Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR ***

Patrick SK Pang
pangsiukwong@gmail.com


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


[ Previous ] [ Next ] [ Index ]           Fri Oct 5 '12 7:58pm
[ Reply ] [ Edit ] [ Delete ]           This message read 809 times