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, Chris. -- 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, Chris. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
