Hello,
I want to simulate a nanoparticle and polymer with reaxff
after I run the scrip this error apear:
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 0 step (…/fix_qeq_reax.cpp:713)
Memory usage per processor = 2365.96 Mbytes
Step Temp Press KinEng PotEng TotEng Volume Enthalpy Atoms Density E_vdwl E_coul E_pair E_bond E_dihed E_mol E_angle
0 600 -nan 43261.689 -nan -nan 197496 -nan 24190 1.5475283 -nan -468900.33 -nan 0 0 0 0