[Dock-fans] increasing maxpts

John J. Irwin jji at cgl.ucsf.edu
Tue May 12 05:28:17 PDT 2009


Hi Francesco

grep -i maxpts *.h
that is where you want to change maxpts.
here you have just changed a do/continue label with no effect on maxpts
and introduced a column alignment problem

John

Francesco Pietra wrote:
> Hi:
>
> Because the "maximum number of grid points exceeded" in running
> 'solvgrid' with dock6.2 debian linux amd64,  tried to increase
> 'maxpts' from 80 to 160 (nothing else was changed) in
> /src/docktolls/chemgrids/chemgrid.f, as follows:
>
> c
> c  --initialize grid
> c
>       do 160 n=1, maxpts
>         aval(n)=0.0
>         bval(n)=0.0
>         esval(n)=0.0
>         bump(n)='F'
>    160 continue
> c
>       if (estype .eq. 0) then
>         call dconst(3, grdcut, grddiv, grdpts, esfact, offset)
>       else
>         call ddist(3, grdcut, grddiv, grdpts, esfact, offset)
>       endif
> c
>       call grdout(grdfil, 3, npts, grddiv, grdpts, offset)
> c
>       close (2)
>       end
>
>
> =============
>
> >From make install 2>&1 | tee out:
>
> make[3]: Entering directory `/usr/local/dock6/src/docktools/chemgrids'
> gfortran -c -O2 -fno-automatic -fno-second-underscore -o chemgrid.o  chemgrid.f
> chemgrid.f:168.6:
>
>       end
>      1
> Error: END DO statement expected at (1)
> Error: Unexpected end of file in 'chemgrid.f'
> make[3]: *** [chemgrid.o] Error 1
> make[3]: Leaving directory `/usr/local/dock6/src/docktools/chemgrids'
> make[2]: *** [install] Error 2
> make[2]: Leaving directory `/usr/local/dock6/src/docktools'
> make[1]: *** [utils] Error 2
> make[1]: Leaving directory `/usr/local/dock6/src'
> make: *** [install] Error 2
> ====
>
> >From the screen while compiling:
>
> gfortran -c -O2 -fno-automatic -fno-second-underscore -o chemgrid.o  chemgrid.f
> chemgrid.f:168.6:
>
>       end
>      1
> Error: END DO statement expected at (1)
> Error: Unexpected end of file in 'chemgrid.f'
> make[3]: *** [chemgrid.o] Error 1
> make[3]: Leaving directory `/usr/local/dock6/src/docktools/chemgrids'
> make[2]: *** [install] Error 2
> make[2]: Leaving directory `/usr/local/dock6/src/docktools'
> make[1]: *** [utils] Error 2
> make[1]: Leaving directory `/usr/local/dock6/src'
> make: *** [install] Error 2
> francesco at tya64:/usr/local/dock6/install$
>
> ===============
>
> Compilers:
>
> francesco at tya64:~$ gcc --version
> gcc (Debian 4.3.2-1.1) 4.3.2
> Copyright (C) 2008 Free Software Foundation, Inc.
>
> francesco at tya64:~$ gfortran --version
> GNU Fortran (Debian 4.3.2-1.1) 4.3.2
> Copyright (C) 2008 Free Software Foundation, Inc.
>
>
> Mathlib acml 4.2.0
> ================
>
>
>
> While i'll try to proceed with maxpts 80 by making the grid coarser, i
> am interested in the correct editing of chemgrid.f, or if 160 exceeds
>
> francesco pietra
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>   


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