[gmx-users] mdrun exectutable

Xavier Periole X.Periole at rug.nl
Tue Apr 8 16:21:58 CEST 2008

On Tue, 08 Apr 2008 15:49:10 +0200
  Marilisa Neri <marilisa.neri at epfl.ch> wrote:
> I am trying to compile by hand the mdrun executable.  For this reason, I 
> have selected just the routines that I need.
Why don't you run the configure and then use "make mdrun" I think it will
do what you want!
> 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?
> Thank you very much,
> Marilisa
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XAvier Periole - PhD

NMR & Molecular Dynamics Group
University of Groningen
The Netherlands

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