hdf5 call error during charged slab calculation

[syamsadan]

Hi,

I am optimising a charged system (by changing NELECT), and the system to be optimised contains hydrogen adsorbed Ni2P surface, H2O molecules, and an implicit solvent (VASPsol). For a particular calculation (files attached) with NELECT = 797.6, I encountered a bug as given below. I optimised the same system with the same input parameters but different NELECT values (lower and higher than 797.6) where the calculations converged.

Bug encountered:
Internal error in: vhdf5.F at line: 114
HDF5 call in vhdf5.F:114 produced error: 29
If you are not a developer, you should not encounter this problem.
Please submit a bug report.

I am not a developer, so I want to report this bug. I hope the above information and the attached files are sufficient to reproduce the issue.

slurm-11985768.tar.gz

input.tar.gz

Best,
Syam

[christopher_sheldon1]

Hi,

Thank you for reporting this. The calculation runs successfully but when the calculation is completed and it tries to write to HDF5 file, it crashes. This has been a part of VASP since version 6.2.0 (wiki/index.php/Category:HDF5_support). It looks like an issue with VASPsol interfacing with VASP and subsequently writing output to HDF5 format, which triggers a bug in VASP, causing the crash.

As a temporary fix, we recommend compiling without HDF5 by removing:
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /path/to/your/hdf5/installation
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS += -I$(HDF5_ROOT)/include
from the makefile when you compile. Let us know if this fixes things.

For a more permanent solution, the developers of VASPsol should be contacted and informed of this, as they should be able to offer more insight.

Best wishes,

Chris