PC GAMESS/Firefly-related discussion club



Learn how to ask questions correctly


Problems with 2D PES scan

Lucas
lucassousamadureira@gmail.com


Dear Firefly users and developers,
I have a problem with performing relaxed 2D PES scan along two torsion coordinates,
The job terminates abnormally just after it scans along torsion angle(4,18,9,3)=0 and the entire range (0-360) of the torsion angle(3,21,18,9) with the following warning:
   ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. **

         TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
         THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.19368638
         THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.14948075
         THE ROOT MEAN SQUARE ERROR IN ITERATION   3 IS   0.11536389
         THE ROOT MEAN SQUARE ERROR IN ITERATION   4 IS   0.08892917
         THE ROOT MEAN SQUARE ERROR IN ITERATION   5 IS   0.06855279
         THE ROOT MEAN SQUARE ERROR IN ITERATION   6 IS   0.05301734
         THE ROOT MEAN SQUARE ERROR IN ITERATION   7 IS   0.04139712
         THE ROOT MEAN SQUARE ERROR IN ITERATION   8 IS   0.03309251
         THE ROOT MEAN SQUARE ERROR IN ITERATION   9 IS   0.02820235
         THE ROOT MEAN SQUARE ERROR IN ITERATION  10 IS   0.03165198
         THE ROOT MEAN SQUARE ERROR IN ITERATION  11 IS   0.03235198
         THE ROOT MEAN SQUARE ERROR IN ITERATION  12 IS   0.03386474
         THE ROOT MEAN SQUARE ERROR IN ITERATION  13 IS   0.03937093
         THE ROOT MEAN SQUARE ERROR IN ITERATION  14 IS   0.04673683

CPU        TIME:   STEP =      0.03 ,  TOTAL =       86.8 SECONDS (    1.4 MIN)
WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =      229.6 SECONDS (    3.8 MIN)
CPU UTILIZATION:   STEP =     92.82%,  TOTAL =      37.82%

    1514284 WORDS OF    DYNAMIC MEMORY USED
EXECUTION OF PC GAMESS TERMINATED ABNORMALLY AT 17:11:58 LT  13-APR-2009

Below, that's the input.  
$contrl scftyp=rhf runtyp=rsurface nzvar=96 maxit=200 $end
$SYSTEM TIMLIM=315360000 MEMORY=10000000 $END
$statpt nstep=1000 nprt=-1 npun=-2 METHOD=GDIIS ITBMAT=50 $end
$basis  gbasis=am1 $end
$guess  guess=huckel $end
$zmat dlc=1 auto=1 ifzmat(1)=3,4,18,9,3 3,21,4,18,9 scan=.t.
irzmat(1)=3,4,1,2,3 orttol=1d-8 $end
$surf orig1=0 disp1=36 ndisp1=11 orig2=0 disp2=36 ndisp2=11 reuse=.t. $end                  
$soscf crit=10000 $end
$data
Title
C1
O     8.0    -1.23991    -0.42376    -0.77296
O     8.0     1.14429     2.12098    -0.21890
N     7.0     1.02329    -0.73293    -5.16307
N     7.0     0.00150     0.79669    -2.27442
H     1.0     0.73337     1.49746    -2.30711
N     7.0    -0.15716     0.98694     1.28673
H     1.0    -0.88124     0.28327     1.40385
N     7.0    -1.39072     0.31579     3.53884
C     6.0     0.39961    -0.95394    -3.99688
C     6.0     0.55187    -2.13979    -3.26424
H     1.0     0.01725    -2.26563    -2.32748
C     6.0     1.38951    -3.13116    -3.76661
H     1.0     1.52850    -4.06279    -3.22513
C     6.0     2.04298    -2.90940    -4.98041
H     1.0     2.70450    -3.65498    -5.41066
C     6.0     1.82393    -1.69897    -5.63532
H     1.0     2.31440    -1.49018    -6.58471
C     6.0    -0.49643     0.16341    -3.48813
H     1.0    -0.58454     0.91536    -4.27554
H     1.0    -1.49094    -0.22618    -3.25081
C     6.0    -0.41037     0.44569    -1.04012
C     6.0     0.28381     1.28226     0.05439
C     6.0     0.33518     1.66295     2.46390
H     1.0     0.29169     2.74982     2.31376
H     1.0     1.39764     1.42679     2.62452
C     6.0    -0.46488     1.26909     3.69206
C     6.0    -2.10591    -0.05508     4.61038
H     1.0    -2.84919    -0.83157     4.44136
C     6.0    -1.93312     0.50006     5.87525
H     1.0    -2.53910     0.16505     6.71079
C     6.0    -0.96447     1.49430     6.03137
H     1.0    -0.79655     1.95675     6.99986
C     6.0    -0.21818     1.88667     4.92525
H     1.0     0.54141     2.65905     5.00819
$END
       
Thanks
Lucas


[ Previous ] [ Next ] [ Index ]           Tue Apr 14 '09 0:08am
[ Reply ] [ Edit ] [ Delete ]           This message read 1732 times