[Wien] problem in kpoint parallalization

[Dr. K. C. Bhamu]

Dear Prof Peter and other expert user

I installed recent Wien2k version on a SGE resource manager system and job
file is take from FAQs as such snd running cases.

1.
In the job.out file I am getting below error message:

**************
 LAPW2 END
 SUMPARA END
 CORE  END
 CORE  END
 MIXER END
error: commlib error: got select error (No route to host)
error: executing task of job 53426 failed: failed sending task to
execd at compute-15-21: can't find connection
[priolkar_gu at k2 ZnCr2O4]$


2. In the job.err file the followng warning message I am getting very often:

compute-11-13:14.0.Received 1 out-of-context eager message(s) from stray
process PID=31840 running on host 172.16.4.58 (LID 0x94, ptype=0x1,
subop=0x22, elapsed=0.017s)  (err=49)
compute-11-13:10.0.Received 1 out-of-context eager message(s) from stray
process PID=27582 running on host 172.16.4.145 (LID 0x40, ptype=0x1,
subop=0x22, elapsed=0.028s)  (err=49)
compute-11-13:14.0.Received 1 out-of-context eager message(s) from stray
process PID=27591 running on host 172.16.4.145 (LID 0x40, ptype=0x1,
subop=0x22, elapsed=0.028s)  (err=49)

System specifications:

sge cluster (linuxifc) with many nodes with each node having 16 core and
each core has 4GB RAM (~2GB/ processor), 40 Gbps Infiniband interconnect. I
used "mpiifort" and "mpiicc"   compiler with scalapck, blas, fftd3 and
blacs library (without ELPA and LIBXC-3.0.0).


Does ", *40* Gbps Infiniband interconnect" is causing problem?

Also, How to change the following variable in the job file (for 16 core on
each node):
set jobs_per_node=4
setenv OMP_NUM_THREADS 1

Does above number depends on number of k-points ?



Any kind of solution would make my life easy and reply would be highly
appreciated.

Regards
Bhamu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170320/45ce5be9/attachment.html>