UT theoretical chemistry code forum

Hey all,

I have two questions by concerning VTST code with vasp 5.4.4:

- fistly: I have realized that there is no ml_pyamff.F in vtstcode-184.tgz. So, will I get problems if I try to compile without it? I have in mind that this is important since this is mentioned in makefile in src, such as "LIB= lib parser ... pyamff_fortran" in agreement with installation instructions.

- secondly: about the instruction "Find the variable SOURCE, which defines which objects will be built, and add the following objects before chain.o:", I did not found this "SOURCE" variable. In my makefile in src the chain.o mentioned appears only in flags below:

vasp: $(OBJS) $(FFT3D) $(INC) main.o
$(FCL) -o vasp $(OBJS) main.o $(FFT3D) $(LLIB) $(LINK)
main.o : main$(SUFFIX)
$(FC) $(FREE) $(FFLAGS) $(DEBUG) $(INCS) -c $*$(SUFFIX)

Could someone help me with this, please?
Thank you.

Hello,

The download file version was not updated. I just updated the download file so you should be able to get the vtstcode-188.tgz. If you can use svn command, you can also try "svn co http://theory.cm.utexas.edu/svn/vtstcode" in your terminal. If you want to use the version of 184 that you already have, you can remove pyamff_fortran in your LIB, i.e., "LIB= lib parser".

For your second question, you should check .objects file. Try opening .objects file in your vasp src directory and follow the instruction. Here again, if you want to use the version of 184, you should list following object files before chain.o:
bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
fire.o lanczos.o neb.o qm.o \
opt.o

I hope this answer your questions, but please let me know if you still can't compile your vasp with our vtstcode!

Thanks,
Jiyoung

Hi Jiyoung

Thank you for your reply.
I have follwed your instructions. The compilation was going well but in a particular step I got the following error:
instanton.F(57): error #6580: Name in only-list does not exist or is not accessible. [RANE]
USE random_seeded, ONLY: RANE
-------------------------------^

Do you know what is happening?

That is strange since the instanton.F file was properly included into src/ directory, as well as bbm.F cg.F dimer.F dynmat.F instanton.F lbfgs.F neb.F sd.F bfgs.F chain.F dynamic.F fire.F lanczos.F ml_pyamff.F opt.F qm.F, and finally, the pyamff_fortran directory.

Taking advantage this post, my makefile in src gives the LIB=lib parser pyamff_fortran
And the .objects the instructions from vtst website was followed, such as

(...)
hamil_rot.o \
bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
fire.o lanczos.o neb.o qm.o \
pyamff_fortran/*.o ml_pyamff.o \
opt.o \
chain.o \
dyna.o \
k-proj.o \
(...)

This chain.o is the first one. But there is another one almost in the end of the file. Anyway, I have included the lines previously the first one.
Thanks

guedessobrinho wrote:
> Hi Jiyoung
>
> Thank you for your reply.
> I have follwed your instructions. The compilation was going well but in a
> particular step I got the following error:
> instanton.F(57): error #6580: Name in only-list does not exist or is not
> accessible. [RANE]
> USE random_seeded, ONLY: RANE
> -------------------------------^
>
> Do you know what is happening?
>
> That is strange since the instanton.F file was properly included into src/
> directory, as well as bbm.F cg.F dimer.F dynmat.F instanton.F
> lbfgs.F neb.F sd.F bfgs.F chain.F dynamic.F fire.F lanczos.F
> ml_pyamff.F opt.F qm.F, and finally, the pyamff_fortran directory.
>
> Taking advantage this post, my makefile in src gives the LIB=lib parser
> pyamff_fortran
> And the .objects the instructions from vtst website was followed, such as
>
> (...)
> hamil_rot.o \
> bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
> fire.o lanczos.o neb.o qm.o \
> pyamff_fortran/*.o ml_pyamff.o \
> opt.o \
> chain.o \
> dyna.o \
> k-proj.o \
> (...)
>
> This chain.o is the first one. But there is another one almost in the end
> of the file. Anyway, I have included the lines previously the first one.
> Thanks

I have compiled the code by using the vtstcode5 directory files. Appearently, it was good!
So, do not consider my last question.
I am going ahead to perform my first attempts on NEB.
Thank you;