Msm/dielectric pair and kspace style crashes

LAMMPS LAMMPS Development
1

Using LAMMPS 29 Aug 2024 Update 1, I am trying to run the example file for dielectric package.
The input script (shown below) with lj/cut/coul/long pair style and pppm/dielectric kspace
style works fine.

variable    data index data.confined

newton off
units       lj
atom_style  dielectric
atom_modify map array
dimension   3
boundary    p p f

variable    method index gmres  

read_data   ${data}

group interface type 1
group ions type 2 3

group cations type 2
group anions  type 3

pair_style      lj/cut/coul/long/dielectric 10.0
pair_coeff      * * 1.0 1.0
pair_coeff      1 1 0.0 1.0

kspace_style    pppm/dielectric 0.0001
kspace_modify   slab 3

neigh_modify    every 1 delay 0 check yes one 5000


fix             1 ions nve
fix		3 interface polarize/bem/gmres 1 1.0e-4

thermo          1
thermo_style    custom step evdwl ecoul elong epair 
thermo_modify   flush yes

run             100

If I instead use lj/cut/coul/msm pair style with msm/dielectric kspace style, the simulation crashes with a segmentation fault.

I am uploading the data file (data.confined) and the two input scripts (in.msm and in.pppm)
data.confined (215.9 KB)
in.msm (678 Bytes)
in.pppm (703 Bytes)

2

Please try to apply this change, recompile LAMMPS, and run again:

  diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp
  index fd09e40acc..2eb64743c2 100644
  --- a/src/DIELECTRIC/msm_dielectric.cpp
  +++ b/src/DIELECTRIC/msm_dielectric.cpp
  @@ -113,9 +110,11 @@ void MSMDielectric::compute(int eflag, int vflag)
     if (atom->nmax > nmax) {
       memory->destroy(part2grid);
       memory->destroy(efield);
  +    memory->destroy(phi);
       nmax = atom->nmax;
       memory->create(part2grid,nmax,3,"msm:part2grid");
       memory->create(efield,nmax,3,"msm:efield");
  +    memory->create(phi,nmax,"msm:phi");
     }
   
     // find grid points for all my particles
3

Sorry for the late reply, these changes work. Thank you.

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