[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial

Christopher Neale chris.neale at mail.utoronto.ca
Fri Sep 27 00:32:32 CEST 2013

My mistake .... I still get a segfault even when using double precision. (EM doesn't help, nor does switching to Berendsen pressure coupling).

Note that I can stop the segfault when running at init-lambda-state = 0 if I set:

couple-lambda0           = none
couple-lambda1           = none

instead of 

couple-lambda0           = vdw-q
couple-lambda1           = none

This looks like http://bugzilla.gromacs.org/issues/1306

Thank you,

-- original message --

Thank you Mark.

I actually found that it crashed wihout the -multi part (no hamiltonian exchange). 
The command that I used was: mdrun -nt 1 -deffnm ethanol.1 -dhdl ethanol.1.dhdl.xvg

If I use the double precision version, there is no segfault. That's a working solution, but it is worrysome.

Thank you,

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