Dear friends,
I am running pmemd.cuda.MPI for a system with approximately 1/2 million
atoms with dna and wate, After energy min and equilibration, I tried to do
production run with constant pressure (flag : ntb =2 ntp =1) but its
giving error *** in the restart file and energy values in output file after
running few steps (~ 30 ps). The same job with same input files is running
well in cpu version of pmemd (pmemd.mpi).
Earlier the same system I ran with constant volume simulation (ntb = 1 ) in
gpu with same pmemd.cuda.MPI and it ran well.
So there is some problem with pmemd.cuda.MPI with npt simulation !!!
Can anyone assure me.
I have applied the latest bugfixes to amber 12 amber (Version 12.2) dated
(01/10/2013) for both cpu and gpu.
Looking forward for some constructive comments from amber community .
Thanks for your kind attention.
--
*With Regards,
HIMANSHU JOSHI
Graduate Scholar, Center for Condense Matter Theory
Department of Physics IISc.,Bangalore India 560012*
ॐ सर्वे भवन्तु सुखिनः सर्वे सन्तु निरामयः।
सर्वे भद्रणिपश्यन्तु मा कश्चिद्दुःख भाग भवेत्॥
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Received on Wed Apr 17 2013 - 11:30:02 PDT
