[gmx-developers] Compiling gromacs on bluegene Q (BGQ)

[Zhuyi Xue]

Hi, there,

I am trying to compile gromacs 4.0.5, 4.0.7, and 4.5.5 on a bluegene Q
machine, which is brand new. After some playing around. they are all
compiled and seem to run OK. However, during the compilation, there are
outputs that I cannot explain and I don't know if they matter. Some of them
are shown as below,

##################################################################################################################################################################################################
The NOSTRICT option (default at OPT(3)) has the potential to alter the
semantics of a program.  Please refer to documentation on the
STRICT/NOSTRICT option for more information.

"clincs.c", line 1284.1: 1506-469 (I) The static function "rvec_dec" is
declared or defined but never referenced.

"/bgsys/drivers/toolchain/V1R1M1/gnu-linux/lib/gcc/powerpc64-bgq-linux/4.4.6/../../../../powerpc64-bgq-linux/sys-include/time.h",
line 127.9: 1506-290 (I) Unknown macro name __need_timespec on #undef
directive.
##################################################################################################################################################################################################

They messages appear many times, but they don't pop up all together as I
showed. I just select a few at different times, but I think they are
representative.

Could anyone explain what those messages mean? Thank you very much.

In addition, I also modified
the src/gmxlib/nonbonded/nb_kernel/mknb_innerloop.c.

            /* mknb_assign (rinv,"frsqrtes(dble(%s))",rsq); */

to
            mknb_assign (rinv,"frsqrte(dble(%s))",rsq);

this modification doesn't matter, right, does it? The compiler I used is
bgxlc_r, bgxlC_r, bgxlf_r, which are similar to the original IBM compilers.
The difference is that they are for cross compilation.

Thank you,
Zhuyi
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