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Memory allocation problem of XMCQDPT2 in Firefly8

Panwang Zhou
pwzhou@gmail.com


Dear Alex,

It seems that there is bug in Firefly version 8.0.0 Linux/MPICH2, dynamically linked version for memory allocation in XMCQDPT2 calculations.

I have run a series of jobs with XMCQDPT2 using Firefly 8.0.0 with the following input:
$CONTRL SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MAXIT=50 ICHARG=-1
   MULT=1 FSTINT=.T. GENCON=.T. INTTYP=HONDO NOSYM=1 COORD=ZMT
   ICUT=11 ITOL=30 WIDE=.T. MPLEVL=2 $END
$SYSTEM MWORDS=480 TIMLIM=60000.0 KDIAG=0 NOJAC=100 $END
$SYSTEM MKLNP=1 NP=12 $END
$SMP SMPPAR=.T. HTTNP=1 $END
$SCF DIRSCF=.T. FDIFF=.F. NCONV=8 $END
$P2P P2P=.T. DLB=.T. $END
$TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
$MCSCF CISTEP=ALDET FULLNR=.F. SOSCF=.T. MAXIT=100 $END
$MCSCF IFORB=.T. $END
$DET NCORE=49 NACT=14 NELS=16 NSTATE=6 WSTATE(1)=1,1 DISTCI=12 $END
$XMCQDPT NSTATE=2 EDSHFT=0.02 THRGEN=1D-12 MXBASE=90 $END
$XMCQDPT HALLOC=.T. $END
$XMCQDPT IFORB(1)=-1,1,1 WSTATE(1)=1,1,-0 AVECOE(1)=1,1,-0 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END
$GUESS GUESS=MOREAD NORB=359 $END
$MCQFIT $END

However, the jobs terminated randomly with the following errors:

FATAL ERROR:      4 PROCESS(ES) FAILED TO ALLOCATE MEMORY
PROCESS     1 FAILED TO ALLOCATE MEMORY, ERROR CODE:       14
PROCESS     5 FAILED TO ALLOCATE MEMORY, ERROR CODE:       14
PROCESS     7 FAILED TO ALLOCATE MEMORY, ERROR CODE:       14
PROCESS     9 FAILED TO ALLOCATE MEMORY, ERROR CODE:       14

the number of failed processes is random, maybe 4, 3, 2 or 1, and the job can be terminated normally after I submit the job several times.

However,when I run these jobs with Firefly 8 Beta 40, no errors occurred and all the jobs terminated normally.


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