[gmx-developers] pgf90 and gromacs

[Jeremy Maddox]

Dear GMX Developers,

I encountered a few minor problems compiling gmx with fortran enabled 
usig pgf compilers
on a 64-bit opteron machine.  I found it necessary to make the following 
changes...

Errors compiling the automatically generated "src/gmxlib/innerf.f" were 
resolved
changing all "X" characters in the fortran block data to "Z"  in the 
file "src/gmxlib/mkinl_fortrandata.h"  

There were also problems linking to the pgf libraries via the "FLIBS" 
variable in the configure script.  There was a conflict regarding 
"fio_open" "fio_close" and "fio_rewind" which appear in both the 
Portland Group's libraries as well as "gmxlib".  I added a prefix "gmx" 
to all references to these functions in the "src/gmxlib" directory. 
 Affected files were:  enxio.c, gmxfio.c, tpxio.c, trnio.c, trxio.c, and 
xtcio.c

Jeremy Maddox