So it seems to works now.
The last messages are probably because you are using -it with a
perfectly converged calculation.
Remove (temporarely) the -it flag from the runsp_lapw
and remember: -it may only be faster for surfaces and large cells.
On 5/7/19 4:30 PM, webfin...@ukr.net
Dear Prof. Blaha,
I'm using intel mpi 2019.3.199
the scalapack and blacs libs are located in the intel
compilers_and_libraries_2019.3.199 folder
OPTIONS file:
current:FOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O1
The "Permission denied
(publickey,gssapi-keyex,gssapi-with-mic,password)" comes up with
different causes in a Google search. One time, that error seemed to go
away with a user by having them ssh into the nodes and fix the ssh file
permissions following the webpage:
Not enough info. I briefly checked your wiki (I have no idea of French),
but you seem to have Intelmpi (which I would recommend).
What mpi are you loading ?
Did you load all modules also in the batch job
What scalapack ?
What blacs-library ?
Post your OPTION files from $WIENROOT
and also
Dear Prof. BlahaThank you!
The description of script for cluster is here
https://redmine.mcia.univ-bordeaux.fr/projects/cluster-curta/wiki/Slurm
(unfortunately it is in french and I'm not strong in cluster structures)
yes, the cluster uses "module" system. I'v used commands like "module load
So it seems that your cluster forbids to use ssh (even on assigned
nodes). If this is the case. you MUST use USE_REMOTE=0 and with
k-parallel mode you can use only one node (32 cores).
For mpi I do not know. There should be some "userguide" (web-site,
wicki, ...) for your cluster, where all
Dear Prof. Blaha
thank you for the explanation!
Sorry, I should put hostname in quotes. Script I used is based on that in the
WIEN-FAQ and produce .machines based on the nodes provided by the slurm:
for k-points:
#
1:n270
1:n270
1:n270
1:n270
1:n270
granularity:1
extrafine:1
for mpi:
#
A previous post said there is simple mathematics in:
Optical Properties of Solids, Mark Fox [1,2]
Some other references that might be of interest:
Solid State Physics, Part II: Optical Properties of Solids, Mildred S.
Dresselhaus, MIT Class Notes [3]
Optical Properties of Solids,
When setting USE_REMOTE=0 it means, that you do not use "ssh" in
k-parallel mode.
This has the following consequences:
What you write for "hostname" in .machines is not important, only the
number of lines counts. And it will span as many k-parallel jobs as you
have lines (1:hostname), but they
I can very much recommend the transparencies from X. Rocquefelte about
optics at the last wien2k workshop.
It explains beautifully the physics of the real and imaginary part of
epsilon (or related quantities) in relation to various "color"-phenomena.
Am 07.05.2019 um 01:50 schrieb delamora:
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