Dear Michael,
Thank you for your reply. Yes we are going to try for maximizing
performance of our system.
Thanks once again,
With regards,
On 4 Apr 2014 20:38, "Michael Sluydts" wrote:
> Hello,
>
> Due to lack of information on what you are simulating and with which
> settings I think you wi
Hello,
Due to lack of information on what you are simulating and with which
settings I think you will find more useful to perform the tests yourself
where you vary the amount of CPUs used, that way you can see the actual
difference.
Kind regards,
Michael Sluydts
shamik chakrabarti schreef
Dear Prof. Blaha Sir,
To continue from your last suggestions we have noticed the timing of a
single iteration. It is 10 minutes for 16 atoms/unit cell calculation.
Sir, do you think that this speed is ok considering our system having 16
cpus?.. Yes of course for we have to go for k-parallization.
Of course it is using 600 or 800% of the cpu, BUT it does not run faster
at all !!!
Compare the timings in case.dayfile. You really can see at what time a
step starts and how long it really took.
On 04/04/2014 11:23 AM, shamik chakrabarti wrote:
Dear Prof. Blaha Sir,
Thank you for
Dear Prof. Blaha Sir,
Thank you for your response. We have started the calculation by
following your suggestions. But as we are using MSR1a instead of
min_lapw...it may now take more time than earlier.
We have actually 16 cpus in our system & I have set OMP_NUM_THREADS=8 & for
a single ca
The message does not say anything about the reason. You have to search
for other messages with more information.
My suggestion: MSR1a is MUCH more stable for an inexperienced user then
min_lapw, which has problems when its "history" contains a "bad point".
I suggest:
cp case.inm case.inm_ms
Dear Prof. Blaha Sir,
Sorry to bother you again. But our calculation again get
stopped after 4th iteration with the following message.
stop error
error: command /usr/local/WIEN2k/mini mini.def failed
> mini (20:24:31) 0.004u 0.003s 0:00.03 0.0% 0+0k 2472+48io 11pf+0w
>
Dear Prof. Peter Blaha & Gavin Abo Sir,
Thanks for your responses. Yes Prof. Blaha is right. It was
indeed the problem. We have removed case.scf and rerun the calculation &
now it is running smoothly. Thank you Sir.
with regards,
On Thu, Apr 3, 2014 at 7:34 PM, Peter Blaha wrote:
>
You are using min_lapw ?
I suggest:
When the scf cycle crashes after a few steps and you restart, you have
to remove case.scf before resubmission. Otherwise it attempts to start
immediately the min program and generates a new structure (with
non-converged forces).
On 04/03/2014 02:34 PM,
Dear wien2k users,
We are working on a Li based silicate materials. We are trying to do
simultaneous optimization of lattice parameters and atomic coordinates. For
that we are using "Option 6" in volume optimize program while edited
optimized.job to perform simultaneous force minimization. T
10 matches
Mail list logo
