UT theoretical chemistry code forum

Thank you for your reply.

Hello,

Does an NEB job need all cores to be run on different nodes? Or can it run on a single node? Since the supercomputer that I work with prefers all the work to not be distributed....

Ah I see. Thank you Professor, it works now!

Thank you Professor for your quick reply. I am attaching the three files (.objects, main.F and makefile) for your reference.

Thank you for your time.

Hello Prof. Henkelman,

Would you have any suggestions on this? Thank you.

Hello Prof. Henkelman,

Sorry for the delayed response.

I did try again, editing the .objects and makefile as mentioned in the instructions. But i still get the same error.

Hello, I followed the instructions to build the vtst code into vasp https://theory.cm.utexas.edu/vtsttools/installation.html However I end up with an error: make[2]: *** No rule to make target 'bfgs.f90', needed by 'depend'. Stop. make[1]: *** [makefile:150: dependencies] Error 2 Could you please he...

Oh got it. Thank you professor.

Hello,

I am not able to download the vtst scripts from the website. The link doesnt seem to open/download anything. Also, what version of the vtst code should i use with vASP 6.4.1 and 6.4.2?

Thanks.

Hello,

What does it mean when all the intermediate images are having negative energy and thus the barrier is also negative? what should be done in this case?

Thank you.