MaxIT Classic Bedienungsanleitung PDF herunterladen (Seite 8)

Output file

Output file is often a big file. If calculation was successful we get demanded

informations, else we get hints why calculation failed.

Output file contains program version followed by cpu identification, a input copy,

computation settings and finally calculation process in a readable form. Short, in a very

good documented way.

[..]

* PC GAMESS version 7.1 (Tornado), build number 4694 *

* Compiled on Sunday, 27-04-2008, 11:27:46 *

[..]

Running on AMD CPU : CPU Generation 15, Family 15, Model 72,

CPU Brand String : AMD Turion(tm) 64 X2 Mobile Technology TL-52

# of cores/package : 2

[..]

INPUT CARD>! This is a short example of a H2O geometry optimization

INPUT CARD>!

INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END

[..]

$CONTRL OPTIONS

---------------

SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN

MPLEVL= 0 LOCAL =NONE UNITS =ANGS

MULT = 1 ICHARG= 0 MAXIT = 30

[..]

ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD

---------------START SECOND ORDER SCF---------------

1 0 0 -75.529387223 -75.529387223 0.096895582 0.090804473

2 1 0 -75.557153257 -0.027766035 0.037335165 0.037766885

[..]

OVERALL TIMING STATISTICS:

GLOBAL CPU TIME ELAPSED = 1.1 SECONDS ( 0.0 MIN)

NODE 0 WALL CLOCK TIME = 0.6 SECONDS ( 0.0 MIN)

JOB CPU UTILIZATION: TOTAL = 176.80%

1 2 3 4 5 6 7 8 9 10 11 12 13 ... 33 34

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MaxIT Classic Bedienungsanleitung Seite 8