Queries about input and output files, running specific calculations, etc.
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tiger11212
#1
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by tiger11212 » Wed Jan 25, 2012 1:29 am
Hi, all vasp users
I would like to do the molecular dynamics using vasp. The time time is 20 ps. The computation was shut off at 15 ps because of some reasons.
I would like to restart my calculation picking up previous 15 ps trajectory. How should i do? Will the recalculation results overwrite or append to previous outputs? Of course, I hope it appended to the previous outputs. Thanks
Yongping
Last edited by tiger11212 on Wed Jan 25, 2012 1:29 am, edited 1 time in total.
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tlchan
#2
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by tlchan » Sat Jan 28, 2012 4:53 am
The VASP
manual mentions how to restart a MD simulation. Bsaically, copy CONTCAR to POSCAR. You can save a copy of your generated output somewhere else.
Last edited by tlchan on Sat Jan 28, 2012 4:53 am, edited 1 time in total.