PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

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