PC GAMESS-related discussion club

Damodaran Krishnan
damodak@pitt.edu

I did not assign two different working directories for the two PC GAMESS instances. I could run regular HF in parallel without assigning different working directories. Is it required to assign for DFT calculations ?

thanks
Damodaran

On Sun Mar 23 '08, Alex Granovsky wrote
---------------------------------------
>Hi,

>did you assign two different working directories to PC GAMESS instances?

>Note, you do not need mklnp=2 for DFT jobs.

>Best regards,
>Alex Granovsky
>
>
>On Sun Mar 23 '08, Damodaran Krishnan wrote
>-------------------------------------------
>>Yes, I am using the Windows version and I did copy the dll file. I should have mentioned that I am able to run other calculations in parallel except DFT.

>>thanks
>>Damodaran
>>
>>
>>On Sun Mar 23 '08, Pasquale wrote
>>---------------------------------
>>>Hi,
>>>I suppose you are using the Windows version of PCGAMESS. In this case, did you copy mpibind.nt-mpich-smp.dll into the mpibind.dll in the PC GAMESS installation folder (to enable parallel mode)?

>>>Regards

>>>On Sat Mar 22 '08, Damodaran Krishnan wrote
>>>-------------------------------------------
>>>>Dear PCGAMESS users,

>>>>I am not able to run DFT calculations in parallel. When I run it without "-np 2" it runs fine. But with "-np 2" the run gets killed immediately. Here is my input, is there anything wrong?
>>>>
>>>>
>>>> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP UNITS=ANGS COORD=ZMT $END
>>>> $STATPT NSTEP=9000 $END
>>>> $SYSTEM IDLE=.T. MKLNP=2 $END
>>>> $P2P P2P=.T. DLB=.T. $END
>>>> $SCF DIRSCF=.True. $END
>>>> $GUESS GUESS=HUCKEL $END
>>>> $BASIS GBASIS=N21 NGAUSS=3 $END
>>>> $DATA
>>>>
>>>>
>>>>thanks
>>>>Damodaran