Hi, Everyone,
I'm simulating a infinite polymer and so I set "pbc=full". After I shift
some atoms by box size, the energy minimization just broke down. The error
message is just like the following:
Fatal error: ci = -2147483648 should be in 0 .. 1457.
Everything is OK before the shift.
Then where might be the problem?
And still I donot know the details of "pbc=full". What's the difference
between "pbc=full" and "pbc=xyz"? As I guess the problem might be from here.
Thanks in advance.
Yours Sincerely,
WU Yanbin
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