UT theoretical chemistry code forum

Hi,

I ran my NEB calculations using 5 images with one image for one cluster node. I found that only one image is generating output files, such as, OSZICAR, OUTCAR and so on. I want to make sure first that I set up the calculations correctly. So here is my input file (INCAR):

SYSTEM = NEB
PREC = Normal !Low; MEDIUM; High; Normal; Accurate
ENMAX = 280 !Cutoff set manually (preferred)
ISTART = 0 !0:from scratch; 1:restart w/ const E-cutoff; 2:restart w/ const basis-set; 3:full restart
ICHARG = 2 !0:from initial wf; 1:from file CHGCAR; 2:superposition of charg den
NELM = 60 !Maximum electronic SCF steps
EDIFF = 1E-5 !Allowed error in total energy
EDIFFG = -0.01 !Break condition for ion relaxation
ISMEAR = 2 !-5:tetra w/ Blochl; -4:tetra w/o Blochl; -3:loop; -2:fixed partial occu; -1:Fermi; 1(N):MP method(metal); 0:Gaussian
SIGMA = 0.2 !Smearing parameter 0.2 recommended for MP method
IBRION = 1 !-1:Ion not moved; 0:MD; 1:quais-Newton; 2:CG; 3:damping factor supplied
NSW = 200 !Ionic steps
POTIM = 0.05 !Step parameter: 0.02 A stepwidth
ALGO = V !Normal; VeryFast; Fast; All; Damped
LVTOT = .FALSE. !Write total local potential, default: FALSE
STRING = -5 !String strength
IMAGES = 5 !Number of NEB intermediate images, excluding the endpoint.
ICHAIN = 0 !TS search option.0:NEB
LCLIMB = .TRUE. !Flag for climbing image algorithm.

Also, the KPOINTS:

K-Points
0
Monkhorst-Pack
3 3 1
0 0 0

Thanks a lot for your prompt help.

B

Make sure that you are using an MPI version of vasp and have asked for a multiple of 5 processors for your mpi calculation.

Thanks graeme. I did use an MPI version of the VASP code. I also used a multiple number of processors based on the number of images used. If I set up the calculations right, could this be that the processors of my computer cluster are not communicating correctly? Thanks again.

Look in the top of the OUTCAR file for the lines like:
running on 8 nodes
each image running on 1 nodes
distr: one band on 1 nodes, 1 groups

The only tag in the INCAR that should matter here is the IMAGES tag

Also, just to be sure, you are running this in a directory where the 00-06 are subdirectories? If so, in which directory are the output files showing up in?

Hi Graeme,

Thanks for you input. I found where the problem came from. I changed my mpi version which is different from the one I used to compile vasp. Now the calculations are behaving well. Thanks again.

B