Installing VTST with VASP_6.4.3.

[sidd20111992]

Dear VTST community,

We are trying to install VTST with VASP_6.4.3 and followed the instructions provided on the instructions page. We are running into the following issue:

/usr/bin/ld: main.o: in function `MAIN_':
/lus/eagle/projects/metsim/bin/apps/VASP/vasp.6.4.3/build/std/main.f90:3699:(.text+0x3cd12): undefined reference to `chain_stress_'
pgacclnk: child process exit status 1: /usr/bin/ld
make[2]: *** [makefile:134: vasp] Error 2
make[2]: Leaving directory '/lus/eagle/projects/metsim/bin/apps/VASP/vasp_VTST/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:131: all] Error 1
make[1]: Leaving directory '/lus/eagle/projects/metsim/bin/apps/VASP/vasp_VTST/build/std'
make: *** [makefile:17: std] Error 2

Kindly let us know how to proceed :). Also attached is a tar file with the compilation.

[juganta]

Hello,

I am also getting a similar error (using vtst6.4+vasp6.4.3) saying that:

main.o: In function `MAIN__':
main.f90:(.text+0x2500f): undefined reference to `__chain_MOD_chain_stress'
collect2: error: ld returned 1 exit status
make[2]: *** [vasp] Error 1
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make: *** [std] Error 2

Please let me know if you solved the error.

[graeme]

You need to make the small code changes mentioned here:

https://theory.cm.utexas.edu/vtsttools/ ... ation.html

To fix you error you need to pass the stress to the vtstcode (adding TSIF) to the CHAIN_FORCE call:

! CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
! LATT_CUR%A,LATT_CUR%B,IO%IU6)
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)

[juganta]

Prof. Graeme,
Thanks for your reply.
I have implemented it and am still now getting the same error.

I also tried VASP.6.3.2 with VTST6.3 and I was able to compile the code. However, the problem is still there. After the test run, I checked with 'grep VTST OUTCAR', and it came null, although the executables are the vtst.

So, I recompiled with 'make veryclean', which removed all the folders in the builds directory. This time, the compilation failed with the following error:

Error: Expected label ‘chain_force’ for END SUBROUTINE statement at (1)
chain.F:1514:3:

1514 | END MODULE chain
| 1
Error: Expecting END SUBROUTINE statement at (1)
f951: Error: Unexpected end of file in ‘chain.f90’
make[2]: *** [chain.o] Error 1
make[2]: Leaving directory `/home/jroy/VASP/6.3.2Vasp/vasp632-vtst63/build/std'
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/jroy/VASP/6.3.2Vasp/vasp632-vtst63/build/std'
make: *** [std] Error 2

Would you please direct me toward the mistake so that I can fix this issue?

Thanks

[graeme]

If you can tar.gz your source and send it directly to me - not to the board since that is not allowed. If I look at your code, I can probably figure out the problem. Aside from problems with cleaning old files, I can't think of a reason for this error, but again, looking at your files might provide some insight.

[juganta]

Thank you for your reply. I sent you the source files for the VASP and VTST code.

[askhetan]

Was this problem solved?
We're facing he exact same issue with 6.4.3.

[graeme]

I just got the new code and I will have this resolved asap. Thank you for your patience!

[hszhao]

Dear graeme,

So far, has this problem been solved or not?

Regards,
Zhao

[graeme]

I'll have it done over the weekend and post back.

[rnamak]

Dear Prof. Henkelman,

Do you have any updates regarding the incompatibility issues between VTST and VASP 6.4.3? I believe I am encountering the same issue others have mentioned in this thread.

Best regards,

Reza.

[graeme]

I should have this done tonight - sorry for the delay.

[graeme]

ok, done

[graeme]

wait - bug, give me another day

[hajgato]

Not sure what is the status of this. Do we have a bugfix?