<p dir="ltr">Hi,</p>
<p dir="ltr">No, this is a fixed bug. Those inputs are not well formed, and this was recently noticed and the scanf parsing improved. Time to kill this code!</p>
<p dir="ltr">Mark</p>
<br><div class="gmail_quote"><div dir="ltr">On Thu, 26 May 2016 12:50 Alexey Shvetsov <<a href="mailto:alexxy@omrb.pnpi.spb.ru">alexxy@omrb.pnpi.spb.ru</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi!<br>
<br>
Seems like semiisotropic pressure coupling is broken for some time in<br>
master and in release-2016 branch<br>
<br>
e.g.<br>
<br>
<br>
; pressure coupling<br>
Pcoupl = Parrinello-Rahman<br>
Pcoupltype = semiisotropic<br>
nstpcouple = -1 -1<br>
; Time constant (ps), compressibility (1/bar) and reference P (bar)<br>
tau_p = 2.0 0.0<br>
compressibility = 4.5e-5 0<br>
ref_p = 1.0 0.0<br>
<br>
<br>
and grompp warns me...<br>
<br>
ERROR 1 [file md_npt_semi.mdp, line 359]:<br>
Right hand side '-1 -1' for parameter 'nstpcouple' in parameter file<br>
is<br>
not an integer value<br>
<br>
ERROR 2 [file md_npt_semi.mdp, line 359]:<br>
Right hand side '2.0 2.0' for parameter 'tau_p' in parameter file is<br>
not<br>
a real value<br>
<br>
<br>
--<br>
Best Regards,<br>
Alexey 'Alexxy' Shvetsov, PhD<br>
Department of Molecular and Radiation Biophysics<br>
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,<br>
Leningrad region, Gatchina, Russia<br>
mailto:<a href="mailto:alexxyum@gmail.com" target="_blank">alexxyum@gmail.com</a><br>
mailto:<a href="mailto:alexxy@omrb.pnpi.spb.ru" target="_blank">alexxy@omrb.pnpi.spb.ru</a><br>
--<br>
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