Hi Christoph, Here is the contents of /usr/local/gromacs/lib and as you can see its double precision - not sure if that makes a difference: libgmxana_d.a libgmx_d.a libgmxpreprocess_d.a libmd_d.a pkgconfig libgmxana_d.la libgmx_d.la libgmxpreprocess_d.la libmd_d.la
./build.sh failed like this: checking for GMX pkg-config files... no checking for GMXLDLIB... no configure: WARNING: Could not find GMXLDLIB environment variable, assuming you have gromacs files in defaults paths checking for GMX... no configure: setting GMX_LIBS to "-lgmx" checking for GromacsVersion in -lgmx... no configure: error: Could not link against GROMACS, please choose libraries to link against with --with-libgmx=XXX or specify it in GMX_LIBS (e.g. export GMX_LIBS="-L<gromacs-path>/lib - lgmx") or disable GROMACS support with --without-libgmx. and here is the part of csg/config.log that failed (somewhat long . . .): configure:16319: result: yes configure:16362: $PKG_CONFIG --exists --print-errors "libgromacs" Package libgromacs was not found in the pkg-config search path. Perhaps you should add the directory containing `libgromacs.pc' to the PKG_CONFIG_PATH environment variable No package 'libgromacs' found configure:16365: $? = 1 configure:16376: checking for GMX pkg-config files configure:16379: $PKG_CONFIG --exists --print-errors "lib$libgmx" Package libgmx was not found in the pkg-config search path. Perhaps you should add the directory containing `libgmx.pc' to the PKG_CONFIG_PATH environment variable No package 'libgmx' found configure:16382: $? = 1 configure:16390: result: no configure:16392: checking for GMXLDLIB configure:16395: result: no configure:16397: WARNING: Could not find GMXLDLIB environment variable, assuming you have gromacs files in defaults paths configure:16421: checking for GMX configure:16428: $PKG_CONFIG --exists --print-errors "lib$libgmx" Package libgmx was not found in the pkg-config search path. Perhaps you should add the directory containing `libgmx.pc' to the PKG_CONFIG_PATH environment variable No package 'libgmx' found configure:16431: $? = 1 configure:16444: $PKG_CONFIG --exists --print-errors "lib$libgmx" Package libgmx was not found in the pkg-config search path. Perhaps you should add the directory containing `libgmx.pc' to the PKG_CONFIG_PATH environment variable No package 'libgmx' found configure:16447: $? = 1 configure:16460: result: no No package 'libgmx' found configure:16485: setting GMX_LIBS to "-lgmx" configure:16517: checking for GromacsVersion in -lgmx configure:16537: /bin/sh ./libtool --mode=link g++ -o conftest -g - O2 conftest.cpp -lgmx >&5 libtool: link: g++ -o conftest -g -O2 conftest.cpp -lgmx /usr/lib64/gcc/x86_64-suse-linux/4.2.1/../../../../x86_64-suse-linux/ bin/ld: cannot find -lgmx collect2: ld returned 1 exit status configure:16537: $? = 1 configure: failed program was: | /* confdefs.h */ | #define PACKAGE_NAME "votca-csg" | #define PACKAGE_TARNAME "votca-csg" | #define PACKAGE_VERSION "1.1" | #define PACKAGE_STRING "votca-csg 1.1" | #define PACKAGE_BUGREPORT "[email protected]" | #define PACKAGE_URL "" | #define PACKAGE "votca-csg" | #define VERSION "1.1" | #define STDC_HEADERS 1 | #define HAVE_SYS_TYPES_H 1 | #define HAVE_SYS_STAT_H 1 | #define HAVE_STDLIB_H 1 | #define HAVE_STRING_H 1 | #define HAVE_MEMORY_H 1 | #define HAVE_STRINGS_H 1 | #define HAVE_INTTYPES_H 1 | #define HAVE_STDINT_H 1 | #define HAVE_UNISTD_H 1 | #define HAVE_DLFCN_H 1 | #define LT_OBJDIR ".libs/" | #define STDC_HEADERS 1 | #define HAVE_VOTCA_TOOLS_VERSION_H 1 | #define HAVE_VOTCA_TOOLS_APPLICATION_H 1 | #define HAVE_VOTCA_TOOLS_THREAD_H 1 | /* end confdefs.h. */ | | /* Override any GCC internal prototype to avoid an error. | Use char because int might match the return type of a GCC | builtin and then its argument prototype would still apply. */ | #ifdef __cplusplus | extern "C" | #endif | char GromacsVersion (); | int | main () | { | return GromacsVersion (); | ; | return 0; | } configure:16545: result: no configure:16557: error: Could not link against GROMACS, please choose libraries to link against with --with-libgmx=XXX or specify it in GMX_LIBS (e.g. export GMX_LIBS="-L<gromacs-path>/lib - lgmx") or disable GROMACS support with --without-libgmx. If you are using a mpi version of gromacs, make sure that CXX is something like mpic++. (e.g. export CXX="mpic++" and export GMX_LIBS="-L<gromacs-path>/lib - lgmx_mpi") In gromacs version 5.0 libgmx has been renamed to libgromacs, so GMX_LIBS should contain '-lgromacs' On Feb 25, 12:57 pm, Christoph Junghans <[email protected]> wrote: > On Feb 25, 1:30 pm, Patrick Kiley <[email protected]> wrote:> Could not link > against GROMACS, please choose libraries to link > > against with --with-libgmx=XXX > > or specify it in GMX_LIBS (e.g. export GMX_LIBS="-L<gromacs-path>/lib - > > lgmx") > > or disable GROMACS support with --without-libgmx. > > > I set GMX_LIBS like this: > > export GMX_LIBS="-L/usr/local/gromacs/lib/ -lgmx" > > > but still get this error. Does anyone know how to fix this problem? > > Do you have the libgmx.a or libgmx.so in your /usr/local/gromacs/ > lib/ ? > > Try to find the part in csg/config.log, where the error happens and > post it here. > > Cheers, > > Christoph -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
