On Thu, Aug 23, 2018, M RCC wrote:
> Am planning to do umbrella sampling, for the following .rst file pmemd.cuda
> returned error as follows
>
> *"PMEMD terminated abnormally"*
Is there no other indication of a problem in the output file? Run a
short simulation on a (serial) CPU, since sometimes one gets better
error messages there than on GPUs.
>
> *&rstiat=-1,-1,r2=9.8691r2a=39.861,rk2:w=1,iresid=1,fxyz=0,0,1,outxyz=1,igr1=276,igr2=50,*
> /
I assume that the above is just misformatting of what your file really
contains (e.g. without the loss of all spaces). If not, you need to fix
that. You could also provide some context: why do you have two files?
what do you expect the differences in output to be?
....dac
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Received on Thu Aug 23 2018 - 05:30:05 PDT
