Dear Prof. Paolo,
I appreciate the effort of the entire QE team especially Dr. Guido and I
am not complaining anything but just reporting what I found.
Regards,
Rolly
On 08/13/2016 02:34 PM, Paolo Giannozzi wrote:
This is easy to fix, but please take note that I do not appreciate
your attitude to take anything for granted. Every single line of code
requires time and effort.
Paolo
Il 13/ago/2016 07:14 AM, "Rolly Ng" <roll...@gmail.com
<mailto:roll...@gmail.com>> ha scritto:
Dear Guido,
Oh, I just realize that the option kresolveddos=.false. is not
available for v5.3.0 so this is not a bug :).
Anyway, the input commend does matter.
For molecularpdos.x, the input commend differs from pw.x, dos.x
and projwfc.x.
It DOES NOT work with: molecularpdos.x -inp file.in
<http://file.in> |tee file.out,
but it DOES work with: molecularpdos.x <file.in <http://file.in>>
file.out
What a surprise and I was taken for granted a consistent input
commend for all QE executables.
Hope it may help someone.
Regards,
Rolly
On 08/12/2016 08:46 PM, Guido Fratesi wrote:
Can you send me the results you get by running /the example/ up
to the point where it hangs?
Have you tried running on a different PC?
Have you tried running it on top of the files I sent you?
GF
On 12/08/2016 14:42, Rolly Ng wrote:
Dear Guido,
I am using QE ver 5.3.0 and I am running it on an OpenSUSE 13.2
server.
I also have Intel Parallel Studio 2015 installed so I configure
my QE as,
./configure CC=icc CXX=icpc F90=ifort F77=ifort MPIF90=mpiifort
--with-scalapack=intel
Then, I simply make all to obtain the executables. Please take a
look at my bin files as attached.
I can run pw.x, dos.x and projwfc.x with 24 threads, no problem
so far.
These are how I run QE,
mpirun -np 24 ./pw.x -inp ~/rolly/Graphene/G_scf.in |tee
~/rolly/Graphene/G_scf.out
mpirun -np 24 ./dos.x -inp ~/rolly/Graphene/G_dos.in |tee
~/rolly/Graphene/G_dos.out
mpirun -np 24 ./projwfc.x -inp ~/rolly/Graphene/G_pdos.in |tee
~/rolly/Graphene/G_pdos.out
But, once I do the same for molecularpdos.x, it keeps all
threads occupied but no output was produced.
The .out file seems frozen with either 24 threads or 1 thread as
attached.
Any idea of what is going out?
Thank you,
Rolly
On 08/12/2016 04:14 PM, Guido Fratesi wrote:
Dear Rolly,
I attach the results of MolDos example on my PC (it runs in few
seconds).
You can try rerun molecularpdos.x on top of .xml files therein.
Can you send me the results you get by running the example up
to the point where it hangs?
Which version are you using?
Have you tried running on a different machine? Molecularpdos.x
is by itself a small code, and the atomic_proj.xml files are
ascii files, so you can in any case export them to other
computers and even the laptop may be fine for analysis.
Best,
Guido
PS just to let you know I'll be unavailable next week, so
please expect some possible delay in my answers.
--
17th Workshop on Dynamical Phenomena at Surfaces
19-21 Sept. 2016 <http://wdps17.fisica.unimi.it>
Guido Fratesi
Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy
Phone: +39 02 503 17348
email:guido.frat...@unimi.it <mailto:guido.frat...@unimi.it>
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<https://sites.google.com/site/guidofratesi/>
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Tel:+852 3442 4000 <tel:%2B852%203442%204000>
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-- 17th Workshop on Dynamical Phenomena at Surfaces 19-21 Sept.
2016 <http://wdps17.fisica.unimi.it>
Guido Fratesi
Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy
Phone: +39 02 503 17348
email:guido.frat...@unimi.it <mailto:guido.frat...@unimi.it>
web:https://sites.google.com/site/guidofratesi/
<https://sites.google.com/site/guidofratesi/>
--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel:+852 3442 4000 <tel:%2B852%203442%204000>
Fax:+852 3442 0538 <tel:%2B852%203442%200538>
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