Troubleshooting

XXX todo!

gpaw info

If tests pass, and the parallel version is built, test the parallel code:

$ mpiexec -np 2 gpaw-python -c "import gpaw.mpi as mpi; print(mpi.rank)"
1
0

Note

Many MPI versions have their own -c option which may invalidate python command line options. In this case test the parallel code as in the example below.

Try also:

$ ase build H -V 2 | gpaw -P 2 run -p mode=pw

This will perform a calculation for a single spin-polarized hydrogen atom parallelized with spin up on one processor and spin down on the other.

If you enabled ScaLAPACK, do:

$ mpirun -np 2 gpaw-python ~/gpaw/test/CH4.py --sl_default=1,2,2

This will enable ScaLAPACK’s diagonalization on a 1x2 BLACS grid with the block size of 2.