On Sat, Jan 08, 2022, Yi Ren wrote:
>
>I encountered a rare problem while using the minimization function,
>I was trying to perform the minimization by using pmemd.cuda
>But the rendered .rst file is corrupted and unreadable, which stopped me
>from the subsequent works.
>
>May anyone help me to have a look at the attached file and identify the problem?
What you attached is clearly not a restart file. Some questions:
1. Did the mdout file offer any hints? Did the minimization conclude
correctly?
2. I'd double-check all your filenames: is it possible you are using the
same name twice?
3. Run a (shortish) minimization with a CPU version. If you have large
initial gradients, the GPU version can fail. (But maybe this is not the
problem, depending on the answer to question 1 above.)
....dac
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Received on Sat Jan 08 2022 - 06:00:02 PST
