[gmx-developers] Fluctuating Charge and kernels
k.a.feenstra at vu.nl
Tue Mar 11 17:41:42 CET 2014
On 24/02/14 16:59, Yuriy Khalak wrote:
> 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?
Long range forces are updated every nstlist steps;
could that be what bites you here?
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