Dear,
After the nice FLEUR workshop last week, I compiled the fleur_MPI in the HPC, and "ctest -I 1,35" passed successfully.
These are the modules loaded:
1) intel/18.2 3) netcdf/4.6.1 5) gcc/7.3.0 7) python/3.7.6-nointel 8) fftw/3.3.8
2) intelmpi/18.2 4) hdf5/1.10.2-intelmpi 6) cmake/3.11.2
I have successfully done the non-collinear SCF calculations including SOC with "Number of MPI-tasks: 36". However, if I run the Force theorem calculations in parallel, after the first step SCF, the code stops and produce the following error message:
elementName Forcetheorem_Loop
attributeNames calculationTypeNo
attributeValues MAE 1
elementList
ERROR: xml hierarchy too deep!
On the other hand, if I run with a single core, no problems... It seems like the force theorem part does not support the MPI parallelization.
Thank you in advance for your suggestions and comments.
Best regards,
Dongzhe Li