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Re: MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR ***

Solntsev Pasha
solntsev@univ.kiev.ua


Could you please show us head of the output file. It seems, you are using 7.x version and parallel XMCQDPT code is not available in all version prior 8.x.

Another thing, what are you going to do? RUNTYP=optimize + MCQDPT? It could be the problem even for 8.x version.

Pavel.




On Fri Oct 5 '12 7:58pm, Patrick SK Pang wrote
----------------------------------------------
>Dear all,

>My input file is:
> $CONTRL RUNTYP=Optimize MPLEVL=2 $END
> $CONTRL SCFTYP=MCSCF INTTYP=HONDO $END
> $CONTRL ICHARG=0 MULT=1 $END
> $CONTRL NZVAR=36 $END
> $ZMAT DLC=.T. AUTO=.T. $END
> $BASIS EXTFIL=.T. GBASIS=cc-pvdz $END
> $MCSCF CISTEP=aldet MAXIT=200 ACURCY=1E-7 $END
> $DET NCORE=23 NACT=2 NELS=2 NSTATE=4 $END
> $DET GROUP=C1 ITERMX=200 WSTATE(1)=1,0,0,0 $END
> $MCQDPT KSTATE(1)=1,0,0,0 EDSHFT=0.02 $END
> $SYSTEM TIMLIM=10000 MKLNP=2 $END
> $P2P P2P=.T. DLB=.T. $END
> $STATPT NSTEP=200 $END
> $DATA
>Molecule specification
>C1
>...
>...
>...
> $END

>An error message appears in the output file:
> *** ERROR *** IN PARALLEL MODE *** ERROR ***
> AT PRESENT, FIREFLY RUNS PARALLEL ONLY RHF/UHF/ROHF MP2,
> RHF MP4(SDTQ)/MP4(T), AND SHARED MEMORY PARALLEL RHF MP4(SDQ) JOBS.

>Are there any mistakes in the input file?
>What is MKLNP?

>Thanks!

>Patrick


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