[root@localhost ~]# cd Desktop [root@localhost Desktop]# cd gromacs-3.2.1 [root@localhost gromacs-3.2.1]# ./configure checking build system type... i686-pc-linux-gnu checking host system type... i686-pc-linux-gnu checking for a BSD-compatible install... /usr/bin/install -c checking whether build environment is sane... yes checking for gawk... gawk checking whether make sets $(MAKE)... yes checking for cc... cc checking for C compiler default output... a.out checking whether the C compiler works... yes checking whether we are cross compiling... no checking for suffix of executables... checking for suffix of object files... o checking whether we are using the GNU C compiler... yes checking whether cc accepts -g... yes checking for cc option to accept ANSI C... none needed checking for style of include used by make... GNU checking dependency style of cc... gcc3 checking for pthreads... yes checking how to run the C preprocessor... cc -E checking whether cc accepts -O6... yes checking whether cc accepts -malign-double... yes checking whether cc accepts -funroll-all-loops... yes checking whether cc accepts -O6 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -malign-double -funroll-all-loops... yes checking whether your compiler can handle assembly files (*.s)... yes checking whether as fully supports intel syntax SSE & 3DNow... yes checking for ld used by GCC... /usr/bin/ld checking if the linker (/usr/bin/ld) is GNU ld... yes checking for /usr/bin/ld option to reload object files... -r checking for BSD-compatible nm... /usr/bin/nm -B checking whether ln -s works... yes checking how to recognise dependant libraries... file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib ) checking for egrep... grep -E checking for ANSI C header files... yes checking for sys/types.h... yes checking for sys/stat.h... yes checking for stdlib.h... yes checking for string.h... yes checking for memory.h... yes checking for strings.h... yes checking for inttypes.h... yes checking for stdint.h... yes checking for unistd.h... yes checking dlfcn.h usability... yes checking dlfcn.h presence... yes checking for dlfcn.h... yes checking for g++... g++ checking whether we are using the GNU C++ compiler... yes checking whether g++ accepts -g... yes checking dependency style of g++... gcc3 checking how to run the C++ preprocessor... g++ -E checking the maximum length of command line arguments... 32768 checking command to parse /usr/bin/nm -B output from cc object... ok checking for objdir... .libs checking for ranlib... ranlib checking for strip... strip checking for file... /usr/bin/file checking if cc static flag works... yes checking if cc supports -fno-rtti -fno-exceptions... no checking for cc option to produce PIC... -fPIC checking if cc PIC flag -fPIC works... yes checking if cc PIC define -DPIC works... yes checking if cc supports -c -o file.o... yes checking whether the cc linker (/usr/bin/ld) supports shared libraries... yes checking how to hardcode library paths into programs... immediate checking whether stripping libraries is possible... yes checking dynamic linker characteristics... GNU/Linux ld.so checking if libtool supports shared libraries... yes checking whether to build shared libraries... no checking whether to build static libraries... yes configure: creating libtool appending configuration tag "CXX" to libtool checking whether the g++ linker (/usr/bin/ld) supports shared libraries... yes checking for g++ option to produce PIC... -fPIC checking if g++ PIC flag -fPIC works... yes checking if g++ PIC define -DPIC works... yes checking if g++ supports -c -o file.o... yes checking whether the g++ linker (/usr/bin/ld) supports shared libraries... yes checking how to hardcode library paths into programs... immediate checking whether stripping libraries is possible... yes checking dynamic linker characteristics... GNU/Linux ld.so checking whether ln -s works... yes checking for special C compiler options needed for large files... no checking for _FILE_OFFSET_BITS value needed for large files... 64 checking for _LARGE_FILES value needed for large files... no checking for _LARGEFILE_SOURCE value needed for large files... no checking for fseeko... yes checking for sqrt in -lm... yes checking for sfftw.h... no checking for fftw.h... no configure: error: Cannot find any single precision sfftw.h or fftw.h Do you have single precision FFTW installed? If you are using packages, note that you also need fftw-devel to compile GROMACS. You can find the software at www.fftw.org, and detailed instructions at www.gromacs.org. If you compiled FFTW yourself: Note that the default FFTW setup is double precision. Change the FFTW configuration to single with --enable-float. If you want MPI support, use --enable-mpi. It is a good idea to install both single & double. If your sysadm doesn't want to install it you can do it to a location in your home directory and provide the correct paths in the CPPFLAGS and LDFLAGS environment variables before running configure. That is also necessary to do if your compiler doesn't search /usr/local/include and /usr/local/lib by default. You can find information at www.gromacs.org, or in the INSTALL file. [root@localhost gromacs-3.2.1]# make Making all in src make[1]: Entering directory `/root/Desktop/gromacs-3.2.1/src' cd .. && /bin/sh /home/maniezzo/sources/gromacs-3.2.1/config/missing --run autoheader /bin/sh: /home/maniezzo/sources/gromacs-3.2.1/config/missing: No such file or directory make[1]: *** [config.h.in] Error 127 make[1]: Leaving directory `/root/Desktop/gromacs-3.2.1/src' make: *** [all-recursive] Error 1 [root@localhost gromacs-3.2.1]#