[Wien] problem with parralel execution

[remi marchal]

Dear Wien-Users,

I have compiled successfully (at least without any error during the compilation) WIEN2K_14 with openmpi-1.10, intel16 with mkl support and gcc on Linux (Debian 8). Openmpi have been compiled with ifort16.

Everything works fine in serial for the TiC example but when I move to parallel version (each Kpoint computed with 2 CPUS), the calculation crashed with the following error message:

lapw0para -up lapw0.def 

starting parallel lapw0 at vendredi 1 juillet 2016, 08:52:32 (UTC+0200)
-------- .machine0 : 2 processors
[*****:13545] *** An error occurred in MPI_Comm_rank
[*****:13545] *** reported by process [3506765825,1]
[*****:13545] *** on communicator MPI_COMM_WORLD
[*****:13545] *** MPI_ERR_COMM: invalid communicator
[*****:13545] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
[*****:13545] ***    and potentially your MPI job)
[*****:13542] 1 more process has sent help message help-mpi-errors.txt / mpi_errors_are_fatal
[*****:13542] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages

bellow is my .machines file:
lapw0:localhost localhost
1:localhost localhost
granularity:1
extrafine:1
lapw2_vector_split:1

Do you have so idea to solve this problem.

Regards

Rémi




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