UT theoretical chemistry code forum

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.

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.

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)

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

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.

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

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

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

Dear graeme,

So far, has this problem been solved or not?

Regards,
Zhao

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

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.

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

ok, done

wait - bug, give me another day

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