Peter beat me to the response -- please do as he says and move stepwise
forward, posting single steps if they fail.
On Thu, May 6, 2021 at 10:38 AM Peter Blaha
wrote:
> Once the blacs problem has been fixed, the next step is to run lapw0 in
> sequential and parallel mode.
>
> Add:
>
> x lapw0
Once the blacs problem has been fixed, the next step is to run lapw0 in
sequential and parallel mode.
Add:
x lapw0 and check the case.output0 and case.scf0 files (copy them to
a different name) as well as the message from the queuing system.
add: mpirun -np 4 $WIENROOT/lapw0_mpi
One thing is clear:
lapw1_mpi cannot work.
You are linking with-lmkl_blacs_intelmpi_lp64
but you are using openmpi.
You need to link with the blacs library for openmpi.
It is mentioned in the usersguide.
Am 06.05.2021 um 15:09 schrieb leila mollabashi:
Dear all wien2k users,
>I
Dear all wien2k users,
>I suggest that you focus on the PATH first, using
I followed your suggestion. The script and results are in the
https://files.fm/u/m2qak574g. The compile.msg_lapw0 and compile.msg_lapw0
are in the https://files.fm/u/pvdn52zpw .
Sincerely yours,
Leila
On Wed, May 5,
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