Dear Pietro and Marcelo Albuquerque,
I followed your instructions and the job has done greatly. However. there
is something weird in the output file. When I set OMP_NUM_THREADS=64 and ran
mpirun -np 2 ...
in the output, the first lines were printed out twice.
Meanwhile, when I set OMP_NUM_THREADS=
Dear colleagues,
I ran a pp.x job in a workstation using 40 processors to get the potential
of a surface slab a month ago. Despite that all the processors are running
at 100%, the output file stops at these lines, and nothing has changed
during this month.
Writing data to file LaO_9layer_15vac.p
Dear Pietro,
Thank you for your recommendation. I tried to upgrade to QE ver 6.6. It
seemed to work fine.
Regards,
--
*Huynh Thanh-Nam*
Department of Materials Science and Engineering, Chungnam National
University
Yuseong-gu, Daejeon 34134, Korea
Tel: (+82) 010 5719 1521
Dear Pietro,
Thank you for your answer. I tried to specify nx, ny and nz values;
however, it did not work, even for single-core or multiple-core
calculations.
Do you have other recommendations?
Best,
Thanh-Nam
--
*Huynh Thanh-Nam*
Department of Materials Science and Engineering, Chungnam
0
O 0.2206290 0.2743370 0.3824120 0 0 0
K_POINTS {automatic}
6 6 1 0 0 0
And this is the pp.x input file:
&INPUTPP
outdir='.',
prefix='LVO_slab_opt',
plot_num=11,
filplot='LaO_9layer_15vac.pot',
/
&PLOT
iflag=3,
output_f
Dear colleagues,
I ran into a problem when trying to run pp.x for my surface slab. The
program stopped after a few seconds and error lines appeared, indicating
two errors, namely: free() invalid memory, and munmap_chunk() invalid
pointer.
I did some research and realized that it was the problem
