[Wien] Parallel job error
Laurence Marks
L-marks at northwestern.edu
Fri Mar 2 17:51:09 CET 2007
It is 99.99% certain that this has nothing to do with Wien2k or
compilation options. It sounds like the jobs are not being
appropriately dispatched to the different processors. If they are on
different machines, that means that something is failing in terms of
your nfs/ssh communications and it might be as simple as a incorrect
nfs setup or the nfs bug (search the mailing list). In this case do a
simple ssh to the other node and see if it is running via top, also
look in :log, case.dayfile and/or turn on debuggin in lapw1para so you
can find out what is going on, look also in the case.output1_?? files
If it is running many points on a single, multiprocessor machine it
might be something similar -- is your ssh/rsh or whatever working
right? Use top and ps.
On 3/2/07, jadhikari at clarku.edu <jadhikari at clarku.edu> wrote:
> Dear Wien users,
>
> The calculation (with the input file below) runs to convergence with 1 k
> point and 1 processor. It takes about 18 hours for 18 cycles.
>
> Then with higher number of k points with multiple processor it always
> fails. It gets stuck after LAPW1 END in the first cycle. Following is the
> part of dayfile-
>
> [1] - Done ( cd $PWD; $t $exe ${def}_$loop.def; rm
> -f .lock_$lockfile[$p] ) >> ...
>
> Then it seems to be static and not moving forward.
>
> This calculation involving NaNbO3 has never converged in a parallel mode
> but I could manage with other systems like TiO2 and NbO2. Regarding
> static and floating as previously mentioned in board for compiler
> options/flags, it seems this is not an issue in our case.
>
> Is there any other parameter that has to be set after switching to
> different space groups or system with different number of atoms? I guess
> this is not the cause. Why is this system different from NbO2 which runs
> fine in a parallel mode? There is something with parallel option in the
> present case that we are missing.
>
> Any help regarding fixing of this error will be highly appreciated.
>
> Have a happy lunar eclipse.
> Subin
>
>
> case.in1
> __________________________________________________________
> WFFIL (WFPRI, SUPWF)
> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> .05320 5 0 global e-param with N other choices, napw
> 0 0.140 0.000 CONT 1
> 0 -3.248 0.002 CONT 1
> 1 0.238 0.000 CONT 1
> 1 -1.189 0.000 CONT 1
> 2 0.215 0.000 CONT 1
> .05320 5 0 global e-param with N other choices, napw
> 0 0.111 0.000 CONT 1
> 0 -3.265 0.002 CONT 1
> 1 0.204 0.000 CONT 1
> 1 -1.206 0.000 CONT 1
> 2 0.195 0.000 CONT 1
> .05320 6 0 global e-param with N other choices, napw
> 0 0.054 0.000 CONT 1
> 0 -3.611 0.002 CONT 1
> 1 0.225 0.000 CONT 1
> 1 -1.858 0.000 CONT 1
> 2 0.096 0.000 CONT 1
> 2 -0.867 0.000 CONT 1
> .05320 3 0 global e-param with N other choices, napw
> 0 0.184 0.000 CONT 1
> 0 -0.851 0.000 CONT 1
> 1 0.201 0.000 CONT 1
> .05320 3 0 global e-param with N other choices, napw
> 0 0.187 0.000 CONT 1
> 0 -0.870 0.000 CONT 1
> 1 0.184 0.000 CONT 1
> .05320 3 0 global e-param with N other choices, napw
> 0 0.201 0.000 CONT 1
> 0 -0.884 0.000 CONT 1
> 1 0.167 0.000 CONT 1
> .05320 3 0 global e-param with N other choices, napw
> 0 0.204 0.000 CONT 1
> 0 -0.815 0.000 CONT 1
> 1 0.234 0.000 CONT 1
> K-VECTORS FROM UNIT:4 -10.0 2.0 emin/emax window
> _______________________________________________________________
> Case.struct
>
> Sodium Niobate
> P LATTICE,NONEQUIV.ATOMS: 757_Pbcm
> MODE OF CALC=RELA unit=bohr
> 10.404800 10.518200 29.328600 90.000000 90.000000 90.000000
> ATOM -1: X=0.24300000 Y=0.75000000 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -1: X=0.75700000 Y=0.25000000 Z=0.00000000
> -1: X=0.24300000 Y=0.75000000 Z=0.50000000
> -1: X=0.75700000 Y=0.25000000 Z=0.50000000
> Na1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -2: X=0.23900000 Y=0.78200000 Z=0.25000000
> MULT= 4 ISPLIT= 8
> -2: X=0.76100000 Y=0.21800000 Z=0.75000000
> -2: X=0.76100000 Y=0.28200000 Z=0.25000000
> -2: X=0.23900000 Y=0.71800000 Z=0.75000000
> Na2 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.25660000 Y=0.27220000 Z=0.12620000
> MULT= 8 ISPLIT= 8
> -3: X=0.74340000 Y=0.72780000 Z=0.87380000
> -3: X=0.25660000 Y=0.27220000 Z=0.37380000
> -3: X=0.74340000 Y=0.72780000 Z=0.62620000
> -3: X=0.74340000 Y=0.77220000 Z=0.12620000
> -3: X=0.25660000 Y=0.22780000 Z=0.87380000
> -3: X=0.74340000 Y=0.77220000 Z=0.37380000
> -3: X=0.25660000 Y=0.22780000 Z=0.62620000
> Nb NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 41.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.30400000 Y=0.25000000 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -4: X=0.69600000 Y=0.75000000 Z=0.00000000
> -4: X=0.30400000 Y=0.25000000 Z=0.50000000
> -4: X=0.69600000 Y=0.75000000 Z=0.50000000
> O 1 NPT= 781 R0=0.00010000 RMT= 1.4000 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -5: X=0.19100000 Y=0.23300000 Z=0.25000000
> MULT= 4 ISPLIT= 8
> -5: X=0.80900000 Y=0.76700000 Z=0.75000000
> -5: X=0.80900000 Y=0.73300000 Z=0.25000000
> -5: X=0.19100000 Y=0.26700000 Z=0.75000000
> O 2 NPT= 781 R0=0.00010000 RMT= 1.4000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.53600000 Y=0.03200000 Z=0.14000000
> MULT= 8 ISPLIT= 8
> -6: X=0.46400000 Y=0.96800000 Z=0.86000000
> -6: X=0.53600000 Y=0.03200000 Z=0.36000000
> -6: X=0.46400000 Y=0.96800000 Z=0.64000000
> -6: X=0.46400000 Y=0.53200000 Z=0.14000000
> -6: X=0.53600000 Y=0.46800000 Z=0.86000000
> -6: X=0.46400000 Y=0.53200000 Z=0.36000000
> -6: X=0.53600000 Y=0.46800000 Z=0.64000000
> O 3 NPT= 781 R0=0.00010000 RMT= 1.4000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.96600000 Y=0.46700000 Z=0.11000000
> MULT= 8 ISPLIT= 8
> -7: X=0.03400000 Y=0.53300000 Z=0.89000000
> -7: X=0.96600000 Y=0.46700000 Z=0.39000000
> -7: X=0.03400000 Y=0.53300000 Z=0.61000000
> -7: X=0.03400000 Y=0.96700000 Z=0.11000000
> -7: X=0.96600000 Y=0.03300000 Z=0.89000000
> -7: X=0.03400000 Y=0.96700000 Z=0.39000000
> -7: X=0.96600000 Y=0.03300000 Z=0.61000000
> O 4 NPT= 781 R0=0.00010000 RMT= 1.4000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 1
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 3
> -1 0 0 0.00000000
> 0 1 0 0.50000000
> 0 0-1 0.50000000
> 4
> -1 0 0 0.00000000
> 0 1 0 0.50000000
> 0 0 1 0.00000000
> 5
> 1 0 0 0.00000000
> 0-1 0 0.50000000
> 0 0-1 0.00000000
> 6
> 1 0 0 0.00000000
> 0-1 0 0.50000000
> 0 0 1 0.50000000
> 7
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.50000000
> 8
> ___________________________________________________________
>
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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>
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
EMM2007 http://ns.crys.ras.ru/EMMM07/
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