seq & paral run of abinit (6.0.x)

[mmikami]

Dear all,

When I tried to run abinit as sequential like this:
~/abinit-6.0.2/src/98_main/abinit < input.files >& output.log
I got an error message:
isfile : ERROR -
Checks for existence of file input.in
but INQUIRE finds file does not exist. Action : check file name and re-run.

But, when I run abinit as parallel with the same input (in the same directory):
/usr/local/mpich-intel91/bin/mpirun -np 1 -machinefile "blah-blah-blah" ~/abinit-6.0.2/src/98_main/abinit < input.files >& output.log
I got no errors... seemed successful.

Did I forget to configure anything ??
It might be related to the error that I reported before ? (viewtopic.php?f=18&t=61)

Regards,
Masayoshi

[pouillon]

If you configured Abinit with --enable-mpi, running in serial mode may produce unexpected results, which depend on the MPI implementation you use.

If you want to be able to run both serial and parallel versions, the best is likely to build Abinit twice, once with --enable-mpi and the other with --disable-mpi. To easily differentiate the binaries, you may of course use the --program-suffix option of configure, which will change the names of the executables when you run "make install".

E.g.:

Code: Select all

mkdir tmp-serial && cd tmp-serial && ../configure --disable-mpi --program-suffix="-serial" --prefix="$HOME/hpc" && make && cd src/98_main && make install
mkdir tmp-mpi && cd tmp-mpi && ../configure --enable-mpi --with-mpi-prefix=/usr/local/openmpi --program-suffix="-mpi" --prefix="$HOME/hpc" && make && cd src/98_main && make install

will put all binaries in $HOME/hpc/bin/ without overwriting the files.

[mmikami]

Merci beaucoup! It has been solved.