1) For lapw0, you do not need to have multiple nid00027:1, you can use
nid00027:24
2) What mpi are you using? BLACS_LIBNAME:mkl_blacs_intelmpi_lp64 is for
Intel mpi (impi library), and will fail with others.
3) Do you have the right fftw (fftw_2) for fftw3?
4) If all you are changing is the WIEN_MP
Prof. Marks,
Thanks for your email. Due to the work from home option here, I am unable
to catch them personally. However, I may be sure that I can make out the
job script successfully which generates the .machines file as given below
(for a total 132 irreducible k-points). Here are the details of
If there are 96 instances, that means that aprun is your Cray version of
mpirun. In that case it is what you use when you define the parallel
options (WIEN_MPI_RUN) in WIEN2K_parallel_options (normally when you setup
the codr).
You need to work out how to generate your .machines file. This file te
Dear Prof.Marks,
The Cray admin here also doesn't know how to run the wien2k on the Cray
system. I had also run the wien2k job as you suggested after generating a
.machines file at the service nodes in the same job.
the command used here is "aprun -j 1 -n 96 wien_run.sh" . I think things
became t
N.b., you probably need something like
aprun -j 1 -n 96 Myjob.sh
Where the file Myjob.sh has something like (edited)
echo Hello Venky
export PATH=$WIENROOT:$PATH
which lapw0
cd MyDir
cp Mymachines .machines
x lapw0 -p
run_lapw -p
N.B., if you need 400 iterations something is wrong!
_
Profes
You need to recognize that aprun is a command that (probably) special to
Cray, not general Linux. Therefore you should ask advice from a more
experienced user or sysadmin on your Cray system.
>From a brief look at documentation on aprun (did you read it?), it seems
that aprun allocates resources a
Dear wien2k users,
I would like to know how to run the wien2k_21.1 on the Cray XC40 system. I
have installed wien2k successfully using the modules available at cray as
given below.
=
module swap PrgEnv-cray PrgEnv-intel/6.0.9
module unload cray-libsci
module load intel/19.0.5.281
module lo
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