VASP 6.3.0 crashes several nodes on lonestar 6-Update

[nicholas_dimakis1]

Hello

I am running a job on the TACC lonestar 6 supercomputer and it seems that VASP suddenly uses 150 GB of RAM from 50 GB before, leading the crashing some of the nodes. All files are attached. The structure contains 142 atoms and the run is for band structure calculations.

I am using VASP 6.3.0 and use 20 nodes with 640 CPUs in total.

Thank you-Nick

[martin.schlipf]

I think the 150Gb is expected. In the OUTCAR file it reports ~5Gb per core and you use 32 cores per node. If you want to reduce the memory, you can reduce the number of KPOINTS by splitting the band structure calculation into multiple separate runs for the different lines. KPAR also leads to increased memory demand, so you may want to replace it with NCORE instead.

Code: Select all

 total amount of memory used by VASP MPI-rank0  5551890. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :    4339312. kBytes
   fftplans  :      28532. kBytes
   grid      :     250149. kBytes
   one-center:       4416. kBytes
   wavefun   :     899481. kBytes

Also, I found 2 issues in your INCAR file: You use a tab instead of spaces after LSCALAPACK so that this tag is ignored. You give the ICHARG tag twice. Note that VASP prints warnings about both these issues to the output.

One last thing: Do you expect the system to be magnetic? If not you should not set ISPIN = 2 then the calculation will be twice as efficient.