[gmx-users] a installation problem of gromacs4.5.4 using mpi

[mircial at sjtu.edu.cn]

Dear All:

I encountered a problem when installing gromacs4.5.4 by using mpi. When 

I finished the installation successfully, I submit a job by assigning 8 processes. However, the job was not run by 8 processes, by generate 8 same jobs each use only 1 process (I have encountered the same problem before, but it is solved by using the same mpirun path during the installation and the simulation. However, this time i am sure the path of mpirun assigned during the installation is the same of that assigned in the simulation command and this problem occures again.). The followings are the commonds used in my installation:

########################install fftw#######
./configure --prefix=my_path --enable-thread --disable-float --enable-shared
make 
make install

#######################install gromacs#####

export CPPFLAGS=-I/my_path/
export LDFFLAGS=-L/my_path/

./configure --prefix=my_path --enable-shared --disable-float --enable-mpi=the_path_of_mpirun
make
make install
###########################################

then I used the following command to do the simulations

/the_path_of_mpirun/mpirun -np 8 mdrun -s myfile.tpr

I am sure the path of mpirun assigned during the installation is the same of that assigned in the simulation command.

Could anyone tell me how to solve this problem?

Thanks in advance!!

R-X Gu