<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Actually, I’m not convinced by that - we’ve had some historical issues with inconsistent parsing of semi-isotropic coupling, and this fix might have caught that by mistake too; I’ll have a look tonight.<div class=""><br class=""></div><div class="">Cheers,</div><div class=""><br class=""></div><div class="">Erik</div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">On 26 May 2016, at 12:55, Mark Abraham <<a href="mailto:mark.j.abraham@gmail.com" class="">mark.j.abraham@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><p dir="ltr" class="">Hi,</p><p dir="ltr" class="">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" class="">Mark</p>
<br class=""><div class="gmail_quote"><div dir="ltr" class="">On Thu, 26 May 2016 12:50 Alexey Shvetsov <<a href="mailto:alexxy@omrb.pnpi.spb.ru" class="">alexxy@omrb.pnpi.spb.ru</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi!<br class="">
<br class="">
Seems like semiisotropic pressure coupling is broken for some time in<br class="">
master and in release-2016 branch<br class="">
<br class="">
e.g.<br class="">
<br class="">
<br class="">
; pressure coupling<br class="">
Pcoupl = Parrinello-Rahman<br class="">
Pcoupltype = semiisotropic<br class="">
nstpcouple = -1 -1<br class="">
; Time constant (ps), compressibility (1/bar) and reference P (bar)<br class="">
tau_p = 2.0 0.0<br class="">
compressibility = 4.5e-5 0<br class="">
ref_p = 1.0 0.0<br class="">
<br class="">
<br class="">
and grompp warns me...<br class="">
<br class="">
ERROR 1 [file md_npt_semi.mdp, line 359]:<br class="">
Right hand side '-1 -1' for parameter 'nstpcouple' in parameter file<br class="">
is<br class="">
not an integer value<br class="">
<br class="">
ERROR 2 [file md_npt_semi.mdp, line 359]:<br class="">
Right hand side '2.0 2.0' for parameter 'tau_p' in parameter file is<br class="">
not<br class="">
a real value<br class="">
<br class="">
<br class="">
--<br class="">
Best Regards,<br class="">
Alexey 'Alexxy' Shvetsov, PhD<br class="">
Department of Molecular and Radiation Biophysics<br class="">
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,<br class="">
Leningrad region, Gatchina, Russia<br class="">
mailto:<a href="mailto:alexxyum@gmail.com" target="_blank" class="">alexxyum@gmail.com</a><br class="">
mailto:<a href="mailto:alexxy@omrb.pnpi.spb.ru" target="_blank" class="">alexxy@omrb.pnpi.spb.ru</a><br class="">
--<br class="">
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