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Option AIMPAC does not seem to work
Vyacheslav
kreme_vg@chemy.kolasc.net.ru
Hi,
I tested some options work of the stable version 8.0.0 and found the option AIMPAC does not work:
---------------------------------------------------------------------
******************************************************
* Firefly version 8.0.0, build number 8240 *
* Compiled on Tuesday, 03-09-2013, 15:08:31 *
*Code development and Intel/AMD specific optimization*
* Copyright (c) 1994, 2013 by Alex A. Granovsky, *
PARALLEL VERSION (UNIFIED) RUNNING USING 8 PROCESSES (NODES)
EXECUTION OF FIREFLY BEGUN 16:33:10 24-DEC-2013
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=uHF EXETYP=run RUNTYP=optimize COORD=unique
INPUT CARD> maxit=100 ICHARG=0 mult=4 D5=.t. DFTTYP=B3LYP
INPUT CARD> INTTYP=HONDO ICUT=11 ITOL=30 $END
INPUT CARD> $CONTRL AIMPAC=.t. $END
INPUT CARD> $SYSTEM TIMLIM=990 mwords=240 $END
INPUT CARD> $BASIS GBASIS=mini $END
INPUT CARD> $SCF dirscf=.t. SHIFT=.t. DIIS=.t. NCONV=5 FDIFF=.F. $END
INPUT CARD> $zmat dlc=.t. auto=.t. $end
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $STATPT NSTEP=50 HSSEND=.t. method=gdiis $END
INPUT CARD> $SMP call64=.t. $END
INPUT CARD> $P2P p2p=.t. dlb=.t. $END
INPUT CARD> $Force temp(1)=0.001
INPUT CARD> temp(2)=298.15
INPUT CARD> temp(3)=723 $End
INPUT CARD> $DATA
INPUT CARD> Cr(3)F3
INPUT CARD>C1
INPUT CARD>CHROMIUM 24.0 -0.092004350 -0.052311739 0.096097534
INPUT CARD>FLUORINE 9.0 0.221451560 1.591750451 0.304440518
INPUT CARD>FLUORINE 9.0 -1.683649001 -0.599953893 -0.011861863
INPUT CARD>FLUORINE 9.0 1.186477897 -1.147815900 -0.003800519
INPUT CARD> $END
ILLEGAL NAMELIST DATA FIELD
**** ERROR READING INPUT GROUP $CONTRL *****
THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
$CONTRL AIMPAC=.T. $END
$
ERROR IN $CONTRL INPUT - STOP
ADDRESS 0x005956E6 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
--------------------------------------------------------------------- Version 8.0.0, build number 7651 was still working with option AIMPAC=.t.
Best regards,
Vyacheslav
Tue Dec 24 '13 4:19pm
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