[gmx-developers] Fluctuating Charge and kernels

[Yuriy Khalak]

Hi.
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
steps?

Yuriy Khalak.
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