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Gamess (Memory) Re:

Gamess (Memory) Re: - Forum Chemie

Gamess (Memory) Re: - Forums Chemie. Das Forum für die Chemie.


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Old 12-21-2004, 10:03 AM
Tobias Kind
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Default Gamess (Memory) Re:



>Hallo,

Hi,

$SYSTEM
TIMLIM=99999.0 MEMORY=40000000
$END

Bedeutet: rechne bis zum Tod, benutze 305 MByte RAM
(Wert x8 geteilt durch 1024 und 1024; Einheit 4-fach Wort)

Beispiel Benchmarks auf meinem Pentium M 1,7GHz (1 GByte RAM)
PC GAMESS version 6.4, build number 2460
[Only registered users see links. ]

A) ethylene_rhf_direct_energy_gamess.inp Ethylene RHF Direct
B) benzene_rhf_direct_energy_gamess.inp rhf/6-311++G(2p,3d) and direct scf
C) crown_rhf_direct_energy_gamess.inp 18-crown-6 Ci symmetry 6-31G** Basis
D) morphine_rhf_direct_energy_gamess.inp morphine single-point energy 6-31g**

zu a) 2.2 SECONDS
zu b) 819.1 SECONDS (13.7 MIN)
zu c) 583.0 SECONDS (9.7 MIN)
zu d) 2142.3 SECONDS (35.7 MIN)


Schoener Report ueber Benchmarks mit GAMESS auf Clustern,
unter den Bilder sind die Input files zum Testen (A..D)
[Only registered users see links. ]

Gamess-UK und PC-GAMESS Testfiles
[Only registered users see links. ]

Webinterface fuer parasitaeres Rechnen mit Gamess
[Only registered users see links. ]

GAMESS Benchmarks
[Only registered users see links. ]

Schoener Ueberblick uerb GAMESS
[Only registered users see links. ]

Frontend fuer einfaches Rechnen mit GAMESS
lohnt sich generell mal tiefer anzuschauen, viele Programme
[Only registered users see links. ]
[Only registered users see links. ]
[Only registered users see links. ]

Viele Gruesse aus CA
Tobias Kind
[Only registered users see links. ]

PS:
Wenn man Beispiel D) mit $SCF DIRSCF=.FALSE. $END
berechnet, legt GAMESS ein 5,3 GByte (!) aoint File an
und es dauert 2805.2 SECONDS (46.8 MIN)

PPS:
Damit zeigt sich auch die These dass man sich nach 10 Jahren
mit einem PC in der Geschwindigkeit einem Supercomputer naehert.
Das gilt in 10 Jahren dummerweise nicht mehr, da ist Moore dann tot,
oder was? [Only registered users see links. ]
[Only registered users see links. ]

PPPS:
Was langsam rechnet Dein (Euer) Computer?
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