hi,
i just forgot to add my input file, in case it would be important...
# 1 ns const. press. md; shake
&cntrl
amber7_compat = 0,
imin = 0,
nscm = 1,
ntx = 5, irest = 1,
ntpr = 500, ntwr = 500, ntwx = 1000,
iwrap = 0,
ntf = 2, ntb = 2,
cut = 6,
nstlim = 1000000, dt = 0.001,
ntr = 0, ibelly = 0,
ntt = 1, temp0 = 200,
ntp = 1, pres0 = 1, taup = 1,
ntc = 2, tol = 0.00001,
jfastw = 1, watnam = 'SPC',
owtnm = 'O', hwtnm1 = 'H1', hwtnm2 = 'H2',
nmropt = 0
&end
&ewald
skinnb = 0.4
&end
btw, other things i can see with the binaries on some pentium3 or athlon
clusters. socket (p4) binaries do not have 100% load on processors, but
less...
this could be due to slow network connecting the nodes (but sometimes i
cannot see this behaviour for 3.0.1 binary but it appears for 3.1 for
the same cluster...
or is something from my input forcing the processes to communicate more
than they should and thus decreasing the load on processors?
thanks,
--
Lubos
_._"
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Received on Wed Mar 31 2004 - 11:53:01 PST
