Allocate error 494: Allocation of Array with extent of 83928000 failed

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baolkvn

Allocate error 494: Allocation of Array with extent of 83928000 failed

#1 Post by baolkvn » Tue May 20, 2008 9:31 am

Dear vaspmaster and all VASP users,

Please help me with this error.

My project has 3 steps. This error occured in the step 2.
I use a POTCAR file and a job.sh file to run 3 steps automatically:

Here is my job.sh file:
#! /bin/bash
BIN=vasp
cat >INCAR <<!
SYSTEM = ZnO Wurtzite
ISTART = 0
ICHARG = 2
ISMEAR = 0
ENCUT = 400
SIGMA = 0.1
LREAL = .FALSE
!
cat >KPOINTS <<!
Automesh
0
Monk Pack
7 7 3
0 0 0
!
$BIN
cp ~/VASP/Work/* ~/VASP/supercell/step1/
echo "step 1 completed"

cat >INCAR <<!
SYSTEM = ZnO Wurtzite
ICHARG = 11
ISMEAR = -5
ENCUT = 400
LORBIT = 11
LREAL = .FALSE
NBANDS = 200
!
cat >KPOINTS <<!
Auto mesh
0
Monkhorst Pack
15 15 7
0 0 0
!
$BIN
cp ~/VASP/Work/* ~/VASP/supercell/step2/
echo "step 2 complete"

cat >INCAR <<!
SYSTEM = ZnO Wurtzite
ICHARG = 11
ISMEAR = 0
ENCUT = 400
SIGMA = 0.1
LORBIT = 11
LREAL = .FALSE
NBANDS = 200
!
cat >KPOINTS <<!
kpoints for bandstructure L-G-M-H-K-A-L
20
line
reciprocal
0.18750 0.12500 0.80100 1
0.00000 0.00000 0.00000 1

0.00000 0.00000 0.00000 1
0.18750 0.12500 0.00000 1

0.18750 0.12500 0.00000 1
0.25000 0.00000 0.80100 1

0.25000 0.00000 0.80100 1
0.25000 0.00000 0.00000 1

0.25000 0.00000 0.00000 1
0.00000 0.00000 0.80100 1

0.00000 0.00000 0.80100 1
0.18750 0.12500 0.80100 1
!
$BIN
cp ~/VASP/Work/* ~/VASP/supercell/step3/
echo "step 3 completed"


After running the job.sh file, this is appeared on the sreen (of SSH Client):
[nodek53:/VASP/Work] sh job.sh
vasp.4.6.20 12Dec03 complex
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.277581490103E+03 0.27758E+03 -0.20370E+04 1872 0.116E+03
DAV: 2 0.835197061916E+01 -0.26923E+03 -0.26753E+03 2388 0.278E+02
DAV: 3 -0.657160148595E+01 -0.14924E+02 -0.13793E+02 1856 0.705E+01
DAV: 4 -0.773865030910E+01 -0.11670E+01 -0.11351E+01 3075 0.931E+00
DAV: 5 -0.791170844917E+01 -0.17306E+00 -0.14522E+00 2101 0.488E+00 0.307E+00
DAV: 6 -0.779995967341E+01 0.11175E+00 -0.33062E+00 1881 0.927E+00 0.230E+00
DAV: 7 -0.778651749522E+01 0.13442E-01 -0.90350E-01 2329 0.348E+00 0.573E-01
DAV: 8 -0.782125084747E+01 -0.34733E-01 -0.32358E-01 2734 0.112E+00 0.243E-01
DAV: 9 -0.782802439934E+01 -0.67736E-02 -0.67360E-02 2127 0.491E-01 0.516E-02
DAV: 10 -0.783054563440E+01 -0.25212E-02 -0.24152E-02 1867 0.288E-01 0.194E-02
DAV: 11 -0.783162271492E+01 -0.10771E-02 -0.10676E-02 1804 0.115E-01 0.609E-03
DAV: 12 -0.783205467161E+01 -0.43196E-03 -0.43032E-03 1556 0.105E-01 0.215E-03
DAV: 13 -0.783235532914E+01 -0.30066E-03 -0.29626E-03 1595 0.401E-02 0.287E-03
DAV: 14 -0.783251801311E+01 -0.16268E-03 -0.16095E-03 1423 0.422E-02 0.316E-03
DAV: 15 -0.783259428111E+01 -0.76268E-04 -0.75799E-04 1345 0.218E-02

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file 'INCAR' to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended that one |
| include a few unoccupied bands to accellerate the convergence of |
| molecular dynamics runs (even for insulators or semiconductors) |
| Because the presence of unoccupied bands improves wavefunction |
| prediction, and helps to suppress 'band-crossings.' |
| |
-----------------------------------------------------------------------------

1 F= -.78325943E+01 E0= -.77015652E+01 d E =-.262058E+00
writing wavefunctions
step 1 completed
vasp.4.6.20 12Dec03 complex
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
nup: number of bands has changed, file: 29 present: 200
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected


Allocate error 494: Allocation of Array with extent of 178585600 failed

End of diagnostics

step 2 complete
vasp.4.6.20 12Dec03 complex
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
nup: number of bands has changed, file: 29 present: 200
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected


Allocate error 494: Allocation of Array with extent of 83928000 failed

End of diagnostics

step 3 completed
--------------------------

What's this error? And how to fix it? ...
Please help me.
Thank you very much.

TA Quoc Bao
HCM City University of Technology, Vietnam.
Last edited by baolkvn on Tue May 20, 2008 9:31 am, edited 1 time in total.

baolkvn

Allocate error 494: Allocation of Array with extent of 83928000 failed

#2 Post by baolkvn » Tue May 20, 2008 9:35 am

In addition, when I increase the NBANDS, there is not "WARNING", but the "Allocate Error" is still there.
Last edited by baolkvn on Tue May 20, 2008 9:35 am, edited 1 time in total.

baolkvn

Allocate error 494: Allocation of Array with extent of 83928000 failed

#3 Post by baolkvn » Tue May 20, 2008 10:15 am

And here is my POSCAR file:
Wurtzite ZnO
1.0
+3.2500000000 -5.6290000000 +0.0000000000
+3.2500000000 +5.6290000000 +0.0000000000
+0.0000000000 +0.0000000000 +5.2065000000
8 8
Cartesian
+1.6250000000 +0.9381666854 +0.0000000000
+1.6250000000 -0.9381666854 +2.6032500000
+3.2500000000 +3.7526666854 +0.0000000000
+3.2500000000 +1.8763333146 +2.6032500000
+3.2500000000 -1.8763333146 +0.0000000000
+3.2500000000 -3.7526666854 +2.6032500000
+4.8750000000 +0.9381666854 +0.0000000000
+4.8750000000 -0.9381666854 +2.6032500000
+1.6250000000 +0.9381666854 +1.9513962000
+1.6250000000 -0.9381666854 +4.5546462000
+3.2500000000 +3.7526666854 +1.9513962000
+3.2500000000 +1.8763333146 +4.5546462000
+3.2500000000 -1.8763333146 +1.9513962000
+3.2500000000 -3.7526666854 +4.5546462000
+4.8750000000 +0.9381666854 +1.9513962000
+4.8750000000 -0.9381666854 +4.5546462000
Last edited by baolkvn on Tue May 20, 2008 10:15 am, edited 1 time in total.

admin
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Allocate error 494: Allocation of Array with extent of 83928000 failed

#4 Post by admin » Tue May 20, 2008 2:44 pm

there are 3 problems:
1) in step 1, the warning says that the number of bands is too small. Please don't continue from such a run
2) the message
nup: number of bands has changed, file: 29 present: 200
in step 2 indicates that some files must have been mixed up. If step 1 is done for Zn8O8 (144 valence electrons) the WAVECAR must have had far more than just 29 bands, because you need at least 72 to fill in all valence electrons, + some overhead of empty bands. Do you really use the same POSCAR for steps 1 and 2?
3) the allocation error itself indicates that you run out of memory (probably, because the k-mesh density and the number of bands have been increased). please either decrease NBANDS and the k-mesh or run this job parallel to distribute the required memory on more than 1 nodes.
Last edited by admin on Tue May 20, 2008 2:44 pm, edited 1 time in total.

baolkvn

Allocate error 494: Allocation of Array with extent of 83928000 failed

#5 Post by baolkvn » Thu May 22, 2008 8:59 am

Dear admin,
Thank you very much for your help.

For 1) and 2): there is no warning when I increase the NBANDS. (Yes, I used the same POSCAR file for all steps)

For 3): Thanks to your suggestion, I am installing parallel version of VASP. There has been a problem with 'make'. I reported it in Installation problems Room.

Thank you, again.

Have a good time.

TA Quoc Bao
Last edited by baolkvn on Thu May 22, 2008 8:59 am, edited 1 time in total.

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