[gmx-users] mdrun exectutable

David van der Spoel spoel at xray.bmc.uu.se
Tue Apr 8 16:01:53 CEST 2008

Marilisa Neri wrote:
> I am trying to compile by hand the mdrun executable.  For this reason, 
> I  have selected just the routines that I need.
> I collected a list of file.c, file.h, and file.s .
> I compiled the files .c and .s with this command:
> (i) mpicc -c *.[cs] -I. -I /fftw-2.1.5/include/   -DHAVE_CONFIG_H  
> -DGMXLIBDIR=\"/Software/gromacs-3.3.1/share/gromacs/top/\"
> Then, I created the executable "my_mdrun" in this way:
> (ii) mpicc *.o  -lm -L /usr/X11R6/lib -lXm  -L 
> /home/marilisa/fftw-2.1.5/lib/ -lsfftw -ldrfftw -ldfftw -o my_mdrun
> This procedure works with a 32-bits architecture.
> When I running the command (i) with a 64-bits architecture, I have a 
> problem with the routines: x86_3dnow.s, x86_cpuid.s, x86_sse.s.
> The general error is:
> x86_3dnow.s:104: Error: suffix or operands invalid for `push'
> x86_3dnow.s:156: Error: suffix or operands invalid for `pop'
> x86_sse.s:18151: Error: suffix or operands invalid for `pop'
> x86_sse.s:18273: Error: suffix or operands invalid for `push'
> x86_cpuid.s:73: Error: suffix or operands invalid for `push'
> x86_cpuid.s:84: Error: suffix or operands invalid for `pop'
> Someone could help me?

You probably need more defines that are generated for you when you use 
the configure script. You could try to run configure and see what extra 
defines are generated (src/config.h).

Otherwise, you're on your own...

> Thank you very much,
> Marilisa
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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