[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
>         <mailto:blaha at theochem.tuwien.ac.at>
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>
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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
>
>
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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
>
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-- 

                                       P.Blaha
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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    WWW: 
http://info.tuwien.ac.at/theochem/
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