UT theoretical chemistry code forum

Dear professor,
I am a beginner of VASP. I tried to compile VTST-182 with VASP 5.4.4. However, I run into a problem during the compilation of instanton.F file. I got the error below:

mpiifort -free -names lowercase -assume byterecl -w -O2 -xHOST -I/opt/intel/compilers_and_libraries_2019.1.144/linux/mkl/include/fftw -c instanton.f90
instanton.F(57): error #6580: Name in only-list does not exist or is not accessible. [RANE]
USE random_seeded, ONLY: RANE
-------------------------------^
instanton.F(208): error #6580: Name in only-list does not exist or is not accessible. [RANE]
USE random_seeded, ONLY: RANE
-------------------------------^
instanton.F(433): error #6404: This name does not have a type, and must have an explicit type. [RANE]
w(i,j,im)=rane()-0.5_q
----------------------------^
compilation aborted for instanton.f90 (code 1)
make[2]: *** [instanton.o] Error 1
make[2]: Leaving directory `/root/chem/vasp.5.4.4/build/std'
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/root/chem/vasp.5.4.4/build/std'
make: *** [std] Error 2

FYI, I am using centOS 8 stream with Intel_Parallel_Studio_XE.

Could you please help me with this problem?

Thank you!

GingerF

For version of vasp < 6, I have the vtstcode in subdirectories. In your case with vasp 5.4.4, use the files in the vtstcode5 subdirectory.

Hi graeme,

Thank you very much for your prompt response!

I successfully compiled the VTST using the files in the vtstcode5 subdirectory and it worked nicely.

Thanks again!

Best regards,

GingerF

fantastic!

graeme wrote:
> For version of vasp < 6, I have the vtstcode in subdirectories. In your
> case with vasp 5.4.4, use the files in the vtstcode5 subdirectory.

when I encouter the same error, Should I use the patch file under the vtstcode5 subdirectory too ?
I mean "patch -p0 < vasp-5.4.4-mpmd.patch"

If you are just trying to compile the vtstcode into your version of vasp, you do not need a patch. Instead, you just need to copy the vtstcode files into your vasp source directory and then modify the .objects file as described here: https://theory.cm.utexas.edu/vtsttools/ ... ation.html

If you are using vasp.6.x, use the source files in the main vtstcode directory. If you have vasp<6, choose the appropriate subdirectory to get the source files.

Thank you for your response, graeme. have a nice day. ^_^

Hi
I recently build the VTST with VASP 6.3.0, and try an NEB calculation with IOPT = 1, IBRION = 3 and POTIM = 0. But it is not prompting the VTST optimizer IOPT=1 , rather it just uses the vasp inbuilt IBRION =3 with no update in the ionic step as POTIM =0. So how can i confirm that VTSTtool was built properly in VASP though there was no error during the compilation?
Thank you
Regrads
Riyaz

One more thing, I could not do this change as it give me an error in the compilation. so I built the VTST without this modification.

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

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

It looks to me as if you don't have our vtstcode copied to your source code directory. The change in main.F will correspond to a change in the CHAIN_FORCE call in our chain.F file. Following the directions here, https://theory.cm.utexas.edu/vtsttools/ ... ation.html , you need to copy our vtst code into the source directory, modify the object list, make the small change to main.F and then you should be good to go.

thank you for the reply, yes the VTST tool was not compiled correctly and the change in main.F was giving an error. So what I did was compiled again by changing the main.F file, but this time I run the 'make veryclean' command before compilation and the compilation was completed smoothly.

graeme wrote:
> It looks to me as if you don't have our vtstcode copied to your source code
> directory. The change in main.F will correspond to a change in the https://vidmateapp.win
> CHAIN_FORCE call in our chain.F file. Following the directions here,
> https://theory.cm.utexas.edu/vtsttools/ ... ation.html , you need to copy
> our vtst code into the source directory, modify the object list, make the
> small change to main.F and then you should be good to go.

Thanks for the link, I am finally able to vtst code properly. It helped safe a lot of time

graeme wrote:
> For version of vasp < 6, I have the vtstcode in subdirectories. In your
> case with vasp 5.4.4, use the files in the vtstcode5 subdirectory.

Thank you for your usefull response.
I got the same problem and after reading your reply I successfully compiled the VTST using the files in the vtstcode5.