LAMMPS: relax TotEng check fot lj test on ARM

[laraPPr]

No description provided.

[smoors]

are you sure it's ok to do this?
can you paste the energy values at steps 0 and 100 to see how it changes?

[laraPPr]

Neoverse-N1

   Step          Temp          E_pair         E_mol          TotEng         Press

         0   1.44          -6.7733681      0             -4.6134356     -5.0197073

       100   0.76087792    -5.7635991      0             -4.6223179      0.18609556

Neovers-V1

   Step          Temp          E_pair         E_mol          TotEng         Press

         0   1.44          -6.7733681      0             -4.6134356     -5.0197073

       100   0.76087792    -5.7635991      0             -4.6223179      0.18609556

ARM generic

Per MPI rank memory allocation (min/avg/max) = 2.782 | 2.795 | 2.808 Mbytes

   Step          Temp          E_pair         E_mol          TotEng         Press

         0   1.44          -6.7733681      0             -4.6134356     -5.0197073

       100   0.76087792    -5.7635991      0             -4.6223179      0.18609556

[smoors]

so the initial energy is exactly the same, which suggests that the energy calculation is correct on ARM.
after 100 steps it diverges a bit, but that is to be expected for an MD simulation.

[smoors]

lgtm