My Community

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.
Best,
Syam

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