reax

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1

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

2

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

3

Hello Mari,

A quick reply.

The first thing you shall check is whether there is a reasonable ReaxFF force field to describe your system. Secondly, from what you posted (Step 0, ‘nan’ for pressure, potential energy, …), you might have a terrible initial configuration.

Best,

Paul