VASP Forum

Dear all, I hope you are well. I am new to VASP and also on-the-fly
simulation methods, I was trying to run my simulation however, i have two
issues. firstly, I am unable to run the simulation at a higher number of
core, I had initially assume this was due to lack of memory issue but that
did not solve the issue, the only way I was able to get it to start running
was by decreasing the simulation to 1 core. Secondly, whilst running the
simulation, i came across these issues as well:

DAV: 24 -0.941385358407E+04 -0.25654E-04 -0.70247E-06 7336
0.438E-03 0.410E-03
DAV: 25 -0.941385359527E+04 -0.11196E-04 -0.51861E-06 6784
0.270E-03 0.213E-03
DAV: 26 -0.941385360015E+04 -0.48841E-05 -0.19369E-06 5432
0.166E-03 0.249E-03
DAV: 27 -0.941385360242E+04 -0.22684E-05 -0.75264E-07 4776
0.142E-03 0.124E-03
DAV: 28 -0.941385360348E+04 -0.10589E-05 -0.69777E-07 4800
0.105E-03 0.139E-03
DAV: 29 -0.941385360398E+04 -0.50099E-06 -0.47129E-07 4784
0.856E-04

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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ###
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| E R R R R O O R R ### ### ###
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| E R R R R O O R R ### ### ###
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| EEEEE RRRRRR RRRRRR O O RRRRRR # # #
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| E R R R R O O R R
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| E R R R R O O R R ### ### ###
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| EEEEEEE R R R R OOOOOOO R R ### ### ###
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| Unsupported xc functional, please specify VDW_A1, VDW_A2, and
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| VDW_S8 in the INCAR file.
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----
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i am not sure where to move on from here and I'd be happy to share you my
input files.

Thank you so much in advance for your help!

Dear stefani_setiono,

It is rather difficult to give recommendations without seeing what kind of calculation you are trying to run. These two issues don't seem to be related, so perhaps you could provide input/output files for each corresponding issue. Please see the guidelines on how to provide the files.

Best wishes,
Alexey

Dear Alexey,
thank you so much for replying. The main issue I am having right now is that I am unable to run the simulation without it stopping suddenly. I think that this might be due to memory issue but I was unable to fix this.

attached are all my input files and the important output files.

Many thanks,
Stefani

Thank you for sending the files. It does look like this job is running out of memory. As far as I see, you are trying to run it on 8-core machine with 64 Gb? Could you run it on a machine with more memory?

Hi Alexey,
thanks for the reply! I have tried but the job took too long in the queue to start... I was wondering if there is a way to gauge how much memory i might need... Other than that, could it perhaps be that my structure with 1980 atoms is too big for this method?

You can find how the required memory is estimated on our wiki.
In your ML_LOGFILE I see that the estimated memory is around 58 Gb per MPI rank. How much memory do you have on your machine?

I tried to run your job and found out that it requires over 1Tb of memory. However, I was able to reduce it to just under 1Tb by building VASP with the shared memory support. You need to add the following lines in your makefile.include:
-Duse_shmem
and
OBJECTS_LIB+= getshmem.o

However, training on such a large structure will be a long calculation. So you should try to reduce the structure for training the force-field. Your structure looks like some type of MOF system. Maybe there is a way to reduce the structure to just one unit with a few hundred atoms. Furthermore, right now you are using the default 1500 reference configurations, which is most likely not going to be enough for an accurate fore-field. You should consider that you will need over 5000 configurations.