Hello gmx-users,<br> I am trying to install a MPI version of Gromacs that I come across some problems as follows:<br>[celeste@celeste gromacs-4.0.7]$ sudo ./configure --prefix=/home/programmes/gromacs --disable-float --enable-mpi<br>
checking build system type... i686-pc-linux-gnu<br>checking host system type... i686-pc-linux-gnu<br>checking for a BSD-compatible install... /usr/bin/install -c<br>checking whether build environment is sane... yes<br>checking for a thread-safe mkdir -p... /bin/mkdir -p<br>
checking for gawk... gawk<br>checking whether make sets $(MAKE)... yes<br>checking how to create a ustar tar archive... gnutar<br>checking for cc... cc<br>checking for C compiler default output file name... a.out<br>checking whether the C compiler works... yes<br>
checking whether we are cross compiling... no<br>checking for suffix of executables... <br>checking for suffix of object files... o<br>checking whether we are using the GNU C compiler... yes<br>checking whether cc accepts -g... yes<br>
checking for cc option to accept ISO C89... none needed<br>checking for style of include used by make... GNU<br>checking dependency style of cc... gcc3<br>checking dependency style of cc... gcc3<br>checking for mpxlc... no<br>
checking for mpicc... no<br>checking for mpcc... no<br>checking for hcc... no<br>checking whether the MPI cc command works... configure: error: Cannot compile and link MPI code with cc<br><br> I have installed MPICH2 in my PC and export the PATH where the mpicc is.Yet,as a matter of fact,the prompts above indicates that there isn't an mpicc in my PC.Could anybody tell me what the hell the problem is. How can I fix it?<br>
<br> Another question, I am use a PC with dual-CPU, is it neccissary to install an MPI version? Will the difference between a gmx with or without a MPI in such a system be big enough to save our CPU time when implement a molecular dynamics? My system may contains about 10000 or more atoms. <br>
Thanks in advance.<br> celeste<br> 2010-03-29<br>