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
