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<DIV>Hi, everyone.</DIV>
<DIV>Hi, David.</DIV>
<DIV> Following your suggestion, I did some benchmark test for
GROMACS and NAMD while HT on or off. I don't know is there any corresponding
benchmark for GROMACS and NAMD or Charmm. As I know little about Gromacs, I can
not do a homologous test for them. So I just simply compare the
standard GROMACS DPPC and NAMD APOA1 benchmarks. About 92K atoms in
the APOA1 system and A 2fs timestep was used. </DIV>
<DIV>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman">DPPC</FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'"><FONT
face="Times New Roman">
CPUs
(Mnbf/s)<SPAN
style="mso-tab-count: 2">
</SPAN>(GFlops) (ps/NODE hour) (NODE hour/ns) Efficiency<?xml:namespace prefix =
o ns = "urn:schemas-microsoft-com:office:office"
/><o:p></o:p></FONT></SPAN><SPAN lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman"><SPAN style="mso-tab-count: 2"><SPAN lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT face="Times New Roman">HT
Off </FONT></SPAN></SPAN>
1:
<SPAN
style="mso-tab-count: 1"></SPAN>18.722 675.081<SPAN
style="mso-tab-count: 2">
</SPAN>5.781<SPAN
style="mso-tab-count: 2"> </SPAN>172.968<SPAN
style="mso-tab-count: 4"> </SPAN>1<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt 21pt; LAYOUT-GRID-MODE: char; TEXT-INDENT: 21pt; LINE-HEIGHT: 125%; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体">
2:<SPAN style="mso-spacerun: yes"> </SPAN>33.221<SPAN
style="mso-tab-count: 2"> </SPAN>1.198<SPAN
style="mso-tab-count: 2"> </SPAN>10.256<SPAN
style="mso-tab-count: 2"> </SPAN>97.500<SPAN
style="mso-tab-count: 3"> </SPAN><SPAN
style="mso-tab-count: 1"></SPAN>0.8870<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt 21pt; LAYOUT-GRID-MODE: char; TEXT-INDENT: 21pt; LINE-HEIGHT: 125%; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体">
4:<SPAN style="mso-spacerun: yes"> </SPAN>39.605<SPAN
style="mso-tab-count: 2"> </SPAN>1.428<SPAN
style="mso-tab-count: 2"> </SPAN>12.224<SPAN
style="mso-tab-count: 2"> </SPAN>81.806<SPAN
style="mso-tab-count: 4">
</SPAN>0.5286<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt 21pt; LAYOUT-GRID-MODE: char; TEXT-INDENT: 21pt; LINE-HEIGHT: 125%; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体">
8:<SPAN style="mso-spacerun: yes"> </SPAN>49.064<SPAN
style="mso-tab-count: 2"> </SPAN>1.770<SPAN
style="mso-tab-count: 2"> </SPAN>15.145<SPAN
style="mso-tab-count: 2"> </SPAN>66.028<SPAN
style="mso-tab-count: 4">
</SPAN>0.3275</SPAN><SPAN lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"></P><o:p></o:p></SPAN>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><o:p><SPAN
lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><SPAN
lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体">HT
on </SPAN></SPAN></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%; TEXT-ALIGN: left; mso-pagination: widow-orphan"
align=left><SPAN lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><o:p><SPAN
lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><SPAN
lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><SPAN
lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><SPAN
lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"> 2:
26.032<SPAN style="mso-tab-count: 2"> </SPAN>939.268<SPAN
style="mso-tab-count: 1"> </SPAN>8.045<SPAN
style="mso-tab-count: 2"> </SPAN>124.306<SPAN
style="mso-tab-count: 3">
</SPAN>0.6958</SPAN><SPAN lang=EN-US
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><BR><FONT
face="Times New Roman"> 4:
<SPAN style="mso-tab-count: 1">
</SPAN>33.108 <SPAN
style="mso-tab-count: 1"> </SPAN>1.195 <SPAN
style="mso-tab-count: 1">
</SPAN>10.221 <SPAN
style="mso-tab-count: 1"> </SPAN>97.833<SPAN
style="mso-tab-count: 4">
</SPAN>0.4421<BR>
8: <SPAN
style="mso-tab-count: 1">
</SPAN>42.312 <SPAN
style="mso-tab-count: 1"> </SPAN>1.528 <SPAN
style="mso-tab-count: 1">
</SPAN>13.072 <SPAN
style="mso-tab-count: 1"> </SPAN>76.500<SPAN
style="mso-tab-count: 4">
</SPAN>0.2827</FONT></SPAN></SPAN> </SPAN></SPAN> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman">Apoa1 (NAMD)<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman">HT off<SPAN
style="mso-tab-count: 2">
</SPAN>CPUs node second/step<SPAN
style="mso-tab-count: 2">
</SPAN>(ps/NODE hour) <SPAN
style="mso-tab-count: 1">
</SPAN>Efficiency<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt 42pt; LAYOUT-GRID-MODE: char; TEXT-INDENT: 21pt; LINE-HEIGHT: 125%; mso-para-margin-left: 4.0gd"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman">1:<SPAN
style="mso-tab-count: 2">
</SPAN><SPAN style="mso-tab-count: 1">
</SPAN>3.1571<SPAN
style="mso-tab-count: 4">
</SPAN>2.281<SPAN
style="mso-tab-count: 4">
</SPAN>1<BR> 2:
<SPAN style="mso-tab-count: 1"> </SPAN><SPAN
style="mso-tab-count: 1"> </SPAN>1.6519<SPAN
style="mso-tab-count: 4">
</SPAN>4.359<SPAN
style="mso-tab-count: 4">
</SPAN>0.9555<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt 42pt; LAYOUT-GRID-MODE: char; TEXT-INDENT: 21pt; LINE-HEIGHT: 125%; mso-para-margin-left: 4.0gd"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman">4:<SPAN
style="mso-tab-count: 3">
</SPAN>0.8657<SPAN
style="mso-tab-count: 4">
</SPAN>8.317<SPAN
style="mso-tab-count: 4">
</SPAN>0.9116<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt 42pt; LAYOUT-GRID-MODE: char; TEXT-INDENT: 21pt; LINE-HEIGHT: 125%; mso-para-margin-left: 4.0gd"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman">8</FONT></SPAN><SPAN
style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%; FONT-FAMILY: 宋体; mso-ascii-font-family: 'Times New Roman'; mso-hansi-font-family: 'Times New Roman'">：</SPAN><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman"><SPAN
style="mso-tab-count: 3">
</SPAN>0.4723<SPAN
style="mso-tab-count: 4">
</SPAN>15.244<SPAN
style="mso-tab-count: 4">
</SPAN>0.8354<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman">HT on<SPAN
style="mso-tab-count: 2"> </SPAN>
<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt 42pt; LAYOUT-GRID-MODE: char; TEXT-INDENT: 21pt; LINE-HEIGHT: 125%; mso-para-margin-left: 4.0gd"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman">0.5:<SPAN
style="mso-tab-count: 2"> </SPAN><SPAN
style="mso-tab-count: 1"> </SPAN>3.2170<SPAN
style="mso-tab-count: 4">
</SPAN>2.238<SPAN
style="mso-tab-count: 4">
</SPAN>1.9623<BR> 1:
<SPAN style="mso-tab-count: 1"> </SPAN><SPAN
style="mso-tab-count: 1"> </SPAN>2.0815<SPAN
style="mso-tab-count: 4">
</SPAN>3.459<SPAN
style="mso-tab-count: 4">
</SPAN>1.5164<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt 42pt; LAYOUT-GRID-MODE: char; TEXT-INDENT: 21pt; LINE-HEIGHT: 125%; mso-para-margin-left: 4.0gd"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman">2:<SPAN
style="mso-tab-count: 2">
</SPAN><SPAN style="mso-tab-count: 1">
</SPAN>1.5409<SPAN
style="mso-tab-count: 4">
</SPAN>4.673<SPAN
style="mso-tab-count: 4">
</SPAN>1.0243<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman"><SPAN
style="mso-tab-count: 3">
</SPAN>4:<SPAN
style="mso-tab-count: 3">
</SPAN>0.8668<SPAN
style="mso-tab-count: 4">
</SPAN>8.306<SPAN
style="mso-tab-count: 4">
</SPAN>0.9103<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman"><SPAN
style="mso-tab-count: 3">
</SPAN>8:<SPAN
style="mso-tab-count: 3">
</SPAN>0.4343<SPAN
style="mso-tab-count: 4">
</SPAN>16.578<SPAN
style="mso-tab-count: 4">
</SPAN>0.9084</FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
face="Times New Roman"><o:p> <FONT face=宋体
size=2> Note: The cpu number is the real
number of cpus while HT on.</FONT></o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
size=2><o:p> Now we can see GROMACS is sevral times faster
than NAMD while just use sigle cpu. But NAMD's scaling is very
good and can make advantage of HT. GROMACS's scaling was bad. Is this
performance reasonable? What's the problem?</o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT
size=2><o:p> Best regards.</o:p></FONT></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; LAYOUT-GRID-MODE: char; LINE-HEIGHT: 125%"><SPAN
lang=EN-US style="FONT-SIZE: 12pt; LINE-HEIGHT: 125%"><FONT size=2><o:p>Wenyu
Zhong</o:p></FONT></SPAN></P></DIV>
<BLOCKQUOTE dir=ltr
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 9pt 宋体">----- Original Message ----- </DIV>
<DIV style="BACKGROUND: #e4e4e4; FONT: 9pt 宋体; font-color: black"><B>From:</B>
<A title=zhong.wenyu@163.com href="mailto:zhong.wenyu@163.com">Zhong Wenyu</A>
</DIV>
<DIV style="FONT: 9pt 宋体"><B>To:</B> <A title=wyzhong78@163.com
href="mailto:wyzhong78@163.com">钟 文宇</A> </DIV>
<DIV style="FONT: 9pt 宋体"><B>Sent:</B> Thursday, December 02, 2004 7:31
PM</DIV>
<DIV style="FONT: 9pt 宋体"><B>Subject:</B> [gmx-users] GROMACS parallel
performance(sorry to post again)</DIV>
<DIV><FONT size=2></FONT><BR></DIV>
<DIV><FONT size=2><FONT size=3>>On Tue, 2004-11-30 at 20:24 +0800, Zhong
Wenyu wrote:<BR>></FONT><FONT size=3><I>
Hi,everyone.<BR></I>></FONT><FONT size=3><I> I'm
sorry to post this mail again, but it really disturbed me
and<BR></I>></FONT><FONT size=3><I> I haven't found a solution in the
previous post.<BR></I>></FONT><FONT size=3><I> I am a newbie to gromacs and
have used NAMD for some time. I think</I>></FONT><FONT size=3><I> maybe
Gromacs can do something NAMD can't, So I came into your
area.<BR></I>></FONT><FONT size=3><I> I have
compiled single precision versions of fftw and gromacs
with<BR></I>></FONT><FONT size=3><I> icc. The Cflags used were "-O3 Cip
Cunroll -xN". Now the first problem<BR></I>></FONT><FONT size=3><I>
bothered me was the parallel performance of Gromacs. It
was<BR></I>></FONT><FONT size=3><I> unreasonable on a Xeon 2.4 cluster made
by myself. The OS was Rocks<BR></I>></FONT><FONT size=3><I> 3.2.0 based on
RedHat 3.0EL, network was 1000Mbit ethernet.<BR></I>></FONT><FONT
size=3><I> Hyperthreading was on and it was about 10%-20% faster than off
while<BR></I>></FONT><FONT size=3><I> running namd.<BR></I>></FONT><FONT
size=3><I> The option used like
this:<BR></I>></FONT><FONT size=3><I> grompp -f
grompp.mdp -c conf.gro -p topol.top -po mdout.mdp -np<BR></I>></FONT><FONT
size=3><I> $NSLOTS -shuffle -sort<BR></I>></FONT><FONT
size=3><I> mpirun -np $NSLOTS -machinefile $nodefile
mdrun -s topol.tpr -o<BR></I>></FONT><FONT size=3><I> traj.trr -c
confout.gro -e ener.edr -g md.log<BR></I>></FONT><FONT size=3><I>
benchmarks:<BR></I>></FONT><FONT size=3><I>
Villin:<BR></I>></FONT><FONT
size=3><I>
CPUs (Mnbf/s) (GFlops) (ps/NODE hour) (NODE
hour/ns)<BR></I>></FONT><FONT
size=3><I>
1: 45.429
1.424 345.125
2.897<BR></I>></FONT><FONT
size=3><I>
4: 46.467
1.458 352.941
2.833<BR></I>></FONT><FONT
size=3><I>
8: 29.621 929.329
225.000 4.444<BR></I>></FONT><FONT
size=3><I> DPPC:<BR></I>></FONT><FONT
size=3><I>
CPUs (Mnbf/s) (GFlops) (ps/NODE hour) (NODE
hour/ns)<BR></I>></FONT><FONT
size=3><I>
1: 18.722
675.081 5.781
172.968<BR></I>></FONT><FONT
size=3><I>
8: 33.108
1.195 10.221
97.833<BR></I>></FONT><FONT
size=3><I>
16: 42.312
1.528 13.072
76.500<BR></I>></FONT><FONT size=3><I> Considering
Hyperthreading was on, while CPUs was 4, actually it<BR></I>></FONT><FONT
size=3><I> was 2.<BR></I>></FONT><FONT size=3><I>
The performance was far away from the benchmark on website
of<BR></I>></FONT><FONT size=3><I> Gromacs, and almost as same as a
previous post describing:<BR></I>></FONT><I><FONT size=3> </FONT><A
href="http://www.gromacs.org/pipermail/gmx-users/2004-June/011028.html."><FONT
size=3>http://www.gromacs.org/pipermail/gmx-users/2004-June/011028.html.</FONT></A><FONT
size=3> but<BR></FONT></I><FONT size=3>></FONT><FONT size=3><I> I haven't
seen his solution.<BR></I>></FONT><FONT size=3><I>
What's the problem? How cloud I do? Maybe I should
close<BR></I>></FONT><FONT size=3><I> hyperthreading or recompile Gromacs
or other thing?<BR></I><BR>turn off hyperthreading. compare performance in
ps/day to NAMD.<BR><BR>parallel scaling will be improved in v
4.0<BR><BR>></FONT><FONT size=3><I> Please help me.
<BR></I>></FONT><FONT size=3><I> Thanks a
lot.<BR></I>></FONT><FONT size=3><I> Wenyu Zhong<BR></I>></FONT><FONT
size=3><I>
_______________________________________________<BR></I>></FONT><FONT
size=3><I> gmx-users mailing list<BR></I>></FONT><I><FONT size=3> </FONT><A
href="http://www.gromacs.org/mailman/listinfo/gmx-users"><FONT
size=3>gmx-users at gromacs.org</FONT></A><BR></I><FONT
size=3>></FONT><I><FONT size=3> </FONT><A
href="http://www.gromacs.org/mailman/listinfo/gmx-users"><FONT
size=3>http://www.gromacs.org/mailman/listinfo/gmx-users</FONT></A><BR></I><FONT
size=3>></FONT><FONT size=3><I> Please don't post (un)subscribe requests to
the list. Use the <BR></I>></FONT><I><FONT size=3> www interface or send it
to </FONT><A href="http://www.gromacs.org/mailman/listinfo/gmx-users"><FONT
size=3>gmx-users-request at gromacs.org.</FONT></A><BR></I><FONT size=3>--
<BR>David.<BR>________________________________________________________________________<BR>David
van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<BR>Dept. of Cell
and Molecular Biology, Uppsala University.<BR>Husargatan 3, Box
596, 75124 Uppsala,
Sweden<BR>phone: 46 18 471
4205 fax: 46 18 511
755<BR></FONT><A
href="http://www.gromacs.org/mailman/listinfo/gmx-users"><FONT size=3>spoel at
xray.bmc.uu.se</FONT></A><FONT size=3> </FONT><A
href="http://www.gromacs.org/mailman/listinfo/gmx-users"><FONT size=3>spoel at
gromacs.org</FONT></A><FONT size=3> </FONT><A
href="http://xray.bmc.uu.se/~spoel"><FONT
size=3>http://xray.bmc.uu.se/~spoel</FONT></A><BR></FONT><FONT
size=3>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<BR><BR></FONT></DIV></BLOCKQUOTE></BODY></HTML>