VASP 5.2.2 Parallel Execution - Help Needed
Posted: Wed Feb 10, 2010 7:23 pm
We have compiled VASP 5.2.2 on our beowulf linux cluster [ROCKS 5.2.2; Red Hat Enterprise Linux 5.4;Intel 9.1 compilers' mpich 1.2.7p1].
System under consideration is a 50-atom graphite sheet. For the first step, we used the following parameters in INCAR:
Once this calculation was successfully completed using 4 processors, we copied over POSCAR, POTCAR, KPOINTS, CHG, CHGCAR, WAVECAR and WAVEDER files to a new location and used the following parameters in INCAR:
When running the second step with 4 processors, the OUTCAR file [as well as the calculation] stops with the following output:
Can some one please help us figure out what we are doing wrong? If we need to provide further information, please do let us know.
Thanks for your time and help,
Gowtham
<span class='smallblacktext'>[ Edited ]</span>
System under consideration is a 50-atom graphite sheet. For the first step, we used the following parameters in INCAR:
Code: Select all
System = Graphene
ISTART = 1 ! Read WAVECAR
ISMEAR = 0 ! Gaussian smearing
SIGMA = 0.1 ! With sigma 0.1 eV
ENCUT = 750 ! suggestion from GW step
ENCUTGW = 750
LREAL = .TRUE.
LOPTICS = .TRUE.
Code: Select all
System = Graphene
ISTART = 1 ! Read WAVECAR (will read the one from single point calcn.)
ISMEAR = 0 ! Gaussian smearing
SIGMA = 0.1 ! With sigma 0.1 eV
ISIF = 2
LREAL = .TRUE.
ENCUT = 750
ENCUTGW = 100
NBANDS = 128 # check from previous step
ALGO = GW # Self Consistent GW Calculation
LWAVE = .TRUE.
LOPTICS = .TRUE.
Code: Select all
vasp.5.2.2 15Apr09 complex
executed on ROCKS522_RHAS54_INTE date 2010.02.10 13:56:07
running on 4 nodes
distr: one band on 1 nodes, 4 groups
...
k-point 1 : 0.00000.00000.0000 plane waves: 157371
maximum and minimum number of plane-waves per node : 157371 157371
maximum number of plane-waves: 157371
maximal index in each direction:
IXMAX= 33 IYMAX= 33 IZMAX= 33
IXMIN=-33 IYMIN=-33 IZMIN=-33
WARNING: aliasing errors must be expected set NGX to 134 to avoid them
WARNING: aliasing errors must be expected set NGY to 134 to avoid them
WARNING: aliasing errors must be expected set NGZ to 134 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP on root node 420481. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 4957. kBytes
fftplans : 71780. kBytes
grid : 232800. kBytes
one-center: 153. kBytes
HF : 12. kBytes
wavefun : 80779. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 67 NGY = 67 NGZ = 67
(NGX =200 NGY =200 NGZ =200)
gives a total of 300763 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 871
Maximum index for augmentation-charges 504 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
FEWALD: cpu time 0.02: real time 0.03
Response functions by sum over occupied states:
===============================================
NOMEGA = 50 number of frequencies
NOMEGAR = 50 number of frequencies along real axis
OMEGAMAX= 14.41 maximum frequency
OMEGATL = 25.64 maximum frequency of tail
CSHIFT = 0.375 complex shift used in evaluation of response functions
Energies w=
============
0.0 0.0 0.5 0.0 0.9 0.0 1.4 0.0 1.9 0.0
2.4 0.0 2.8 0.0 3.3 0.0 3.7 0.0 4.2 0.0
4.6 0.0 5.0 0.0 5.5 0.0 5.9 0.0 6.3 0.0
6.7 0.0 7.1 0.0 7.5 0.0 7.9 0.0 8.3 0.0
8.7 0.0 9.1 0.0 9.5 0.0 9.9 0.0 10.3 0.0
10.7 0.0 11.1 0.0 11.5 0.0 11.9 0.0 12.3 0.0
12.7 0.0 13.2 0.0 13.6 0.0 14.1 0.0 14.5 0.0
15.0 0.0 15.5 0.0 16.1 0.0 16.6 0.0 17.2 0.0
17.8 0.0 18.4 0.0 19.1 0.0 19.8 0.0 20.6 0.0
21.5 0.0 22.4 0.0 23.4 0.0 24.4 0.0 25.6 0.0
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
KPOINTS: 1x1x1 this is just a comment-
Automatic generation of k-mesh.
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
total amount of memory used by VASP on root node 420481. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 4957. kBytes
fftplans : 71780. kBytes
grid : 232800. kBytes
one-center: 153. kBytes
HF : 12. kBytes
wavefun : 80779. kBytes
Basis sets for responsefunctions:
=================================
k-point 1 : 0.00000.00000.0000 plane waves: 7689
maximum and minimum number of plane-waves per node : 7689 7689
maximum number of plane-waves: 7689
maximal index in each direction:
IXMAX= 12 IYMAX= 12 IZMAX= 12
IXMIN=-12 IYMIN=-12 IZMIN=-12
NGX is ok and might be reduce to 50
NGY is ok and might be reduce to 50
NGZ is ok and might be reduce to 50
exchange correlation table for LEXCH = 2
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000Thanks for your time and help,
Gowtham
<span class='smallblacktext'>[ Edited ]</span>