[Wien] Parallel job error
jadhikari@clarku.edu
jadhikari at clarku.edu
Fri Mar 2 17:44:32 CET 2007
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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