PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

this feature is not implemented at present, however, it is easy to implement it and we'll add it into one of the forthcoming builds.

Meantime, you can split the entire scan into several smaller parts,
and this will solve your problems.

Best regards,
Alex Granovsky


On Thu Oct 12 '06, Francisco Burgos wrote
-----------------------------------------
>Hi PCGamess users.
>I am a little child using gamess and pcgamess, my question is about relaxes potential energy surfaces (PES) that is implemented in pcgamess whit rsurface. When I tried to do an scan of a torsion angle, starting on zero degrees, begin very well, but in the second step pcgamess take as input the initial coordenates, giveb ai $DATA, but with the necesary changed angle. This is not problem for the first step, but, when the running is advanced the initial coordenates are very poor and the calculations fails, at scf level or statpt level.
>Are there a way to going passing the contrained optimized structure from the step n-1 to the n-th step and so on?

>The output file is very hugh!!!! (63Mb) and at the end of this run fails with a this legende:
>
>
>          MAXIMUM GRADIENT = 45.3078979    RMS GRADIENT = 7.4281827

>0OPTIMIZATION ABORTED.

>    -- GRADIENT OUT OF RANGE

>    -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000
>
>
>
>
>
> EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 21:46:15 LT  11-OCT-2006

>      520354 WORDS OF    DYNAMIC MEMORY USED
>
>
>
> CPU        TIME:   STEP =      0.02 ,  TOTAL =      431.0 SECONDS (    7.2 MIN)

> WALL CLOCK TIME:   STEP =      0.02 ,  TOTAL =      433.2 SECONDS (    7.2 MIN)

> CPU UTILIZATION:   STEP =     86.27%,  TOTAL =      99.51%

> STOP IN ABRT
>
>
>
>And this is the input file, I run a pm3 level calculation to test it.
>
>
> $CONTRL RUNTYP=rsurface NZVAR=75 COORD=ZMT maxit=200 $END
> $BASIS  GBASIS=pm3 $END
> $statpt opttol=1d-5 nstep=1000 IFREEZ(1)=48 $end
> $surf ndisp1=75 disp1=5.00 vect1(48)=1 orig1=0 $end
> $DATA
> pes dicetona giro de los CO
>c1
> N  
> N      1   1.2345761
> C      2   1.4327546  1   116.2298033
> C      3   1.3813768  2   115.8067684  1  -177.2214548  0
> C      4   1.3831171  3   120.0580722  2  -179.8513476  0
> C      5   1.3830313  4   119.7301631  3     0.1933912  0
> C      6   1.3874274  5   120.0769796  4    -0.0683608  0
> C      7   1.3794521  6   120.2166425  5    -0.0221649  0
> H      4   1.0702620  3   118.6378975  5  -179.8907274  0
> H      5   1.0713188  4   119.9674880  6   179.9540265  0
> H      6   1.0718191  5   119.9901307  7  -179.9935201  0
> H      7   1.0714661  6   120.0673356  5   179.9656996  0
> H      8   1.0688013  7   121.3835059  6   179.9144065  0
> C      1   1.4793041  2   112.8724960  3   179.8344434  0
> C     14   1.5168476  1   109.6967553  2   118.6038413  0
> C     14   1.5477502  1   104.6253702 15   121.9263989  0
> H     14   1.0820704  1   109.2973112 15  -121.8511526  0
> O     16   1.2064300 14   118.6526461  1    00.0000000  0
> O     15   1.2079787 14   122.6176240  1    27.2453158  0
> C     15   1.5117095 14   114.3013769  1  -152.0700525  0
> C     16   1.5079572 14   117.8881660  1  -116.3518151  0
> H     21   1.0798277 16   108.8403104 14   174.6415668  0
> H     21   1.0846342 16   111.2586794 22   120.5629597  0
> H     21   1.0840441 16   109.6556943 22  -120.0649856  0
> H     20   1.0803356 15   109.8388861 14  -164.4236754  0
> H     20   1.0833438 15   111.7604994 25   122.4524896  0
> H     20   1.0867870 15   108.7819477 25  -118.9581695  0
> $end

>Thanks at advances

>Francisco Burgos