[gmx-users] problems with barostats-thermostats
axk47 at psu.edu
Mon Nov 20 20:59:55 CET 2006
i am doing an NPT simulation of Argon (LJ fluid). whenever i set up the temperature and pressure with Berendsen algorithm everything works fine, but when i use Nose-Hoover for temperature (taut=0.1 or 0.01) and Parrinelo Rahman for pressure (taup=0.1 or 0.01) the simulation crashes a little before the end,the run is killed by signal 12 (USR2) or signal 11 (SEGV). does anyone have any idea what is the problem so the simulation is killed by those signals?
thanks in advance
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