Hi,
I'm doing molecular dynamics on a 168 atoms system with a 20 A vacuum. To speed up my calculations, I set ALGO = Fast tag in INCAR, but surprisingly VASP crashes momentarily!. I have done a full ionic relaxation with ISIF= 3 on both the unit cell as well as the slab with EDIFF = 10-6 and quite sufficient NSW. Also, I tried MIXMAX, IWAVPR, POTIM= 0.01/ 0.5 instead of 1. However, none of them helped solve the problem.
Does anyone have any suggestions?
#VASP #DFT #MolecularDynamics #Atomicsimulation
Dear Mohammad, It produces a countless number of "core.**" files, which I think is due to memory shortage. It only works with ALGO = All, which does not add much to the speed (at least in my case).
Dear Amir Eskanlou , it might be either due to your MPI setting or limited resources. Do the following tests:
1: Run the program on a single core and see if it crashes again. If not, you may need to choose a proper NPAR in your INCAR file.
2: Check your .bashrc file at home directory and search for the line starting with ulimit -s, if it does not exist or is something other than "ulimit -s unlimited" then change it to "ulimit -s unlimited".
Hope one of these two tricks solves your problem.
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