Hi,
I have a little bit confusion about the entropy calculation using perl
script and MMPBSA.py.MPI
I did some calculation in the past using perl script in just 1 CPU and
calculation took about 30 days on 1 CPU where I re-submitted all those
calculation using MMPBSA.py.MPI in 4CPU (4 threads) and the progress I can
see is much slower than perl. I am not sure about the iterations used in
default input file for sander ( all such files have been deleted from perl
calculation), By default, are we using more cycles in python script than
perl ? After 11 days of calculation for the same number of snapshots (500) I
can see
Starting nmode calculations...
master thread is calculating 123 frames
calculating complex for frame number 0
*
*
up to
calculating complex for frame number 51
If it will run for 500 snapshots like this then I suppose it will take more
time than one CPU ? Can anyone let me know the reason, why is it taking more
time ?
..Sincerely
mish
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jan 03 2011 - 04:30:04 PST
