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Alex Granovsky
gran@classic.chem.msu.su

We are investigating the source of these problems.

Regards,
Alex Granovsky

On Wed Mar 11 '09 10:38am, Yura Vishnevskiy wrote
-------------------------------------------------
>Dear Firefly users and developers,
>I have a problem with performing relaxed 2D PES scan along two torsion coordinates and with 3rd torsion angle fixed.

>I've tried to fix 3rd torsion by including it to ifzmat array. However, something went wrong and I've decided to postpone this requirement until other problems will be solved.

>The job terminates abnormally just after transforming internal displacements to cartesian ones. And as I understand, the main problem is the convergence of this process.

>Here is the simplified testcase:

>

 $contrl scftyp=rhf runtyp=rsurface nzvar=111
         d5=.true.  COORD=UNIQUE
!          DFTTYP=B3LYP1
 $end
 $SYSTEM TIMLIM=5000000 MWORDS=40 $END
 $statpt nstep=100 nprt=-1 npun=-2 METHOD=GDIIS itbmat=50 $end
 $SCF DIRSCF=.T. $END
! $BASIS GBASIS=N31 ngauss=6 NDFUNC=1 NPFUNC=1 $END
 $BASIS GBASIS=AM1 $END
 $guess  guess=huckel $end
 $zmat dlc=1 auto=1 scan=.t.
  DLCTOL=1D-6
       ifzmat(1)=3,8,1,2,3, 3,2,1,5,6
! 3,5,1,8,9
       irzmat(1)=3,5,1,2,3 3,8,1,5,6 3,2,1,8,9
 $end
 $surf orig1=0 disp1=20 ndisp1=18 orig2=0 disp2=20 ndisp2=18 reuse=.t. $end
 $DATA
Surface-1-(s)(s)(0)-(+)(+)(+)
C1
 B     5.0  -0.25648255   -0.22501409    0.43185007
 C     6.0   0.15361656   -1.66644614    0.97962432
 C     6.0  -0.71955488   -2.70453746    0.31203619
 C     6.0  -0.32380283   -3.54598316   -0.62473537
 C     6.0   0.55898082    1.05845226    0.92845846
 C     6.0   1.66406946    0.71875797    1.89834759
 C     6.0   2.95134748    0.69291009    1.60965618
 C     6.0  -1.42553649   -0.08770479   -0.64739563
 C     6.0  -1.68869601    1.30989766   -1.14421729
 C     6.0  -1.35118657    1.77027068   -2.33390768
 H     1.0   0.05022013   -1.74379171    2.05780256
 H     1.0   1.19553382   -1.87232037    0.73165093
 H     1.0  -1.73795027   -2.76578024    0.66356917
 H     1.0  -0.99509005   -4.27549823   -1.04257256
 H     1.0   0.68097510   -3.53327696   -1.01320589
 H     1.0  -0.09884422    1.79841204    1.37624553
 H     1.0   0.99869323    1.52693193    0.04481452
 H     1.0   1.36294089    0.49572650    2.91055793
 H     1.0   3.68911935    0.45475289    2.35557260
 H     1.0   3.31627910    0.90367072    0.61807057
 H     1.0  -2.34819236   -0.52259674   -0.27365815
 H     1.0  -1.12036994   -0.71522554   -1.49107204
 H     1.0  -2.20861711    1.97226257   -0.46917903
 H     1.0  -1.58166518    2.77771597   -2.63324724
 H     1.0  -0.82843064    1.16010295   -3.05189986
 $END

>Log file ands with the following strings:

>

           ** 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 =       75.3 SECONDS (    1.3 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =       78.3 SECONDS (    1.3 MIN)
 CPU UTILIZATION:   STEP =    104.65%,  TOTAL =      96.11%

     1512676 WORDS OF    DYNAMIC MEMORY USED
 EXECUTION OF PC GAMESS TERMINATED ABNORMALLY AT 12:55:58 LT  11-MAR-2009

>What is wrong with my input file?

>Thanks in advance,
>Yura Vishnevskiy
>