Mark, thanks. It resolves my problem. 2010/4/21 Mark Abraham <mark.abra...@anu.edu.au>
> On 21/04/2010 4:14 PM, shuqi zhao wrote: > >> Dear all, >> I am compiling gromacs 4.0.7 on AIX 5.3 with "./configure --enable-mpi >> --enable-ppc-sqrt=1 --enable-ppc-altivec --disable-fortran >> --with-fft=fftw3". The source codes under >> src/gmxlib/nonbonded/nb_kernel_ppc_altivec/ are compiled and archived. >> However, when generating the executable binary "mdrun", it seems that >> the object file generated by "mknb" is used to link for mdrun. >> Therefore, I cannot make full use of SIMD instruction to accelerate the >> computation on power architecture. Does anyone know what should I do to >> let mdrun call nb_kernel**_ppc_altivec instead of nb_kernel***? Thanks a >> lot. >> > > mdrun tests at runtime to see whether the altivec instructions will fail - > see the code in src/gmxlib/nonbonded/nonbonded.c and the altivec-related > subdirectory. Check your .log file to see what it says about that test. > Probably it's attempting the test and then failing. This suggests the > hardware you're compiling for won't work with the altivec implementation of > GROMACS, or that you haven't got the compiler organized properly. > > Mark > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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