Hello,
I saw R158 of VTST includes changes for VASP 5.4.1 support, but the download still includes two patches for 5.3.2. Could you clarify if VTST supports 5.4.1 and also what the proper steps for compilation are?
My understanding currently is:
1. overwrite VASP's src/neb.F with VTST's neb.F
2. copy all other .F files to VASP's src/
3. patch main.F with vasp-5.3.2-main.patch
4. patch main_mpi.F with vasp-5.3.2-mpmd.patch
5. run 'mkbdrpro.pl bdr_changes' in VASP's src/
6. modify the makefile to add additional .o files before chain.o (<-- can't find where to do this in 5.4.1 since build system changed)
7. compile as normal
I'd be very grateful for any insight/guidance.
Best regards,
Matthew
Question regarding VASP 5.4.1
Moderator: moderators
Re: Question regarding VASP 5.4.1
Hello Matthew,
please compile without step 3,4,5, the patches doesn't work for new vasp.
for step 6, add .o file in src/.objects
Zhiyao
please compile without step 3,4,5, the patches doesn't work for new vasp.
for step 6, add .o file in src/.objects
Zhiyao
Re: Question regarding VASP 5.4.1
Hi Zhiyao,
Many thanks for the reply, I'll try the compilation as instructed. Just to check, can you confirm VTST (specifically NEB/climbing NEB) will still function correctly even without the patches to main.F/main_mpi.F? (I wasn't sure what the patches did so just wanted to make sure.)
Alternatively, are there any tests available to run after compilation to check everything works as intended?
Edit: can confirm it seems to compile fine following your instructions. (I missed the .objects file the first time I was looking for it since it was invisible on my system, so thanks for the tip!)
Many thanks for the reply, I'll try the compilation as instructed. Just to check, can you confirm VTST (specifically NEB/climbing NEB) will still function correctly even without the patches to main.F/main_mpi.F? (I wasn't sure what the patches did so just wanted to make sure.)
Alternatively, are there any tests available to run after compilation to check everything works as intended?
Edit: can confirm it seems to compile fine following your instructions. (I missed the .objects file the first time I was looking for it since it was invisible on my system, so thanks for the tip!)
Re: Question regarding VASP 5.4.1
Hi Matthew,
So for as I know, the vtstcode functions normal with vasp5.4.1. If you see any abnormal behavior, please report it here.
The patch for main_mpi.F is only for vasp working with our eon code.
There is no test cases for the vtstcode right now, I think it is a good idea to include one.
Zhiyao
So for as I know, the vtstcode functions normal with vasp5.4.1. If you see any abnormal behavior, please report it here.
The patch for main_mpi.F is only for vasp working with our eon code.
There is no test cases for the vtstcode right now, I think it is a good idea to include one.
Zhiyao
Re: Question regarding VASP 5.4.1
Hello,
Can you give an example of output files of successful run using 5.4.1 ? In my post here viewtopic.php?f=2&t=1696 , Prof. Graeme said that the VTSTTools is not linked into VASP. My understanding so far, I have followed the instruction above from Mr. Zhiyao.
Tommy
Can you give an example of output files of successful run using 5.4.1 ? In my post here viewtopic.php?f=2&t=1696 , Prof. Graeme said that the VTSTTools is not linked into VASP. My understanding so far, I have followed the instruction above from Mr. Zhiyao.
Tommy
Re: Question regarding VASP 5.4.1
Dear Prof. Grimme and other VTST developers,
I am using vasp 5.4.1 and vtst 158, I have followed the instruction above and in my understanding, compiled successfully. However, after running an SSNEB test, it doesn't seem to converge. Prof. Graeme said that the TST is not linked to VASP. I installed the VTST as follows:
1.change the src/main.F . Replace
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)
2. copy vtstcode/* to src/
3. edit src/.objects . Add
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 \
before chain.o \
4. Compile as normal (I used mpifort)
Please find the attached log file of the compilation, whether I made mistakes or not. Your helps are greatly appreciated.
I am using vasp 5.4.1 and vtst 158, I have followed the instruction above and in my understanding, compiled successfully. However, after running an SSNEB test, it doesn't seem to converge. Prof. Graeme said that the TST is not linked to VASP. I installed the VTST as follows:
1.change the src/main.F . Replace
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)
2. copy vtstcode/* to src/
3. edit src/.objects . Add
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 \
before chain.o \
4. Compile as normal (I used mpifort)
Please find the attached log file of the compilation, whether I made mistakes or not. Your helps are greatly appreciated.
- Attachments
-
- all.log
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Re: Question regarding VASP 5.4.1
That build looks fine to me.