POTIM=0.2/ "working-node" restarts/ ISIF=2/Selective dynamics mode
Posted: Wed Sep 25, 2013 2:29 pm
Dear Users,
Do you have any experience related to the choice of lower value of POTIM=0.2 (default 0.5, vasp 5.2.12) and that perhaps restarts the "working-node" ??
I did such calculations using POTIM=0.5 and even up to as many as NSW (IBRION=2) steps were completed, I had no problem.
Now, I have changed only one thing POTIM=0.2 in another directory for the same system (quite heavy includes vacuum), and I am facing such problem, where working-node is restarting after some (10 to 15 or may be later, very randomly ) cycles, again and again!!
Thank you very much for your comments,
Regards
Tilak
<span class='smallblacktext'>[ Edited ]</span>
Do you have any experience related to the choice of lower value of POTIM=0.2 (default 0.5, vasp 5.2.12) and that perhaps restarts the "working-node" ??
I did such calculations using POTIM=0.5 and even up to as many as NSW (IBRION=2) steps were completed, I had no problem.
Now, I have changed only one thing POTIM=0.2 in another directory for the same system (quite heavy includes vacuum), and I am facing such problem, where working-node is restarting after some (10 to 15 or may be later, very randomly ) cycles, again and again!!
Thank you very much for your comments,
Regards
Tilak
<span class='smallblacktext'>[ Edited ]</span>