Memory usage by VASP-5.4 DFPT calculations
Posted: Sat Apr 08, 2017 6:18 am
Dear All,
I am performing DFPT calculations with VASP-5.4.1 for a monolayer with vacuum in z-direction. The POSCAR contains 108 atoms with 788 electrons. Following are the KPOINTS and INCAR files,
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Monkhorst-Pack
0
Monkhorst-Pack
10 10 1
0 0 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
ISTART = 0
INIWAV = 1
NWRITE = 2
LWAVE = .TRUE.
PREC = accurate
EDIFF = 1.0E-6
EDIFFG = -0.001
ISMEAR = 1
SIGMA = 0.001
ICHARG = 2
LCHARG = .TRUE.
ISYM = 1
NELMIN = 4
NELM = 100
NELMDL = 0
IBRION = 8
ISIF = 3
NFREE = 2
NSW = 1
POTIM = 0.02
IALGO = 38
LDIAG = .TRUE.
LPETIM = .FALSE.
LREAL = .FALSE.
LORBIT = 1
# NPAR = 1
# NSIM = 16
LPLANE = .TRUE.
LRPA = .FALSE.
LELF = .FALSE.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The calculations demand enormous amount of memory. They use entire memory on every node, even if the memory per node is 256GB. Is this job supposed to use so much memory? How to handle this issue? Could we somehow restrict the memory usage through the input or during VASP installation?
Thanks in advance.
Best,
Deepashri.
I am performing DFPT calculations with VASP-5.4.1 for a monolayer with vacuum in z-direction. The POSCAR contains 108 atoms with 788 electrons. Following are the KPOINTS and INCAR files,
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Monkhorst-Pack
0
Monkhorst-Pack
10 10 1
0 0 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
ISTART = 0
INIWAV = 1
NWRITE = 2
LWAVE = .TRUE.
PREC = accurate
EDIFF = 1.0E-6
EDIFFG = -0.001
ISMEAR = 1
SIGMA = 0.001
ICHARG = 2
LCHARG = .TRUE.
ISYM = 1
NELMIN = 4
NELM = 100
NELMDL = 0
IBRION = 8
ISIF = 3
NFREE = 2
NSW = 1
POTIM = 0.02
IALGO = 38
LDIAG = .TRUE.
LPETIM = .FALSE.
LREAL = .FALSE.
LORBIT = 1
# NPAR = 1
# NSIM = 16
LPLANE = .TRUE.
LRPA = .FALSE.
LELF = .FALSE.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The calculations demand enormous amount of memory. They use entire memory on every node, even if the memory per node is 256GB. Is this job supposed to use so much memory? How to handle this issue? Could we somehow restrict the memory usage through the input or during VASP installation?
Thanks in advance.
Best,
Deepashri.