run error when use NEB calculating transition state

Vasp transition state theory tools

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yongtuo
Posts: 2
Joined: Sat Jun 27, 2009 11:13 am

run error when use NEB calculating transition state

Post by yongtuo »

Hi,
I am a newer to study transition state by vasp. These two days I finished installing NEB to my vasp. But whenever I run transition state calculation, it can not work at all. the informaiton provided about the error is :
[lfj@TCCL008-01 tst]$ forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp.pts 0000000000482F28 Unknown Unknown Unknown
vasp.pts 000000000040A850 Unknown Unknown Unknown
vasp.pts 0000000000406622 Unknown Unknown Unknown
libc.so.6 0000003D6561D8A4 Unknown Unknown Unknown
vasp.pts 0000000000406569 Unknown Unknown Unknown

I cann't find what is the problem by myself. Any word from you will help and will be apreciated very much!
Looking forward to your reply!
Best regards
graeme
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Re: run error when use NEB calculating transition state

Post by graeme »

See if you can build and run a NEB calculation using the standard version of vasp. When you get that working, there should not be any problems using our additional code. There is just not enough information in your error message to track down the error. If it turns out that you can run the regular vasp and it breaks with our code, I would be very surprised but also interested in then tracking down the problem.
yongtuo
Posts: 2
Joined: Sat Jun 27, 2009 11:13 am

Re: run error when use NEB calculating transition state

Post by yongtuo »

Hi,

Now, I can run the vasp with VTSTcode nomally. the problem is my POSCAR, I give a wrong formate POSCAR file, so it always give those error information. The problem did come out when I compile vasp with the VTSTCODE, but the problem is result from my inattention.

Thank you for your attention!
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