Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.
Moderators: Global Moderator, Moderator
-
paulfons
- Jr. Member

- Posts: 97
- Joined: Sun Nov 04, 2012 2:40 am
- License Nr.: 5-1405
- Location: Yokohama, Japan
-
Contact:
#1
Post
by paulfons » Wed Feb 19, 2025 10:12 am
I have successfully link and tested vasp 6.5.0 without an additional libraries. I downloaded hdf5-1.14.3 compiled it (using the same intel oneapi compilers as I used for the vasp compilation). The installation passed the internal HDF tests. I installed the HDF binaries to a local directory and attempted to link to it and encountered the following error. Might you have an idea what the problem is?
lhdf5_fortran -L/data/Software/wannier90/lib -lwannier
ld: /data/Software/HDF/hdf5-1.14.3/hdf5/lib/libhdf5_fortran.so: undefined reference to `H5Pget_actual_selection_io_mode'
The relevant lines in the makefile.include are
# HDF5-support (optional but strongly recommended, and mandatory for some features)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /data/Software/HDF/hdf5-1.14.3/hdf5
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS += -I$(HDF5_ROOT)/include
-
manuel_engel1
- Global Moderator

- Posts: 183
- Joined: Mon May 08, 2023 4:08 pm
#2
Post
by manuel_engel1 » Wed Feb 19, 2025 10:47 am
Hello again 
The section in the makefile.include looks correct. However, I'm a bit confused from the error message you show. This seems to relate to wannier90. Could you please attach a complete output/error log?
Manuel
VASP developer
-
paulfons
- Jr. Member

- Posts: 97
- Joined: Sun Nov 04, 2012 2:40 am
- License Nr.: 5-1405
- Location: Yokohama, Japan
-
Contact:
#3
Post
by paulfons » Thu Feb 20, 2025 1:29 am
Hi Manuel,
I am afraid I clipped the output slightly. The top line was the last line of the link command and included wannier90 which apparently linked without problem.
I have attached the output from make (nohup.out) and the makefile.include for reference. As you can see from the makefile, I am attempting to link hdf5-1.14.3 to Vasp. The standalone tests for hdf5 in the hdf5-1.14.3 folder completed without error and the binaries/includes are in the directory: /data/Software/HDF/hdf5-1.14.3/hdf5.
Thanks for your help. Vasp works fine without hdf5 support, but it would be nice to have it as hdf5 support appears to becoming more important.
ls -l /data/Software/HDF/hdf5-1.14.3/hdf5/
total 12
drwxr-xr-x 2 paulfons matstud 4096 Feb 19 17:31 bin
drwxr-xr-x 2 paulfons matstud 4096 Feb 19 17:31 include
drwxr-xr-x 2 paulfons matstud 4096 Feb 19 17:32 lib
drwxr-xr-x 3 paulfons matstud 35 Feb 16 2024 share
You do not have the required permissions to view the files attached to this post.
-
paulfons
- Jr. Member

- Posts: 97
- Joined: Sun Nov 04, 2012 2:40 am
- License Nr.: 5-1405
- Location: Yokohama, Japan
-
Contact:
#4
Post
by paulfons » Thu Feb 20, 2025 8:35 am
Please find attached the makefile.include and the log (nohup.out) for attempting to link with hdf5-1.14.3.