[gmx-users] GROMACS+CPMD QM/MM

Jacob Jantzi JAJ87 at pitt.edu
Tue Jul 26 22:26:17 CEST 2011

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

QM/MM calculation requested.
Layer 0
nr of QM atoms 2

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

More information about the gromacs.org_gmx-users mailing list