[gmx-users] Compiling MOPAC7/Gromacs3.3 --errors

YOLANDA SMALL yas102 at psu.edu
Sun Mar 5 17:55:35 CET 2006

Hi all,

Has anyone experienced problems with the Portland Group Compilers when trying to
link Mopac7 to Gromacs 3.3?

These are the error messages that I get....

PGC-W-0114-More than one type specified (/usr/include/unistd.h: 189)
PGC-W-0143-Useless typedef declaration (no declarators present)
(/usr/include/unistd.h: 189)
PGC-S-0037-Syntax error: Recovery attempted by deleting ';' (./correl.h: 13)
PGC/x86 Linux/x86 5.2-4: compilation completed with severe errors
make[3]: *** [autocorr.lo] Error 1
make[3]: Leaving directory `/scr/ysmall/MOPAC_gromacs/gromacs-3.3/src/tools'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/scr/ysmall/MOPAC_gromacs/gromacs-3.3/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory `/scr/ysmall/MOPAC_gromacs/gromacs-3.3/src'
make: *** [all-recursive] Error 1

I used f2c to convert the mopac fortran code to c then I use pgcc to compile the
mopac code and build the libmopac.a library.  Then I configure gromacs with the
--with-qmmm-mopac option. After a series of fiddling and fixing various errors,
this the latest error that I don't know how to handle.

Any ideas on how I can overcome this problem?


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