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<DIV><FONT size=2 face=Arial>Hi,</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>running a md simulation with the same tpr file (
using Gromacs 4.5.3 ) on three different platforms ( A: <FONT size=3
face="Times New Roman"> </FONT><FONT color=#000000 size=3
face="Times New Roman"><EM>HP xw8600 Workstation; B: PC with </EM><FONT
face="Liberation Serif, serif"><FONT size=3><FONT color=#000000><EM>Intel CORE 2
DUO processor; C: </EM>IBM Power6 cluster ), I obtained the following
results:</FONT></FONT></FONT></FONT></FONT></DIV>
<DIV> </DIV>
<DIV>on A and B platforms the run is fine,</DIV>
<DIV>on C the run crashes at the first step, returning LINCS errors.</DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Did anyone observe this behaviour? What does
it mean?</FONT></DIV>
<DIV><FONT size=2 face=Arial>I wonder if my system is really wrong or
not.</FONT></DIV>
<DIV><FONT size=2 face=Arial>
<DIV> </DIV>
<DIV>I noted this difference in the corresponding md.log files:</DIV>
<DIV>Platform A <SPAN lang=IT>RMS
relative constraint deviation after constraining: 3.56e-06</SPAN></DIV>
<DIV>Platform B <SPAN lang=IT>RMS
relative constraint deviation after constraining: 3.48e-06</SPAN></DIV>
<DIV>Platform C <SPAN lang=IT>RMS
relative constraint deviation after constraining:
3.58e-06</SPAN></DIV></FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Really many thanks for any comment.</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Ester</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Ester Chiessi<BR>Dipartimento di Scienze e
Tecnologie Chimiche<BR>Università di Roma Tor Vergata<BR>Via della Ricerca
Scientifica<BR>00133 Roma<BR><A
href="http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm">http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm</A><BR>tel:
*39*6*72594462</FONT></DIV></BODY></HTML>