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.