Compiled vasp code run for small unit cell but fail to run large supercell.

[ranjit.phy]

The error is

mpirun noticed that process rank 16 with PID 33707 on node res01 exited on signal 11 (Segmentation fault).




I compiled vasp code for running in parallel machine but, I found it is running perfectly for small number of atom, but fail in large supercell,

running on 32 nodes
distr: one band on 1 nodes, 32 groups
vasp.5.2.12 11Nov11 complex

POSCAR found : 2 types and 96 ions

-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend that you set |
| NPAR = approx SQRT( number of cores) |
| This will greatly improve the performance of VASP for DFT. |
| The default NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Unfortunately you need to use the default for hybrid, GW and RPA |
| calculations. |
| |
-----------------------------------------------------------------------------


-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: At the moment your POTCAR file does not contain real space |
| projectors, and has to be modified, BUT if you |
| want to do an extremely accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)

mpirun noticed that process rank 16 with PID 33707 on node res01 exited on signal 11 (Segmentation fault).



after this step calculation stop automatic for large supercell.


but for example for Si primitive cell, it is running

running on 32 nodes
distr: one band on 1 nodes, 32 groups
vasp.5.2.12 11Nov11 complex

POSCAR found : 1 types and 2 ions

-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend that you set |
| NPAR = approx SQRT( number of cores) |
| This will greatly improve the performance of VASP for DFT. |
| The default NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Unfortunately you need to use the default for hybrid, GW and RPA |
| calculations. |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.435236318634E+01 -0.43524E+01 -0.33893E+03 512 0.190E+02
DAV: 2 -0.994494531026E+01 -0.55926E+01 -0.55907E+01 768 0.177E+01
DAV: 3 -0.995498943919E+01 -0.10044E-01 -0.10044E-01 640 0.935E-01
DAV: 4 -0.995499745426E+01 -0.80151E-05 -0.80148E-05 896 0.275E-02
DAV: 5 -0.995499745428E+01 -0.17849E-10 -0.79422E-10 640 0.663E-05
DAV: 6 -0.995499745408E+01 0.19401E-09 -0.31279E-12 896 0.202E-06 0.464E+00
DAV: 7 -0.103030810142E+02 -0.34808E+00 -0.13646E-01 608 0.660E-01 0.215E+00
DAV: 8 -0.102349103349E+02 0.68171E-01 -0.11488E-01 672 0.572E-01 0.111E+00
DAV: 9 -0.102445665537E+02 -0.96562E-02 -0.35072E-02 512 0.349E-01 0.276E-01
DAV: 10 -0.102416043820E+02 0.29622E-02 -0.11620E-03 544 0.732E-02 0.107E-01
DAV: 11 -0.102421544943E+02 -0.55011E-03 -0.16328E-03 608 0.650E-02 0.533E-02
DAV: 12 -0.102422423673E+02 -0.87873E-04 -0.22203E-04 576 0.274E-02
1 F= -.10242242E+02 E0= -.10242147E+02 d E =-.191713E-03 mag= -0.0006
writing wavefunctions


please help me.
<span class='smallblacktext'>[ Edited ]</span>

[alex]

Hi Ranjit,

try

ALGO = V

in the INCAR. I've sometimes issues with Davidson, too. But RMM works just fine.

Cheers,

alex