Regarding installation of VTST tools (6.x) version with VASP 6.4.3

[avsnehith]

Hi,
We have been trying to install VTST tools (all 6. x versions were tried) with VASP 6.4.3 in our HPC clusters, but all the versions gave out the error and we were unable to complete the compilation. I have already seen one discussion thread addressing this issue but couldn't figure anything out of it. Could you please help us with the installation (All the steps mentioned on the installation page were performed, but still encountered these errors?).

Waiting for your reply,

[graeme]

Ok, let's start with the first issue.

(1) download a clean version of the vtstcode and copy it from the vtstcode6.4.3 directory to your src directory. Check that it has version 4.2 listed in chain.F: VTST: version 4.2, (11/09/24)

(2) edit your src/.objects file to include the new objects, for example:

VTST_OBJS = bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
fire.o lanczos.o neb.o qm.o \
pyamff_fortran/*.o ml_pyamff.o \
opt.o

...
hamil.o \
$(6VTST_OBJS) \
constrmag.o \
...

Let's do that first and then deal with the subsequent issues.

[avsnehith]

Do you have any recommendations for different vasp version in which this got compiled successfully in the past..?

[graeme]

??? There is no reason to build a different vasp version. The VTST code builds with vasp.6.4.3. This is likely a small problem in your build that can be easily fixed.

[avsnehith]

Hi,

As informed we have tried to build VTST accordingly as instructed by you in VASP in HPC, but we are still encountering some errors. Could you please let us know about it as we need these tools as early as possible?

Waiting for your reply,

Snehith.

[graeme]

please attached your src/.objects files so I can check it for errors

[avsnehith]

Hi sir,
Hereby I am attaching the objects file as requested. I am attaching the src/.objects file in txt format. Please find the attached file below.

Thanking you,
Snehith.

[avsnehith]

Hi Professor,
Any update regarding this?

[avsnehith]

Thank you sir, we have tried to compile VTST tools finally !!

[graeme]

it works? Hopefully, yes, and fantastic!

[avsnehith]

It just compiled but the problem occurs is I am trying to do surface calculations and I have to freeze the bulk layer at the bottom of my heterostructure and when I tried to give Selective dynamics option in all three structures (trying to test with one intermediate structure in between), I am getting a error of segmentation fault and the OUTCAR doesn't even read any error. It just stops abruptly... It is printing the line VTST tools in OUTCAR but stops abruptly like this (as shown below). Please let me know about it.

If I remove selective dynamics tag, its working !! The selective dynamics is quite necessary aspect for me.