I’m performing simulations on randomly oriented-buckypaper assembly. For this, I have performed energy minimization of the initial configuration followed by heating the system to 300K. Before moving to the production stage, I need to run npt equilibration. But I have encountered the following error:
ERROR: Non-numeric pressure - simulation unstable (src/fix_nh.cpp:1043)
This is the energy data before this step: (metal units)
Step Temp E_pair E_mol TotEng Press Volume
0 300.75747 -5702.1835 1564.2104 -3671.5005 -9.0991501 2.0171627e+08
Kindly suggest what could be the possible issue and solutions for the same.