Hi,<br><br>IIRC GROMACS has done something radical to FORTRAN inner loops (like removing them) since those instructions were written. Removing --enable-fortran will make your symptoms go away. The C inner loops will be fine, should you ever be running mdrun on the front end nodes.<br><br>&gt; ... and if I add the --enable-bluegene flag :<br>&gt; <br>&gt; "../../../../../src/gmxlib/nonbonded/nb_kernel_bluegene/nb_kernel_gen_bluegene.h",<br>&gt; line 163.21: 1506-1231 (S) The built-in function "__fpsub" is <br>&gt; not valid<br>&gt; for the target architecture.<br>&gt; <br>&gt; and more similar errors.<br><br>Sure. --enable-bluegene is only useful for the mdrun binary for the compute system.<br><br>Mark<br><br>&gt; On 09/20/2010 05:35 PM, Fabio Affinito wrote:<br>&gt; &gt; Hi all,<br>&gt; &gt; I'm trying to install Gromacs on BG/P following the <br>&gt; instruction reported<br>&gt; &gt; here:<br>&gt; &gt; <br>&gt; http://www.gromacs.org/Downloads/Installation_Instructions/GROMACS_on_BlueGene&gt; <br>&gt; &gt; I ran configure:<br>&gt; &gt; ../configure --prefix=/bgp/userinternal/cin0644a/gromacs \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; --enable-ppc-sqrt \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; --disable-ppc-altivec \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; --enable-fortran \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; --with-fft=fftw3 \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; --without-x \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; CFLAGS="-O3 -qarch=auto -qtune=auto" \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; CC="xlc_r -q64" \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; CXX="xlC_r -q64" \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; CXXFLAGS="-O3 -qarch=auto -qtune=auto" \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; CPPFLAGS="-I/bgp/userinternal/cin0644a/fftwlibs/include" \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; F77="xlf_r -q64" \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; FFLAGS="-O3 -qnoprefetch -qarch=auto -qtune=auto" \<br>&gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; LDFLAGS="-L/bgp/userinternal/cin0644a/fftwlibs/lib"<br>&gt; &gt; <br>&gt; &gt; But when I compile with make I get this error:<br>&gt; &gt; <br>&gt; &gt; <br>&gt; "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",&gt; line 42.10: 1506-296 (S) #include file "nbkernel010_f77_single.h" not found.<br>&gt; &gt; <br>&gt; "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",&gt; line 43.10: 1506-296 (S) #include file "nbkernel020_f77_single.h" not found.<br>&gt; &gt; <br>&gt; "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",&gt; line 44.10: 1506-296 (S) #include file "nbkernel030_f77_single.h" not found.<br>&gt; &gt; <br>&gt; "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",&gt; line 45.10: 1506-296 (S) #include file "nbkernel100_f77_single.h" not found.<br>&gt; &gt; [...]<br>&gt; &gt; <br>&gt; "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",&gt; line 114.5: 1506-045 (S) Undeclared identifier nbkernel010_f77_single.<br>&gt; &gt; <br>&gt; "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",&gt; line 115.5: 1506-045 (S) Undeclared identifier nbkernel020_f77_single.<br>&gt; &gt; <br>&gt; "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",&gt; line 116.5: 1506-045 (S) Undeclared identifier nbkernel030_f77_single.<br>&gt; &gt; <br>&gt; "../../../../../src/gmxlib/nonbonded/nb_kernel_f77_single/nb_kernel_f77_single.c",&gt; line 117.5: 1506-045 (S) Undeclared identifier nbkernel100_f77_single.<br>&gt; &gt; <br>&gt; &gt; <br>&gt; &gt; Do you have any hint about that?<br>&gt; &gt; <br>&gt; &gt; Thanks in advance!<br>&gt; &gt; <br>&gt; &gt; F.<br>&gt; &gt; <br>&gt; &gt; <br>&gt; <br>&gt; <br>&gt; -- <br>&gt; *********************************************<br>&gt; Fabio Affinito, PhD<br>&gt; CINECA<br>&gt; InterUniversity Computer Center<br>&gt; Via Magnanelli, 6/3<br>&gt; Casalecchio di Reno (Bologna) ITALY<br>&gt; +39/051/6171794 (Phone)<br>&gt; e-mail: f.affinito@cineca.it<br>&gt; -- <br>&gt; gmx-users mailing list&nbsp;&nbsp;&nbsp; gmx-users@gromacs.org<br>&gt; http://lists.gromacs.org/mailman/listinfo/gmx-users<br>&gt; Please search the archive at <br>&gt; http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>&gt; Please don't post (un)subscribe requests to the list. Use the <br>&gt; www interface or send it to gmx-users-request@gromacs.org.<br>&gt; Can't post? Read http://www.gromacs.org/Support/Mailing_Lists