[Dock-fans] increasing maxpts

Francesco Pietra chiendarret at gmail.com
Tue May 12 00:06:35 PDT 2009


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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