Nudged Elastic Band Calc.

Vasp transition state theory tools

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paoletta
Posts: 1
Joined: Fri Jun 18, 2021 1:27 pm

Nudged Elastic Band Calc.

Post by paoletta »

Hi there,

I've never used VTST before and am having problems just getting it to run. I was able to generate the images on the command line, but now I want to do the relaxation. When I usually run VASP, I have this in my job script:

module swap intel intel/17.0.4
module load vasp/5.4.4.pl2
ibrun tacc_affinity vasp_std

So I changed the "vasp_std" to "vasp_std_vtst", but it didn't work.

When I do:
login4.stampede2(1242)$ module load vasp
login4.stampede2(1243)$ which vasp_std
/home1/apps/intel18/impi18_0/vasp/5.4.4/bin/vasp_std

But when I do:
login4.stampede2(1033)$ module swap intel intel/17.0.4
The following have been reloaded with a version change:
1) impi/18.0.2 => impi/17.0.3 2) intel/18.0.2 => intel/17.0.4 3) python2/2.7.15 => python2/2.7.14
login4.stampede2(1034)$ module load vasp/5.4.4.pl2
login4.stampede2(1035)$ which vasp_std
/home1/apps/intel17/impi17_0/vasp/5.4.4.pl2/bin/vasp_std

So I'm not sure if I'm calling the executable incorrectly. If I use

module swap intel intel/17.0.4
module load vasp/5.4.4.pl2
ibrun tacc_affinity /home1/apps/intel17/impi17_0/vasp/5.4.4.pl2/bin/vasp_std_vtst

OR

module swap intel intel/17.0.4
module load vasp/5.4.4.pl2
ibrun tacc_affinity vasp_std_vtst

I get the same out file:

TACC: Starting up job 7924856
TACC: Starting parallel tasks...
running on 72 total cores
each image running on 24 cores
distrk: each k-point on 24 cores, 1 groups
distr: one band on 1 cores, 24 groups
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 10 2020 17:06:21) complex

POSCAR found type information on POSCAR
01/POSCAR found : 3 types and 5 ions
scaLAPACK will be used

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Ceperly-Alder, standard interpolation
TACC: Shutdown complete. Exiting.

Has anyone else run into this problem?
graeme
Site Admin
Posts: 2037
Joined: Tue Apr 26, 2005 4:25 am
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Re: Nudged Elastic Band Calc.

Post by graeme »

So, I don't believe this has to do with the VTST code. I'm actually not sure what is making the job stop, but I don't see anything related to VTST. Can you run single image calculations with the same settings? Also check for other trivial problems such as reaching your disk quota or a short time requested. If you do believe the problem is related to our code, I can debug further. For that, a copy of the calculation files would be very helpful.
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