[gmx-users] compilation error in gmx_sgangle.c: 313 with pg on opteron

David van der Spoel spoel at xray.bmc.uu.se
Tue Dec 20 09:19:23 CET 2005

Claudio J. Margulis wrote:
> Hi all,
> I am trying to upgrade my version of gromacs to run with the native 64 
> bit goodies.
> The compilation dies in file gmx_sgangle.c the output of the compiler 
> follows
> mpicc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include 
> -DGMXLIBDIR=\"/usr/local/gromacs/share/top\" -fastsse -c gmx_sgangle.c 
> -o gmx_sgangle.o
> PGC-S-0090-Scalar data type required for logical expression 
> (gmx_sgangle.c: 313)
> PGC-S-0090-Scalar data type required for logical expression 
> (gmx_sgangle.c: 320)
> PGC/x86-64 Linux/x86-64 6.0-4: compilation completed with severe errors
> make[3]: *** [gmx_sgangle.lo] Error 1
> make[3]: Leaving directory `/data/raid0/local/src/gromacs-3.3/src/tools'
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory `/data/raid0/local/src/gromacs-3.3/src'
> make[1]: *** [all] Error 2
> make[1]: Leaving directory `/data/raid0/local/src/gromacs-3.3/src'
> make: *** [all-recursive] Error 1
> I searched the mailing list but have not found anything on this. Can 
> anybody help?
> As you can see from the above I am compiling for parallel runs using 
> portland group compilers.
> I think that the error might be on the *box. How do I fix the source code?

Replace *box by box in all routines and in the calling routine replace 
&box by box (twice). Otherwise you can use the attached file.

By the way the portland compiler will not give you faster code than gcc

> Thanks! Cheers,
> Claudio

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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