Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

I'd suggest you the following:

1. Use direct SCF:

 $scf dirscf=.t. $end

2. Run Firefly in parallel on four cores (actually, your system has
four physical cores) and set mklnp to 1 to avoid resource
over- subscription.
The simplest way to do this is to use nt-mpich-smp bindings as you
will not need to install any additional software. I'd suggest you to
read this documents first:

http://classic.chem.msu.su/gran/gamess/bindings.html
http://classic.chem.msu.su/gran/gamess/windows_nt-mpich-smp.html

3. Use p2p interface:

 $p2p p2p=.t. dlb=.t. $end

http://classic.chem.msu.su/gran/gamess/p2p.html

Hope this helps.

Kind regards,
Alex Granovsky






On Sun Feb 27 '11 3:06am, Amir Nasser Shamkhali wrote
-----------------------------------------------------
>Dear Alex
>I removed mklnp keyword and run the job again. My CPU is Intel Core i7 950 and Windows 7-64bit task manager shows 8 cores for it. But I see that only 12% of total CPU is used. What is wrong in my job?

>Sincerely
>
>
>On Sat Feb 26 '11 6:11pm, Alex Granovsky wrote
>----------------------------------------------
>>Dear Amir,

>>are you running calculations in parallel or rather using a single process with mklnp set to 4?

>>Regards,
>>Alex Granovsky

>>On Fri Feb 25 '11 11:47pm, Amir Nasser Shamkhali wrote
>>------------------------------------------------------
>>>Dear Firefly users
>>>I'm working on optimization of a complex of Zn with porphyrin ligand. After one week and using 4 processors and 40 optimization steps, the RMS of gradients can not be lower than 298 and the calculation continues yet. What can I do for faster convergence of optimization process?
>>>Thanks for your attention.

>>>My input keywords is as follows:
>>> $CONTRL scftyp=RHF runtyp=optimize icharg=0 mult=1
>>> coord=zmt NZVAR=402 dfttyp=B3LYP MAXIT=100 UNITS=ANGS $END
>>> $SYSTEM mklnp=4 TIMLIM=1000000 memory=60000000 $END
>>> $SMP call64=.T. $END
>>> $GUESS  GUESS=HUCKEL   $END
>>> $statpt nstep=200 $end
>>> $ZMAT  DLC=1 Auto=1 $end
>>> $BASIS  GBASIS=TZV POLAR=HONDO7 $END
>>>