I tried to calculate the response functions with iscf = -3 and previous SCF result(WFK file).
The calculation terminated successfully, but took a lot of time (3-4 times longer than SCF cycle). I think this is a problem.
Looking the log file to survey the cause, I found below comments:
Code: Select all
--- !WARNING
src_file: mpi_setup.F90
src_line: 672
message: |
Your number of spins*k-points (=4) and bands (=400) will not distribute correctly
with the current number of processors (=144).
You will leave some empty.
YOU ARE STRONGLY ADVICED TO ACTIVATE AUTOMATIC PARALLELIZATION!
PUT "AUTOPARAL=1" IN THE INPUT FILE.
...
- nproc = 144 -> not optimal: autoparal keyword recommended in input file
In this run, however, I put "autoparal=1" in my input file.
I can't figure out what this message means...
And I tried to calculate without autoparal, set parameters with respect to parallelization using paral_kgb.
But I got the following comment again:
Code: Select all
--- !WARNING
src_file: mpi_setup.F90
src_line: 672
message: |
Your number of spins*k-points (=4) and bands (=400) will not distribute correctly
with the current number of processors (=144).
You will leave some empty.
YOU ARE STRONGLY ADVICED TO ACTIVATE AUTOMATIC PARALLELIZATION!
PUT "AUTOPARAL=1" IN THE INPUT FILE.
--- !WARNING
src_file: mpi_setup.F90
src_line: 240
message: |
For non ground state calculation, set bandpp, npfft, npband, npspinor npkpt and nphf to 1
...
So, according to error comments, I need to use autoparal...
What should I do to optimize the parallelization for RF calculation?
The attached files are what I used in this calculation.
Sincerely yours,
