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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