[gmx-developers] Fluctuating Charge and kernels

Yuriy Khalak khalak.yura at gmail.com
Mon Feb 24 17:12:14 CET 2014

I'm trying to implement a fluctuating charge model into GROMACS (v 4.6.3).
I've got the code for calculating the partial charges working (I think) and
am updating the mdatoms->chargeA array each time step right before the
Ewald / PME code in do_force_lowlevel(). However, after a few time steps
the simulation crashes with a segmentation fault in
nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse2_single(). I'm baffled by what could
be causing this. Is GROMACS using the chargeA array anywhere else besides
the PME code? Are the kernels somehow buffering it between different time

Yuriy Khalak.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20140224/3fc18f8b/attachment.html>

More information about the gromacs.org_gmx-developers mailing list