Hey Jacob, I think you also have to use the flag --without-qmmm-gaussian.
Cheers, Micha On 26 Jul 2011, at 21:26, Jacob Jantzi wrote: > Hello everyone, > > I'm trying to run Gromacs, and use CPMD for QM. I have cpmd compiled and > running, but when I try to start mdrun_d with gromacs, I get the following > error: > > QM/MM calculation requested. > Layer 0 > nr of QM atoms 2 > QMlevel: DIRECT/STO-3G > > number of CPUs for gaussian = 1 > memory for gaussian = 50000000 > accuracy in l510 = 8 > NOT using cp-mcscf in l1003 > Level of SA at start = 0 > Segmentation fault > > Does this mean that gromacs is attempting to use guassian for QM instead > of cpmd? I compiled gromacs with the options: --disable-float > --with-fftw=fftw3 --with-qmmm-cpmd. > > I am using the cpmd-specific gromacs version 3.3.1 (available at > http://www.tougaloo.edu/research/qmmm/) with cpmd version 3.15.1. > > Thanks for any help you can provide! > > -Jacob Jantzi > > -- > 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/Support/Mailing_Lists/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/Support/Mailing_Lists ----------------------------------------- Micha BA Kunze PhD Student Institute of Structural and Molecular Biology Division of Biosciences University College London Gower Steet London, WC1E 6BT UK Mail: micha.kunze...@ucl.ac.uk Tel: +44 7403 074054 -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
