000032937 0.001110307 0.000000000
7 2 0 -74.965900960 -0.000001381 0.000470094 0.000000000
8 3 0 -74.965901170 -0.000000210 0.000208663 0.000000000
9 4 0 -74.965901208 -0.000000038 0.000093686 0.000000000
10 5 0 -74.965901215 -0.000000007 0.000041698 0.000000000
11 6 0 -74.965901217 -0.000000001 0.000018536 0.000000000
12 7 0 -74.965901217 0.000000000 0.000008227 0.000000000
13 8 0 -74.965901217 0.000000000 0.000003649 0.000000000
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This shows the progress of the iterative process. You can see the change in both the energy and the density matrix decreasing nicely until both are below some threshold, given above for the density as < 1.00E-05, for the energy < 1.00E-08. |
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -74.9659012170 AFTER 13 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.2516 -1.2575 -0.5939 -0.4597 -0.3926
A1 A1 B1 A1 B2
1 O 1 S 0.994216 -0.233766 0.000000 0.104035 0.000000
2 O 1 S 0.025847 0.844453 0.000000 -0.538162 0.000000
3 O 1 X 0.000000 0.000000 0.612695 0.000000 0.000000
4 O 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000
5 O 1 Z 0.004164 0.122835 0.000000 0.755876 0.000000
6 H 2 S -0.005584 0.155594 -0.449223 0.295105 0.000000
7 H 3 S -0.005584 0.155594 0.449223 0.295105 0.000000
6 7
0.5818 0.6927
A1 B1
1 O 1 S -0.125819 0.000000
2 O 1 S 0.820130 0.000000
3 O 1 X 0.000000 0.959799
4 O 1 Y 0.000000 0.000000
5 O 1 Z 0.763549 0.000000
6 H 2 S -0.769158 0.814639
7 H 3 S -0.769158 -0.814639
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 75.81%
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This is one of the main results of the computation: The (canonical) Molecular Orbitals in 7 columns, first the five (doubly) occupied then two unoccupied MO's, LUMO and LUMO+1. The eigenvalues in Hartree, Eh = 27.2114 eV, are in the first row, the symmetry species (Mulliken symbols of the irreducible representations) in the next, and then follow the AO-coefficients (rows) of the basis functions for each molecular orbital. E.g. MO 5, the HOMO, is a pure O(2py) orbital, a lone pair, which is oriented perpendicular to the molecular xz plane, a (nonbonding) π orbital.
A rough estimate of the first ionization potential is the negative value of the energy of the highest occupied molecular orbital (Koopman's theorem), hence 10.7 eV (near SCF-limit: 13.8 eV, exp. value: 12.6 eV). |
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
Sums of the energies from:
ONE ELECTRON ENERGY = -121.8339656379 Electron-nucleus attraction
TWO ELECTRON ENERGY = 37.9616658373 Electron-electron repulsion
NUCLEAR REPULSION ENERGY = 8.9063985836 Nucleus-nucleus repulsion
------------------
TOTAL ENERGY = -74.9659012170 at 0 Kelvin, vibrationless
ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9616658373
NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3525528613
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.9063985836
------------------
TOTAL POTENTIAL ENERGY = -149.4844884404
TOTAL KINETIC ENERGY = 74.5185872234 of the electrons
VIRIAL RATIO (V/T) = 2.0060027170 should be 2.0000
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS: Comments:
FOCK ENERGY= -45.9106331362 Sum (MO energies)*(occupation-nbrs)
BARE H ENERGY= -121.8339656379 Electron-nucleus attraction energy
ELECTRONIC ENERGY = -83.8722993870 Total energy without nuclear repulsion
KINETIC ENERGY= 74.5185872234 Kinetic energy of the electrons
N-N REPULSION= 8.9063985836 Nuclear Repulsion
TOTAL ENERGY= -74.9659008034 Total energy as above
SIGMA PART(1+2)= -76.0489646822 σ-electron total energy, from sum:
(K,V1,2)= 69.4611247714 -176.4336534697 30.9235640161
PI PART(1+2)= -7.8233347048 π-electron total energy, from sum:
(K,V1,2)= 5.0574624520 -19.9188993915 7.0381022347
SIGMA SKELETON, ERROR= -67.1425660987 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
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This summarises the energy terms of which usually the 'Total Energy' is the most important number. Comments in red are written directly into the tables. Often the lower table with the π energy analysis is of interest, especially for organic molecules. In water the σ-part pertains to the 4 low lying MO's and the π-part to the HOMO π-orbital ('lone pair' on the O-atom perpendicular to the molecular σ-plane). Calculate Ethene and Butadiene to see more interesting σ/π partitions. |
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.001239 1.628816 1.073055 1.627412 2.000000
2 -0.000620 0.185592 0.463473 0.186294 0.000000
3 -0.000620 0.185592 0.463473 0.186294 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99784 1.99629
2 O 1 S 1.84893 1.71140
3 O 1 X 1.07305 1.10074
4 O 1 Y 2.00000 2.00000
5 O 1 Z 1.41070 1.42311
6 H 2 S 0.83474 0.88423
7 H 3 S 0.83474 0.88423
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Mulliken populations and charges are the simplest division of the electron density between orbitals. The Lowdin scheme divides the electron density in a way that more reflects the difference in electronegativity of the atoms. The first column of the population matrix contains 'spurious' negative populations on the H-atoms in orbital 1 compensated by slightly more than two electrons on the O-atom. This is an artifact of the low quality of the basis set used here and the (unphysical, i.e. ± arbitrary) partitioning of the total density (observable!) into atom centered contributions (not observable). |
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 7.8227616
2 0.2538800 0.6262577
3 0.2538800 -0.0453985 0.6262577
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.330522 -0.330522 8.231548 -0.231548
2 H 0.834739 0.165261 0.884226 0.115774
3 H 0.834739 0.165261 0.884226 0.115774
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 0.989 0.964 1 3 0.989 0.964
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 1.928 1.928 0.000
2 H 0.973 0.973 0.000
3 H 0.973 0.973 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 1.709208 1.709208
...... END OF PROPERTY EVALUATION ......
|
The computed dipole moment in Debye units is given here. |
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.77% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jan 5 16:38:53 2004
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This is the normal end of a Gamess run which lasted 0.1 seconds on this desktop computer with an AMD 2200+ XP CPU. If the run was unsuccessful for some reason the program would announce 'TERMINATED ABNORMALLY' and add some hints for locating the reason of the failure. |
----- accounting info ----- Files used on the master node amd2000 were: Date: Time: Size Bytes: Name: 05.01.2004 16:38:52 264 C:\AQC\Cygamser\scratch\Water....F05 05.01.2004 16:38:53 180012 C:\AQC\Cygamser\scratch\Water....F08 05.01.2004 16:38:53 384872 C:\AQC\Cygamser\scratch\Water....F10
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Some accounting information is normally appended to the output by the script that runs the code. |
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Would you like to have more of the output explained or just help on this module by e-mail? This is one of the best books which really explains the fundamentals: For more information, point at QC pages.
Updated: 02 May, 2010 |