dear users,
my problem is..
when i am using NVT for rasising temperature in serial version of
AMBER everything is fine but when i am using parallel version with 8
processors..i am getting messages like
***** Processor 2
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
In this slab, Atoms found: 6221 Allocated: 5760
***** Processor 5
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
In this slab, Atoms found: 6499 Allocated: 5760
though md.out file seems to be okay and i don't see any vaccum/bubbles..
so what can be the possible reason ..or how it can be resolved....or
should i take these msg normally due to distribution of jobs
my input file is:
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 10,
ntr = 1,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1,
nstlim = 100000, dt = 0.001
ntpr = 100, ntwx = 100, ntwr = 1000
/
Keep DNA fixed with weak restraints
2.0
RES 1 96
END
END
--
NAJMUL ARFIN
Research Scholar
SCHOOL OF PHYSICAL SCIENCES,
JAWAHARLAL NEHRU UNIVERSITY,
NEW DELHI -110067
+919910040525
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Received on Tue Sep 04 2012 - 04:30:03 PDT
