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Re^2: Slow convergence of structural optimization

Amir Nasser Shamkhali

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?


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?

>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
>> $statpt nstep=200 $end
>> $ZMAT  DLC=1 Auto=1 $end

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