[gmx-users] Possible problem in trxio.c

Claudio J. Margulis claudio-margulis at uiowa.edu
Thu Jun 2 06:49:43 CEST 2005

I am trying to compile gromacs on an dual opteron machine with the 
Portland Group compilers and find exactly the same problems as described by
Pierfrancesco Zuccato and others.


/bin/sh ../../libtool --mode=compile mpicc -DHAVE_CONFIG_H -I. -I. 
-I../../src  -I../../include 
-I/usr/local/fftw-2.1.5-pgi-64/include -I/usr/include/libxml2  -fast -pc 
32 -I/usr/include/libxml2 -c -o tpxio.lo `test -f 'tpxio.c' || echo 
mpicc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include 
-I/usr/local/fftw-2.1.5-pgi-64/include -I/usr/include/libxml2 -fast -pc 
32 -I/usr/include/libxml2 -c tpxio.c -o tpxio.o
PGC-W-0095-Type cast required for this conversion (tpxio.c: 997)
PGC-S-0090-Scalar data type required for logical expression (tpxio.c: 1322)
PGC/x86-64 Linux/x86-64 6.0-4: compilation completed with severe errors
make[3]: *** [tpxio.lo] Error 1
make[3]: Leaving directory `/data/raid0/local/src/gromacs-3.2.1/src/gmxlib'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/data/raid0/local/src/gromacs-3.2.1/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory `/data/raid0/local/src/gromacs-3.2.1/src'
make: *** [all-recursive] Error 1

I have seen another recent post from march on this problem, but no answer.  Pierfrancesco suggests to change the following lines
 In order to correct this I changed in tpxio.c: 1322
>  /*   if (*box) copy_mat(state.box,box); */
>     if((void*) box) copy_mat(state.box,box);

Is this what is suggested as a solution?

Thanks for your help and cooperation!!


Claudio J. Margulis
Assistant Professor
Department of Chemistry
University of Iowa
Iowa City, Iowa 52242
Phone: 319-335-0615
Fax: 319-335-1270

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