PC GAMESS/Firefly-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

the following thread could be of interest to you:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35ee81c92O8m-7009-638-00.htm

In brief, we have the updated Firefly version with improved scan code available on demand.
I've checked your input and it worked fine with it.

Please let me know if you need access to these (as of yet prerelease) binaries.

Regards,
Alex Granovsky


On Tue Apr 14 '09 0:08am, Lucas wrote
-------------------------------------
>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

[ This message was edited on Wed Apr 29 '09 at 9:55pm by the author ]