Hi Javier, I've just committed a fix to the git 4.5 tree. Thanks for reporting this.
Sander On 13 Aug 2010, at 18:35 , Javier Cerezo wrote: > Hi all. > > I am trying to perform a tpi (test particle insertion) calculation on a > trajectory generated with mpi_mdrun (gromacs 4.0.7, run in a Beowulf cluster > of Intel(R) Core(TM)2 Quad CPU Q6600 @ 2.40GHz). I am using tpi > integrator in the mdp file and the following command: > > $ grompp -f tpi.mdp -c 32hoa_128dmpcwrun.gro -n index_tpi.ndx -p > topol_tpi.top > $ mdrun -rerun 32hoa_128dmpcwrun.trr -g tpi.log > > I tried different versions of gromcas and for 4.0.X I got a segmentation > fault getting the message: > > trn version: GMX_trn_file (single precision) > Reading frame 0 time 0.000 Segmentation fault > > using a compiled version with "config --prefix > /home/cerezo/Programs/gromacs4.07" + "make" + "make install". However, it > works when I used a precompiled version (got with apt-get, I have kubuntu). > So I guess that it may be due to a mistake during the compilation. In > addition, other integrators (i.e. md, steep) work correctly with the version > I've compiled. My system is and Intel(R) Core(TM)2 Quad CPU Q8400 @ > 2.66GHz. Is there any trick I could try in the compilation? > > I also tried gromacs-4.5-betaX and it works but sometimes (apparently > randomly) the calculation gets stops (as if it had entered in an infinite > loop) after reading the last frame. > > Thanks for your attention! > > Javier > > -- > Javier CEREZO BASTIDA > Estudiante de Doctorado > --------------------- > Dpto. Química-Física > Universidad de Murcia > 30100 MURCIA (España) > Tlf.(+34)868887434 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
