[gmx-users] error on compilation on BlueGene/P

[Fabio Affinito]

Hi all,
I'm trying to install Gromacs on BG/P following the instruction reported
here:
http://www.gromacs.org/Downloads/Installation_Instructions/GROMACS_on_BlueGene

I ran configure:
../configure --prefix=/bgp/userinternal/cin0644a/gromacs \
             --enable-ppc-sqrt \
             --disable-ppc-altivec \
             --enable-fortran \
             --with-fft=fftw3 \
             --without-x \
             CFLAGS="-O3 -qarch=auto -qtune=auto" \
             CC="xlc_r -q64" \
             CXX="xlC_r -q64" \
             CXXFLAGS="-O3 -qarch=auto -qtune=auto" \
             CPPFLAGS="-I/bgp/userinternal/cin0644a/fftwlibs/include" \
             F77="xlf_r -q64" \
             FFLAGS="-O3 -qnoprefetch -qarch=auto -qtune=auto" \
             LDFLAGS="-L/bgp/userinternal/cin0644a/fftwlibs/lib"

But when I compile with make I get this error:

"../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",
line 42.10: 1506-296 (S) #include file "nbkernel010_f77_single.h" not found.
"../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",
line 43.10: 1506-296 (S) #include file "nbkernel020_f77_single.h" not found.
"../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",
line 44.10: 1506-296 (S) #include file "nbkernel030_f77_single.h" not found.
"../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",
line 45.10: 1506-296 (S) #include file "nbkernel100_f77_single.h" not found.
[...]
"../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",
line 114.5: 1506-045 (S) Undeclared identifier nbkernel010_f77_single.
"../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",
line 115.5: 1506-045 (S) Undeclared identifier nbkernel020_f77_single.
"../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",
line 116.5: 1506-045 (S) Undeclared identifier nbkernel030_f77_single.
"../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",
line 117.5: 1506-045 (S) Undeclared identifier nbkernel100_f77_single.


Do you have any hint about that?

Thanks in advance!

F.


-- 
*********************************************
Fabio Affinito, PhD
CINECA
InterUniversity Computer Center
Via Magnanelli, 6/3
Casalecchio di Reno (Bologna) ITALY
+39/051/6171794 (Phone)
e-mail: f.affinito at cineca.it