vasp6.4 and VTST - different from 6.3 instructions?

[magomez]

Dear VTSTTools users and developers,
I compiled vasp6.4 on its own successfully and then followed the instructions in https://theory.cm.utexas.edu/vtsttools/ ... ation.html using the vtstcode6.4 directory of files though the instructions in the web site are for vtstcode6.3. Should there be a difference in instructions for 6.4? It would be great if the current web page could say something about this. One thing I noticed is that while vtstcode6.4 has the file dynamic.F, the instructions don't call for dynamic.o to be added anywhere. Following the instructions in the web site without changes, the compiling terminates early. Is there a difference in the instructions from for vtstcode6.4? I had used makefile.include.intel_omp without changes with vasp6.4 successfully so I continued with this file. If there a different makefile is recommended let me know that too. Thanks!
Maria
p.s. Murrently Loaded Modules are below:
1) perl/5.34.1-gcc/9.5.0-threads 7) libpng/1.6.37-gcc/9.5.0 13) intel-oneapi-tbb/2021.6.0-oneapi/2022.1.0
2) sqlite/3.38.5-gcc/9.5.0 8) libgd/2.2.4-gcc/9.5.0 14) intel-oneapi-mkl/2022.1.0-oneapi/2022.1.0
3) qt/5.15.4-gcc/9.5.0 9) glib/2.72.1-gcc/9.5.0 15) intel-oneapi-mpi/2021.6.0-oneapi/2022.1.0
4) openssl/1.1.1o-gcc/9.5.0 10) cairo/1.16.0-gcc/9.5.0 16) intel-oneapi-compilers/2022.1.0-gcc/9.5.0
5) mesa/22.0.2-gcc/9.5.0 11) gnuplot/5.4.3-gcc/9.5.0 17) ucx/1.12.1-gcc/9.5.0-openmp
6) libxml2/2.9.13-gcc/9.5.0 12) openmpi/4.1.3-gcc/9.5.0-ucx 18) hdf5/1.12.2-gcc/9.5.0-openmpi/4.1.3-mpi

[graeme]

First thank you for the note - it is great to have feedback!

I think that the instructions for vasp.6.4 are correct. I recently built vasp across quite a few different machines including both for cpu and gpu. Currently, dynamic.F is not being linked in and so does not need to be in the object list.

If you have any problems with building related to vtst, I can probably help.

Also, if you can get access to one of the machines with the A100 GPUs, they are really nice for running vasp. The build is a little different, but it is worth it in terms of speed.

[magomez]

Thanks for the confirmation on that the VTST 6.3 instructions also apply to 6.4 and the gpu tip! I will give it another try and post more details if there are further issues.
Maria