Different total energy when running parallel version
Posted: Tue Dec 05, 2006 9:17 am
I am not sure if should have posted my question in the Installation forum, but as the program is running only with a strange result I try it here.
I am finally able to run the parallel version of vasp yipeee,
but on my first tests doing a simple MgO calculation I found different total energies running the parallel version and the normal version.
My INCAR:
PREC = Accurate
ENCUT = 400.000
IALGO = 48
NELM = 60
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = -4
SIGMA = 0.2
LREAL = .FALSE.
RWIGS = 1.36 0.73
NEDOS = 1500
NPAR = 4
I als did the parallel calculation without the NPAR parameter with the same result.
The normal versions gives TOTEN: -11.100358 eV
The parallel version with one node: -9.857838 eV
With any other number of nodes: -9.722229 eV
What went wrong?
I would be really grateful for any help provided.
I am finally able to run the parallel version of vasp yipeee,
but on my first tests doing a simple MgO calculation I found different total energies running the parallel version and the normal version.
My INCAR:
PREC = Accurate
ENCUT = 400.000
IALGO = 48
NELM = 60
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = -4
SIGMA = 0.2
LREAL = .FALSE.
RWIGS = 1.36 0.73
NEDOS = 1500
NPAR = 4
I als did the parallel calculation without the NPAR parameter with the same result.
The normal versions gives TOTEN: -11.100358 eV
The parallel version with one node: -9.857838 eV
With any other number of nodes: -9.722229 eV
What went wrong?
I would be really grateful for any help provided.