<div dir="ltr">Dear Prof. Blaha Sir,<div><br></div><div> 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.</div>
<div><br></div><div>We have actually 16 cpus in our system & I have set OMP_NUM_THREADS=8 & for a single calculation we are getting up to 800% usage. However, if we start another calculation it then takes rest of the cpus and we can get all the cpus running with two simultaneous calculation divided in 16 cpus with 800% for each calculation. I have changed OMP_NUM_THREADS value starting from 8 to 16 with gradual increase, but the cpu usage remain same for all the cases. </div>
<div><br></div><div>Yes, we should look for k-parallel run for optimum use of our resources....but at the moment I don't have any expertise over that kind of installation. We will try to installed k-parallelization with the help of your suggestions and surely will try to improve calculation speed.</div>
<div><br></div><div>Thank you Sir....thank your for all your suggestions.</div><div><br></div><div>with regards,</div><div><br></div><div> </div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Apr 4, 2014 at 12:48 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The message does not say anything about the reason. You have to search for other messages with more information.<br>
<br>
My suggestion: MSR1a is MUCH more stable for an inexperienced user then min_lapw, which has problems when its "history" contains a "bad point".<br>
<br>
I suggest:<br>
<br>
cp case.inm case.inm_msr1a<br>
edit case.inm_msr1a and put MSR1a (instead of MSR1)<br>
<br>
in your optimize.job script:<br>
<br>
comment out the line min_lapw .....<br>
instead, activate again runsp -orb -fc 1 -cc 0.001<br>
and insert the following line just BEFORE the runsp line:<br>
cp case.inm_msr1a case.inm<br>
<br>
<br>
PS: from your dayfile I can see:<div class=""><br>
> lapw1 -dn -orb -c (20:18:44)<br></div>
> 1603.746u 24.052s 4:26.95 609.7%0+0k 0+382600io 0pf+0w<br>
<br>
the 600% tells me that you are using OMP_NUM_THREADS=6<br>
which is completely useless. Set it to 2 and do a<br>
k-parallel run (study the UG about parallelization) and test it on a small testcase.<br>
I suppose you installed wien2k using "shared memory" machine ?<br>
Then you basically need to create .machines file with 3 lines:<br>
1:localhost<br>
1:localhost<br>
1:localhost<br>
<br>
(and together with OMP_NUM_THREADS=2 you will use all 6 cores and your time will go down from 4:30 to 1:30 for an lapw1 step.<div class=""><br>
<br>
<br>
<br>
On 04/04/2014 05:55 AM, shamik chakrabarti wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="">
Dear Prof. Blaha Sir,<br>
<br>
Sorry to bother you again. But our calculation again<br>
get stopped after 4th iteration with the following message.<br>
<br>
stop error<br>
<br>
error: command /usr/local/WIEN2k/mini mini.def failed<br></div>
> mini(20:24:31) 0.004u 0.003s 0:00.03 0.0%0+0k 2472+48io 11pf+0w<div class=""><br>
> stop<br>
<br>
:CHARGE convergence: 0 0.0000 .0002465<br>
:ENERGY convergence: 0 0 .0000073950000000<br></div>
> mixer -orb(20:24:29) 7.820u 0.390s 0:01.65 497.5%0+0k 168+40568io<br>
1pf+0w<br>
> lcore -dn(20:24:29) 0.046u 0.003s 0:00.05 80.0%0+0k 0+656io 0pf+0w<br>
> lcore -up(20:24:29) 0.045u 0.006s 0:00.05 80.0%0+0k 0+656io 0pf+0w<br>
> lapwdm -dn -c (20:24:27) 8.644u 0.378s 0:01.64 549.3%0+0k 0+48io<br>
0pf+0w<br>
> lapwdm -up -c (20:24:25) 9.470u 0.403s 0:01.64 601.8%0+0k 0+48io<div class=""><br>
0pf+0w<br>
> lapw2 -dn -c -orb (20:23:35) 282.734u 8.097s 0:49.73 584.7%0+0k<br>
0+9816io 0pf+0w<br>
> lapw2 -up -c -orb (20:22:53) 226.301u 6.095s 0:42.32 549.1%0+0k<br>
0+9824io 0pf+0w<br></div>
1524.395u 21.656s 4:09.36 620.0%0+0k 0+385000io 0pf+0w<div><div class="h5"><br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
> lapw1 -dn -orb -c (20:18:44) _nb in zhcgst.F 640<br>
128<br></div></div>
1603.746u 24.052s 4:26.95 609.7%0+0k 0+382600io 0pf+0w<div><div class="h5"><br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
_nb in zhcgst.F 640 128<br>
> lapw1 -up -orb -c (20:14:17) _nb in zhcgst.F 640<br>
128<br></div></div>
> orb -dn (20:14:17) 0.002u 0.002s 0:00.00 0.0%0+0k 0+32io 0pf+0w<br>
> orb -up (20:14:17) 0.002u 0.000s 0:00.00 0.0%0+0k 0+32io 0pf+0w<div class=""><br>
:FORCE convergence: 1 1.0 .010 XCO .009 XCO .037 XCO .013 XCO .031 XCO<br>
.014 XCO<br></div>
> lapw0 (20:14:08) 8.316u 0.047s 0:08.36 99.8%0+0k 0+16424io 0pf+0w<div class=""><br>
<br>
cycle 4 (Thu Apr 3 20:14:08 IST 2014) (37/96 to go)<br>
<br></div>
*We have checked case.scf_mini and the forces in the structure are as<br>
given below:*<div class=""><br>
<br>
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz<br>
with/without FOR in<br>
:FOR001: 1.ATOM 16.382428 -2.026946 -1.179494<br>
16.213705 total forces<br>
:FOR002: 2.ATOM 13.581345 13.580984 0.098977<br>
0.000000 total forces<br>
:FOR003: 3.ATOM 9.631644 6.298244 7.287022<br>
0.000000 total forces<br>
:FOR004: 4.ATOM 9.227031 -1.691938 -2.752735<br>
-8.642795 total forces<br>
:FOR005: 5.ATOM 3.096054 -1.485397 2.716458<br>
0.000000 total forces<br>
:FOR006: 6.ATOM 27.808540 -10.866967 -25.597343<br>
0.000000 total forces<br>
<br>
Sir now what could be the reason for this failure. Looking forward to<br>
your reply eagerly<br>
<br>
Thanks in advance,<br>
<br>
with regards.<br>
<br>
<br>
On Thu, Apr 3, 2014 at 8:19 PM, shamik chakrabarti <<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a><br></div><div class="">
<mailto:<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>>> wrote:<br>
<br>
Dear Prof. Peter Blaha & Gavin Abo Sir,<br>
<br>
Thanks for your responses. Yes Prof. Blaha is right. It<br>
was indeed the problem. We have removed case.scf and rerun the<br>
calculation & now it is running smoothly. Thank you Sir.<br>
<br>
with regards,<br>
<br>
<br>
On Thu, Apr 3, 2014 at 7:34 PM, Peter Blaha<br></div>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>><div>
<div class="h5"><br>
wrote:<br>
<br>
You are using min_lapw ?<br>
<br>
I suggest:<br>
<br>
When the scf cycle crashes after a few steps and you restart,<br>
you have to remove case.scf before resubmission. Otherwise it<br>
attempts to start immediately the min program and generates a<br>
new structure (with non-converged forces).<br>
<br>
<br>
<br>
<br>
On 04/03/2014 02:34 PM, shamik chakrabarti wrote:<br>
<br>
Dear wien2k users,<br>
<br>
We are working on a Li based silicate materials. We<br>
are trying to<br>
do simultaneous optimization of lattice parameters and atomic<br>
coordinates. For that we are using "Option 6" in volume<br>
optimize program<br>
while edited optimized.job to perform simultaneous force<br>
minimization.<br>
The calculation was run smoothly up to 2 structures i.e,<br>
case_abc_1.0<br>
and case_abc_2.0. Then due to power failure the calculation<br>
was remain<br>
stopped for several hours.. We restarted the calculation by<br>
putting # to<br>
the two lines corresponding to 1st and 2nd structure in<br>
optimize.job...such that the calculation starts from the<br>
structure<br>
case_abc_3.0....However, while running for 3rd structure the<br>
following<br>
display came in "show dayfile" option.<br>
<br>
ERROR status in case_abc___3.0<br>
mini 00000000004035D9 Unknown<br>
Unknown Unknown<br>
libc.so.6 000000349521ECDD Unknown<br>
Unknown Unknown<br>
mini 00000000004036E6 Unknown<br>
Unknown Unknown<br>
mini 0000000000412AA6 MAIN__<br>
25 mini.f<br>
mini 000000000040C6AB haupt_<br>
593 haupt.f<br>
mini 000000000041A39F wrtscf_<br>
23 wrtscf.f<br>
mini 0000000000451F5A Unknown<br>
Unknown Unknown<br>
mini 0000000000453C1E Unknown<br>
Unknown Unknown<br>
Image PC Routine Line<br>
Source<br>
forrtl: severe (64): input conversion error, unit -5, file<br>
Internal<br>
Formatted Read<br>
3.887u 0.013s 0:03.90 99.7%0+0k 0+11912io 0pf+0w<br>
DSTART ENDS<br>
3.879u 0.008s 0:03.88 99.7%0+0k 0+11904io 0pf+0w<br>
DSTART ENDS<br>
3.879u 0.011s 0:03.89 99.7%0+0k 0+11904io 0pf+0w<br>
<br>
DSTART ENDS<br>
clmextrapol_lapw has generated a new case.clmdn<br>
0.196u 0.007s 0:00.20 95.0%0+0k 0+8032io 0pf+0w<br>
3.888u 0.015s 0:03.90 99.7%0+0k 0+13528io 0pf+0w<br>
<br>
DSTART ENDS<br>
running dstart in single mode<br>
clmextrapol_lapw has generated a new case.clmup<br>
0.196u 0.010s 0:00.20 100.0%0+0k 0+8032io 0pf+0w<br>
3.929u 0.020s 0:03.94 100.0%0+0k 0+13528io 0pf+0w<br>
<br>
DSTART ENDS<br>
running dstart in single mode<br>
clmextrapol_lapw has generated a new case.clmsum<br>
0.195u 0.004s 0:00.20 95.0%0+0k 0+8032io 0pf+0w<br>
3.923u 0.017s 0:03.94 99.7%0+0k 0+13528io 0pf+0w<br>
<br>
DSTART ENDS<br>
running dstart in single mode<br>
3.888u 0.003s 0:03.89 99.7%0+0k 0+11904io 0pf+0w<br>
DSTART ENDS<br>
3.895u 0.010s 0:03.91 99.7%0+0k 0+11904io 0pf+0w<br>
DSTART ENDS<br>
3.934u 0.010s 0:03.94 100.0%0+0k 0+11912io 0pf+0w<br>
<br>
DSTART ENDS<br>
<br>
<br>
we are using wien2k 13.1<br>
<br>
What could be the possible reasons for this error?.any<br>
response in this<br>
regard will be fruitful for us. Thanks in advance.<br>
<br>
with regards,<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br></div></div>
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<br>
<br>
--<br>
<br>
P.Blaha<br>
------------------------------<u></u>__----------------------------<u></u>--__--------------<div class=""><br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a><br></div>
<mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.<u></u>ac.at</a>> WWW:<br>
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<<a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a>><br>
------------------------------<u></u>__----------------------------<u></u>--__--------------<br>
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<br>
<br>
<br>
<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br>
<br>
<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br>
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<br>
</div></div></blockquote><div class="HOEnZb"><div class="h5">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA
</div>