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 op 4/04/2014 17:02:
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.
Looking forwards to your comments and suggestion.
With regards,
On 3 Apr 2014 18:04, "shamik chakrabarti" <shamik...@gmail.com
<mailto:shamik...@gmail.com>> wrote:
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. The calculation was run smoothly
up to 2 structures i.e, case_abc_1.0 and case_abc_2.0. Then due to
power failure the calculation was remain stopped for several
hours.. We restarted the calculation by putting # to the two lines
corresponding to 1st and 2nd structure in optimize.job...such that
the calculation starts from the structure case_abc_3.0....However,
while running for 3rd structure the following display came in
"show dayfile" option.
ERROR status in case_abc___3.0
mini 00000000004035D9 Unknown Unknown Unknown
libc.so.6 000000349521ECDD Unknown Unknown Unknown
mini 00000000004036E6 Unknown Unknown Unknown
mini 0000000000412AA6 MAIN__ 25 mini.f
mini 000000000040C6AB haupt_ 593 haupt.f
mini 000000000041A39F wrtscf_ 23 wrtscf.f
mini 0000000000451F5A Unknown Unknown Unknown
mini 0000000000453C1E Unknown Unknown Unknown
Image PC Routine Line Source
forrtl: severe (64): input conversion error, unit -5, file
Internal Formatted Read
3.887u 0.013s 0:03.90 99.7%0+0k 0+11912io 0pf+0w
DSTART ENDS
3.879u 0.008s 0:03.88 99.7%0+0k 0+11904io 0pf+0w
DSTART ENDS
3.879u 0.011s 0:03.89 99.7%0+0k 0+11904io 0pf+0w
DSTART ENDS
clmextrapol_lapw has generated a new case.clmdn
0.196u 0.007s 0:00.20 95.0%0+0k 0+8032io 0pf+0w
3.888u 0.015s 0:03.90 99.7%0+0k 0+13528io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new case.clmup
0.196u 0.010s 0:00.20 100.0%0+0k 0+8032io 0pf+0w
3.929u 0.020s 0:03.94 100.0%0+0k 0+13528io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new case.clmsum
0.195u 0.004s 0:00.20 95.0%0+0k 0+8032io 0pf+0w
3.923u 0.017s 0:03.94 99.7%0+0k 0+13528io 0pf+0w
DSTART ENDS
running dstart in single mode
3.888u 0.003s 0:03.89 99.7%0+0k 0+11904io 0pf+0w
DSTART ENDS
3.895u 0.010s 0:03.91 99.7%0+0k 0+11904io 0pf+0w
DSTART ENDS
3.934u 0.010s 0:03.94 100.0%0+0k 0+11912io 0pf+0w
DSTART ENDS
we are using wien2k 13.1
What could be the possible reasons for this error?.any response in
this regard will be fruitful for us. Thanks in advance.
with regards,
--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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