Hi all,
I am running a Temperature REMD job with 64 replicas. It's running on a
CPU cluster where I have to split it into several Job steps. I am
observing that some steps slow down to 50% (880 exchange attempts
instead of 2000), even though they are just a continuation of the
previous step. I turned iwrap on since I read that the expanding volume
can cause a slowdown.
I don't really know where to start to look for a the reason here. I'd
appreciate any advice.
Here is the input file:
&cntrl
irest=1, ntx=5,
nstlim=1000, dt=0.002,
ntt=3, gamma_ln=5,
temp0=398.69,
ig=-1,
ntc=2, ntf=2,
ntb=1,
ntpr=5000, ntwx=5000, ntwr=100000,
nmropt=1,
numexchg=2000,
iwrap=1,
/
&wt TYPE='END'
/
DISANG=HYN_chir.dat
Best,
Andy
--
M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Germany
Tel.: +49 89 2180 77059
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Received on Fri Nov 10 2017 - 01:00:02 PST
