The ABINIT Users Mailing List ( CLOSED )

[<sam.vinko@physics.ox.ac.uk>]

Hello,

I'm having an interesting MPI problem which is proving quite annoying - I
cannot get parallelism to work with PAW potentials. I've compiled abinip with
openMPI/gcc/gfortran and am running a couple of tests on a Xeon Mac Pro with 8
cores.

The abinip executable works and runs all mp test cases without problems.

I took example in file tparal_1.in and put in a potential for aluminium
(instead of lead, changing only Z in the input file). If I use the HGH
potential everything works fine but if I use the given PAW potential the code
crashes during calculation with the message:

--------------------------------------------------------------------------
mpirun has exited due to process rank 1 with PID 6022 on
node dhcp19-117.physics.ox.ac.uk exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------

If I run the exact same command with abinip but specifiying only 1 thread (-np
1), then the calculation terminates with success.

Any ideas what this could be due to?

Thanks,
Sam Vinko