[AMBER] Restart problems with pmemd.cuda

From: Fabrício Bracht <bracht.iq.ufrj.br>
Date: Mon, 13 Jun 2011 12:42:04 -0300

I have had this problem more than once now. I am using the latest
version of amber and ambertools to run molecular dynamic simulations
with cuda. Everytime I kill the pmemd.cuda job before the end of the
calculation, the job won't restart from the rst file. I have solved
the problem once by creating a new restart file using ptraj, but this
does not work every time. Once I use the command "pmemd.cuda
-.....inputfiles with the rst restart file...etc", no error message
comes out. The output file .out simply stops being generated and the
info file shows no sign of error at all.
Has anyone had this problem before? Is there a way to solve it?

Thank you
Fabrício Bracht

AMBER mailing list
Received on Mon Jun 13 2011 - 09:00:03 PDT
Custom Search