Thank you everybody for your answers.
For the .machines file, we already have a script and it is well generated.
We will try to verify again the links and test another version of the
fftw3-library. I will keep you informed if the problem is solved.
Best regards,
Rémi Arras
Le 22/10/2014 14:22
Usually the "crucial" point for lapw0 is the fftw3-library.
I noticed you have fftw-3.3.4, which I never tested. Since fftw is
incompatible between fftw2 and 3, maybe they have done something again ...
Besides that, I assume you have installed fftw using the same ifor and
mpi versions ...
It is often hard to know exactly what issues are with mpi. Most often it is
due to incorrect combinations of scalapack/blacs in the linking options.
The first think to check is your linking options with
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/.
What you have does not
Perhaps an important note: the python script is for a Torque PBS queuing
system (based on $PBS_NODEFILE)
Rémi Arras schreef op 22/10/2014 13:29:
Dear Pr. Blaha, Dear Wien2k users,
We tried to install the last version of Wien2k (14.1) on a
supercomputer and we are facing some troubles with the
Hello Rémi,
While I'm not sure this is the (only) problem, in our setup we also give
mpirun the machines file:
setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
which I generate based on a 1 k-point per node setup with the following
python script:
/wienhybrid
#!/usr/bin/env
5 matches
Mail list logo
