<div>I could only tell you the same problem met by myself.</div>
<div> </div>
<div>First, it happened as you described.</div>
<div>I checked everyting concerned. But nothing seemd abnormal .</div>
<div> </div>
<div>At last, I changed the node of cluster on which i performed EM.</div>
<div>Then, you know, it works well. </div>
<div> </div>
<div>I guess that maybe it also relates to the compiler on the node. :)</div>
<div> </div>
<div><br><br> </div>
<div><span class="gmail_quote">2006/4/14, santosh naik <<a href="mailto:btsanty@gmail.com">btsanty@gmail.com</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi<br>today also i faced the same problem while running energy minimisation<br>the error is<br>Reading file 6/out6.tpr, VERSION
3.3 (single precision)<br>Steepest Descents:<br> Tolerance (Fmax) = 1.00000e+03<br> Number of steps = 500<br>Stepsize too small, or no change in energy.<br>Converged to machine precision,<br>but not to the requested precision Fmax < 1000
<br>Double precision normally gives you higher accuracy.<br>You might need to increase your constraint accuracy, or turn<br>off constraints alltogether (set constraints = none in mdp file)<br>writing lowest energy coordinates.
<br>Steepest Descents converged to machine precision in 40 steps,<br>but did not reach the requested Fmax < 1000.<br>Potential Energy = -7.5853375e+06<br>Maximum force = 1.5037954e+03 on atom 13171<br>Norm of force =
3.1627979e+04<br><br>how can i overcome this problem.Can anyone help me<br><br>Thanking you<br>Santosh Naik<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">
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