Hi every one,
I am running REMD on 128 processors with 10706 atoms implicitly and just getting 1.1ns/day.
Is it normal that such calculation run so slow?
Or can there be a possibility of some fault in my script?
Here is what I am using
&cntrl
irest=1, ntx=5,
nstlim=100, dt=0.004,
ntt=3, gamma_ln=50.0,
temp0=XXXXX, ig=RANDOM_NUMBER,
ntc=2, ntf=2, nscm=1000,
ntb=0, igb=5,
cut=999.0, rgbmax=15.0,
ntpr=100, ntwx=1000, ntwr=100000,
nmropt=1,
numexchg=100000,
saltcon=0.2,
/
&wt TYPE='END'
/
DISANG=WT_chir.dat
Thanking you,
-AT
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Received on Tue Jan 24 2017 - 11:00:03 PST
