Out of memory issue in VASP.

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Sruthil Lal S B

Dear Mousam Charan Sahu ,

In case if you have not already seen, the following vaspwiki page outlines various sources of such "out of memory" errors.

https://www.vasp.at/wiki/index.php/Not_enough_memory

Mousam Charan Sahu

Thank you Sruthil Lal S B Sruthil for your valuable suggestion. I have tried changing the NCORE and KPAR value but still, the same error persists. Is there any other way ? please suggest.

Mousam Charan Sahu ,

First, check out the amount of memory used by VASP per core in your calculation. You can use the command

grep memory OUTCAR

How much Gb or RAM per core is available in your machine? It is beyond question that, at any stage of the calculation, the memory used by VASP has to be less than the total memory available to you.

If it is permitted, you can also request more memory per core by setting appropriately tags in the workload manager script (job script).

I suggest you to keep KPAR = 1 and increase NPAR (or increase the number of nodes). While setting NPAR follow the guidelines given in https://www.vasp.at/wiki/index.php/NPAR.

At which point into the calculation it fails? If it is towards the end of calculation, it would probably during when VASP writes CHGCAR and WAVECAR. Memory usage spikes when writing these files. To check that ask VASP not to write them (LCHARG and LWAVE). However, I do not know how useful it is going to be. But it worth trying.

In addition, you may encounter memory issues if the VASP is not compiled with support to proper libraries. Check if your version of VASP is compiled with LAPACK or ScaLAPACK libraries. For larger systems ScaLAPACK can reduce the memory burden.