Dear LAMMPS users:
I am simulating a channel of rutile (110) with a monolayer of SPC/E water molecules, using NVT and SHAKE fixes. The atoms in the solid phase are fixed via the wiggle fix with a 0,0 amplitude. I have been running nvt simulations that ended in the error “Shake determinant = 0.0.” I have checked all the parameters, I’ ve modified the tstep from 1 to 0,1 (real units) but I still get the samen error.
Additionally, simulating the rutile channel only for about 0.5 ps without water did not give any problems.
Any help in this matter would be appreciated. If needed, I can attach my input and data files.
Thanks in advance,
Estefania Gonzalez Solveyra