Dear Anupriya Nyayban
When I try to relax a system, I first run scf calculations with different k
mesh, ecutwfc and ecutrho. Generally, total energy of the system seldom varys
(I suppose the calculation is convergent) with somewhat dense k meshes, and
relatively large ecutwfc and ecutrho.
Dear AllI'm doning NEB for dissociation reaction of SO2 to SO +O. But it is not
converging for more than a week, and the path length is increasing. Please tell
me what is wrong in my input file:
below is the input & output files:
Input file:
BEGINBEGIN_PATH_INPUT restart_mode = 'restart'
Dear Sitangshu,
Libcuda.so should be in this directory:
/usr/local/cuda/lib64/stubs/
Can you check that this directory exists on your system and contains libcuda.so
? Alternatively you might have it there:
/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda/lib64/stubs/
Then you can use the LIBS
Dear Louis, many thanks for your help, I am attaching the log file...
Regards
Sitangshu
On Tue, Oct 20, 2020 at 8:33 PM Sitangshu Bhattacharya <
sitang...@iiita.ac.in> wrote:
> Hi Peirto, I tried to run the QE config file after installing the pgi
> compiler (20.9). It seems that pgifortran
Dear Sitangshu,
I believe it should be
--with-cuda=/usr/local/cuda/
Instead of
--with-cuda=/usr/local/cuda/bin
In any case the “config.log” file should provide more details about the test
that failed. Feel free to attach it and I can look at the error for you.
Thanks,
Louis
From: users On
Hi Peirto, I tried to run the QE config file after installing the pgi
compiler (20.9). It seems that pgifortran issue is now solved, but stuck
with libcuda:
Please let me know...
Thanks,
Sitangshu
[root@agni q-e-gpu-qe-gpu-6.6a2]# ./configure CC=pgcc F77=pgf90
FC=pgf90 F90=pgf90 MPIF90=mpif90
Hi
no it shouldn't take that long.
According to the output you should be running on 5120 processors,
that would indeed be a terrific workstation :-).
the openmp version of the code is a little bit tricky, if the number of
available threads is not specified it tries to as many as it
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
