The error is in lapw0.
This points to a problem with the fftw3 mpi-installation.
On 07/01/2016 08:56 AM, remi marchal wrote:
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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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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