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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


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