time limit

[李自]

Good morning ,'m having a problem doing DMC calculations when block is set to 100 and steps is set to 102400. The calculation stopped on the 26th block, and the error reported was Time limit reached for DMC, which is the time limit set internally by qmcpack?and how can I deal with it?

Best regards.

[Paul R. C. Kent]

See https://qmcpack.readthedocs.io/en/develop/input_overview.html#time-limits

Use either max_seconds (batched drivers) or maxcpusecs . There are examples of these in the tests (grep -R -n -i max_seconds qmcpack/tests/*).

I recommend trying a small value to verify the code aborts before doing a long production run with a different value.

[李自]

Thank you for your reply and recommendation, it  help me a lot really