Sir,
No...we have not checked running time with values of OMP_NUM_THREAD
=1,2,4...*is it that we should set it to 4 as we are using quad core or we
have to check for which value it will give us the highest speed?*..
with best regards,
Shamik Chakrabarti
On Mon, Jun 6, 2011 at 1:26 PM
Dear Dr. Peter Blaha Sir,
We are using a version with MSEC1 in case.inm
Sir it was experimentally verified that it is an insulator (conductivity in
the range of 10^ -7 in room temperature).
Each iteration is taking 1hr. 50 mins and it has crossed already more than
60 iterations (considering time
> Sir we have set OMP_NUM_THREAD = 8 and it using all the 8 processors as can
> also been seen from CPU_MONITOR
OMP_NUM_THREAD = 8 does NOT give any speed up !! Did you check your running
time with values of OMP_NUM_THREAD =1,2,4
and a k-parallelization !
--
Are you using a recent version with MSEC1 in case.inm or an older one ?
As was mentioned several times gefore: changing the mixing parameter will most
likely
NOT help with the new methods.
Using TEMP instead of TETRA may help convergence (but a too large value is
dangerous).
Do you have a meta
Dear wien2k users,
We are running a SCF calculation for a *56
inequivalent atoms* unit cell. We have included spin polarization and self
interaction correction (GGA+U) in this calculation. The calculation has been
run for one week now without any errors. We are using a syste
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