PC GAMESS-related discussion club

Damodaran Krishnan
damodak@pitt.edu

thanks
Damodaran

On Mon Mar 24 '08, Alex Granovsky wrote
---------------------------------------
>Hi,

>this is required by almost all types of calculations, with some RHF cases (depending on your exact options) being the exception. Generally, you should consider assignment of different working directories to different PC GAMESS instances as the mandatory requirement for successful parallel run.

>Best regards,
>Alex
>
>
>On Mon Mar 24 '08, Damodaran Krishnan wrote
>-------------------------------------------
>>Hi Alex,

>>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