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On 18/06/2011 10:36 AM, E. Nihal Korkmaz wrote:
<blockquote
cite="mid:BANLkTikYuFc-zh+ruAkfJxMWRJ2-76eS2w@mail.gmail.com"
type="cite">Thanks for the reply. <br>
<br>
Would that cause any problems in the simulation?</blockquote>
<br>
No.<br>
<br>
<blockquote
cite="mid:BANLkTikYuFc-zh+ruAkfJxMWRJ2-76eS2w@mail.gmail.com"
type="cite"> It says force 154.9%, does that mean it is applying
the wrong force?</blockquote>
<br>
No, it means calculating the forces is taking an amount of time that
is significantly different from a calculation that had ideal load
balance.<br>
<br>
<blockquote
cite="mid:BANLkTikYuFc-zh+ruAkfJxMWRJ2-76eS2w@mail.gmail.com"
type="cite">Is it safe to proceed to simulation like that?<br>
</blockquote>
<br>
Yes. Whether you care about efficiency vs throughput is your call to
make.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:BANLkTikYuFc-zh+ruAkfJxMWRJ2-76eS2w@mail.gmail.com"
type="cite">Thanks,<br>
Nihal<br>
<br>
<div class="gmail_quote">On Thu, Jun 16, 2011 at 9:54 PM, Mark
Abraham <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
<div text="#000000" bgcolor="#ffffff">
<div class="im"> On 17/06/2011 12:44 PM, E. Nihal Korkmaz
wrote:
<blockquote type="cite">Hi all,<br>
<br>
I am trying to run GB model simulation of a small
protein. I keep getting these errors for every step
printed to the log file.<br>
<br clear="all">
DD load balancing is limited by minimum cell size in
dimension X<br>
DD step 35999 vol min/aver 0.799! load imb.: force
154.9%<br>
</blockquote>
<br>
</div>
Not all systems can efficiently parallelize on arbitrary
numbers of processors for a given implementation. There's an
analysis at the top of the .log file that describes the
issues leading to the minimum cell size. Possibly there's an
issue there, but more likely you've got not enough work for
your processors.<br>
<font color="#888888"> <br>
Mark</font>
<div>
<div class="h5"><br>
<br>
<blockquote type="cite">Below i copied my mdp
parameters. I'd appreciate any suggestion to help me
fix this.<br>
<br>
Thanks,<br>
Nihal<br>
<br>
<br>
integrator = sd<br>
tinit = 0<br>
dt = 0.002<br>
nsteps = 5000000<br>
simulation_part = 1<br>
init_step = 1 %start from 5ns<br>
<br>
<br>
nstxout = 5000<br>
nstvout = 5000<br>
nstenergy = 500<br>
nstxtcout = 500<br>
nstlog = 500<br>
<br>
xtc_grps = System<br>
energygrps = System<br>
comm_mode = Linear<br>
; neighbor searching and vdw/pme setting up<br>
nstlist = 10<br>
ns_type = grid<br>
pbc = xyz<br>
rlist = 2.0<br>
<br>
coulombtype = pme<br>
fourierspacing = 0.1<br>
pme_order = 6<br>
rcoulomb = 2.0<br>
<br>
vdwtype = Cut-off<br>
rvdw_switch = 1.0<br>
rvdw = 2.0<br>
<br>
; cpt control<br>
tcoupl = Berendsen<br>
tc-grps = System<br>
tau_t = 0.1<br>
ref_t = 300.0<br>
Pcoupl = Berendsen<br>
pcoupltype = isotropic<br>
tau_p = 1.0<br>
compressibility = 4.5e-5<br>
ref_p = 1.0<br>
<br>
; velocity & temperature control<br>
gen_vel = yes<br>
gen_temp = 300.0<br>
annealing = no<br>
constraints = hbonds<br>
constraint_algorithm = lincs<br>
morse = no<br>
<br>
<br>
-- <br>
Elif Nihal Korkmaz<br>
<br>
Research Assistant <br>
University of Wisconsin - Biophysics <br>
Member of Qiang Cui & Thomas Record Labs<br>
1101 University Ave, Rm. 8359<br>
Madison, WI 53706<br>
Phone: <a moz-do-not-send="true"
href="tel:608-265-3644" value="+16082653644"
target="_blank">608-265-3644</a><br>
Email: <a moz-do-not-send="true"
href="mailto:korkmaz@wisc.edu" target="_blank">korkmaz@wisc.edu</a><br>
<br>
<br>
</blockquote>
<br>
</div>
</div>
</div>
<br>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
Elif Nihal Korkmaz<br>
<br>
Research Assistant <br>
University of Wisconsin - Biophysics <br>
Member of Qiang Cui & Thomas Record Labs<br>
1101 University Ave, Rm. 8359<br>
Madison, WI 53706<br>
Phone: 608-265-3644<br>
Email: <a moz-do-not-send="true" href="mailto:korkmaz@wisc.edu"
target="_blank">korkmaz@wisc.edu</a><br>
<br>
<br>
</blockquote>
<br>
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