hi all ..........
I am a new VASP user. My program terminates itself without relaxing after a few steps. And when I take large no. of atoms like 80 or more the program does not start at all and show error like memory allocation .......
What is the problem? has anybody any idea?
program terminates after few steps
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Isha
program terminates after few steps
Last edited by Isha on Wed Mar 09, 2011 5:29 am, edited 1 time in total.
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admin
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program terminates after few steps
1) termination without relaxing:
please provide a little more information. First of all check: do you have CPU runtime limits on your cluster? maybe it is just a timeout error of your job.
2) memory problems:
if you don't have enough memory to run a job, you can
--) either increase the number of parallel CPUs
--) or reduce the accuracy (ENCUT, PREC)
--) or reduce the number of k-points (please note that the k-grid can be rescaled if you use supercells, to maintain the same k-mesh density)
please provide a little more information. First of all check: do you have CPU runtime limits on your cluster? maybe it is just a timeout error of your job.
2) memory problems:
if you don't have enough memory to run a job, you can
--) either increase the number of parallel CPUs
--) or reduce the accuracy (ENCUT, PREC)
--) or reduce the number of k-points (please note that the k-grid can be rescaled if you use supercells, to maintain the same k-mesh density)
Last edited by admin on Thu Mar 17, 2011 10:39 am, edited 1 time in total.