[Wien] Errori in mini
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Apr 4 13:31:29 CEST 2014
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 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 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.
>
> 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.
>
> Thank you Sir....thank your for all your suggestions.
>
> with regards,
>
>
>
> On Fri, Apr 4, 2014 at 12:48 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> 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_msr1a
> edit case.inm_msr1a and put MSR1a (instead of MSR1)
>
> in your optimize.job script:
>
> comment out the line min_lapw .....
> instead, activate again runsp -orb -fc 1 -cc 0.001
> and insert the following line just BEFORE the runsp line:
> cp case.inm_msr1a case.inm
>
>
> PS: from your dayfile I can see:
>
> > lapw1 -dn -orb -c (20:18:44)
> > 1603.746u 24.052s 4:26.95 609.7%0+0k 0+382600io 0pf+0w
>
> the 600% tells me that you are using OMP_NUM_THREADS=6
> which is completely useless. Set it to 2 and do a
> k-parallel run (study the UG about parallelization) and test it on a
> small testcase.
> I suppose you installed wien2k using "shared memory" machine ?
> Then you basically need to create .machines file with 3 lines:
> 1:localhost
> 1:localhost
> 1:localhost
>
> (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.
>
>
>
>
> On 04/04/2014 05:55 AM, shamik chakrabarti wrote:
>
> 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
>
> > stop
>
> :CHARGE convergence: 0 0.0000 .0002465
> :ENERGY convergence: 0 0 .0000073950000000
> > mixer -orb(20:24:29) 7.820u 0.390s 0:01.65 497.5%0+0k
> 168+40568io
> 1pf+0w
> > lcore -dn(20:24:29) 0.046u 0.003s 0:00.05 80.0%0+0k
> 0+656io 0pf+0w
> > lcore -up(20:24:29) 0.045u 0.006s 0:00.05 80.0%0+0k
> 0+656io 0pf+0w
> > lapwdm -dn -c (20:24:27) 8.644u 0.378s 0:01.64 549.3%0+0k
> 0+48io
> 0pf+0w
> > lapwdm -up -c (20:24:25) 9.470u 0.403s 0:01.64 601.8%0+0k
> 0+48io
>
> 0pf+0w
> > lapw2 -dn -c -orb (20:23:35) 282.734u 8.097s 0:49.73
> 584.7%0+0k
> 0+9816io 0pf+0w
> > lapw2 -up -c -orb (20:22:53) 226.301u 6.095s 0:42.32
> 549.1%0+0k
> 0+9824io 0pf+0w
> 1524.395u 21.656s 4:09.36 620.0%0+0k 0+385000io 0pf+0w
>
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> > lapw1 -dn -orb -c (20:18:44) _nb in zhcgst.F 640
> 128
> 1603.746u 24.052s 4:26.95 609.7%0+0k 0+382600io 0pf+0w
>
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> _nb in zhcgst.F 640 128
> > lapw1 -up -orb -c (20:14:17) _nb in zhcgst.F 640
> 128
> > orb -dn (20:14:17) 0.002u 0.002s 0:00.00 0.0%0+0k 0+32io
> 0pf+0w
> > orb -up (20:14:17) 0.002u 0.000s 0:00.00 0.0%0+0k 0+32io
> 0pf+0w
>
> :FORCE convergence: 1 1.0 .010 XCO .009 XCO .037 XCO .013 XCO
> .031 XCO
> .014 XCO
> > lapw0 (20:14:08) 8.316u 0.047s 0:08.36 99.8%0+0k 0+16424io
> 0pf+0w
>
>
> cycle 4 (Thu Apr 3 20:14:08 IST 2014) (37/96 to go)
>
> *We have checked case.scf_mini and the forces in the structure
> are as
> given below:*
>
>
> TOTAL FORCE IN mRy/a.u. = |F| Fx Fy
> Fz
> with/without FOR in
> :FOR001: 1.ATOM 16.382428 -2.026946 -1.179494
> 16.213705 total forces
> :FOR002: 2.ATOM 13.581345 13.580984 0.098977
> 0.000000 total forces
> :FOR003: 3.ATOM 9.631644 6.298244 7.287022
> 0.000000 total forces
> :FOR004: 4.ATOM 9.227031 -1.691938 -2.752735
> -8.642795 total forces
> :FOR005: 5.ATOM 3.096054 -1.485397 2.716458
> 0.000000 total forces
> :FOR006: 6.ATOM 27.808540 -10.866967 -25.597343
> 0.000000 total forces
>
> Sir now what could be the reason for this failure. Looking
> forward to
> your reply eagerly
>
> Thanks in advance,
>
> with regards.
>
>
> On Thu, Apr 3, 2014 at 8:19 PM, shamik chakrabarti
> <shamikphy at gmail.com <mailto:shamikphy at gmail.com>
> <mailto:shamikphy at gmail.com <mailto:shamikphy at gmail.com>>> wrote:
>
> 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
> <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>
> <mailto:pblaha at theochem.__tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>>
>
> 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, shamik chakrabarti 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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>
> --
>
> P.Blaha
>
> ------------------------------____----------------------------__--__--------------
>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
> A-1060 Vienna
> Phone: +43-1-58801-165300 FAX:
> +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at
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>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
> _________________________________________________
> Wien mailing list
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>
>
> --
>
> P.Blaha
> ------------------------------__------------------------------__--------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at> WWW:
> http://info.tuwien.ac.at/__theochem/
> <http://info.tuwien.ac.at/theochem/>
> ------------------------------__------------------------------__--------------
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>
>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
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> Wien mailing list
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--
P.Blaha
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WWW:
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