UT theoretical chemistry code forum

Just a minor annoyance ...

The modemake.pl script does not seem to take into account of the 'Selective Dynamics' POSCARs.

Hello there,

I am looking at hydrogen dissociation from CH4 on Ru0001 surface [(CH4(surf) -> CH3(surf) + H(surf)]. I calculated the transition state for the reaction using the dimer method starting from CH4(surf). I would like to know if it is now possible to push the transition state to CH3(surf ...

I also faced the same problem with VASP 5.2.12 and Intel 12.1.1.256. The issue got fixed after removing the lines with #if defined (MPI_CHAIN)... #endif in dimer.F.

Changing IBRION to 1 or 3 solves the problem. Thanks a lot Graeme. :)

Thank you!! That solved the problem!!

Hello there,

I just tried compiling VTST 2.04b with VASP 4.6.36 with Intel 12.1.1. When I do $make I get the following error with dimer.f90

Any help is appreciated. Has anyone encountered this problem. I tried searching the forum but didn't come up with much.

./preprocess <dimer.F | /usr/bin/cpp ...

Just a small update. I observe similar behavior on another cluster as well with a completely different setup. On this cluster it's a pgf90 compiler with VASP 5.2.12 and openmpi 1.4.4.

Maybe something is wrong with my parameters in the INCAR file. Please find the INCAR below. Please let me know if I ...

Please find attached the output from a hung job.

The job hung once the image 05 reached convergence. There was no output anymore from any of the other images (01, 02, 03, 04, 06, 07) and the job also did not terminate. I had to kill the job myself.

I also attached the time stamps of all the files ...

Dear Graeme,

Thanks for the quick replies.

You did misunderstand. After one image has reached convergence, nothing is happening with the other images. The calculations of the other images are NOT going forward to the required convergence which as you say is normal behavior.

I have a calculation ...

I wonder if someone has experienced such a problem.

My job does not terminate/continue after convergence in one image has been reached. The following are the brief specifications of what I am using.

VTST: Latest available on the website
VASP: 5.2.12
OpenMPI: 1.5.4
Queuing: PBS Torque
Compiler ...

Hello there,

In the instructions to building VTST into VASP, it says...

built. Replace the line
tet.o hamil.o steep.o \
with the lines
tet.o hamil.o steep.o dimer.o dynmat.o neb.o lanczos.o instanton.o \
sd.o cg.o qm.o lbfgs.o bfgs.o fire.o opt.o \

But in VASP 5.2.12 there are two additional ...