[gmx-users] how to use altivec on power6 cpu

shuqi zhao execuse at gmail.com
Wed Apr 21 08:14:42 CEST 2010

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.
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