Hi,<div><br></div><div>currently (at least with GCC/Linux not sure about other platforms/compilers) floating point exceptions are ignored. I don't think this is a good idea. </div><div>If some error occurs which causes infinity (log(0),1/0) or nan (sqrt(-1)) the simulation won't necessarily crash immediately and than might crash with one of the error that indicate a not equilibrated system. Thus the user think the system setup is to blame not a software error. Or worse, it might not crash at all (e.g. because the effect of the number is limited to some maximum as is the case for the berendsen thermostat) but wrong numbers are produced. </div>
<div><br></div><div>Thus I suggest to not ignore FP exceptions. With GCC this can be done by adding </div><div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 12.7315px; border-collapse: collapse; ">feenableexcept(FE_DIVBYZERO|FE_INVALID|FE_OVERFLOW);</span></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br></span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Is there a reason not to have this enabled by default?</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br></span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Roland</span></font></div>
<div><br>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov" target="_blank">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309<br>
</div>