Hi, I'm trying to compile Gromacs 4.0.4 for BlueGene/P, and using the configuration options from the wiki I have succeeded insofar that I have a working program as long as I don't use PME.
I have tried many different variants of fftw - 2.1.5, 3.2.1, single precision, double precision, different compiler optimizations and so on, but it all ends the same: mdrun getting stuck somewhere in the initialization process. However, by using the built in fft library FFTPACK instead of FFTW, PME will work, but that is not really an alternative. In at least a few cases I have been able to pinpoint the location where it hangs - it's in pme.c, subroutine pme_dd_sendrecv. The program calls MPI_Sendrecv, but then nothing else happens as far as I can tell. I'm confused and I have sort of ran out of ideas right now. Has anyone else encountered a problem like this, or has anyone any suggestions how to proceed from here? Thanks, Jakob Wohlert _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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
