I am running 500 steps for a QM/MM simulation in Gromacs-cp2k 8.2 interface. I successfully ran 1st 100 steps in my HPC server. It generated 100 HOMO and 100 LUMO .cube files. My calculation was terminated after 100 steps as my HPC server allows 72 hrs in one go. So I had to restart it using gromacs restart command “gmx_d mdrun -deffnm md-qm -cpi md-qm.cpt -v”. After restarting, the QM/MM simulation started normally, md-qm.out file also provides updated calculations which include the HOMO-LUMO gap. But the problem is that it is not providing any .cube files anymore. I completed 175 steps but not generating any .cube files in 2nd run.
My HOMO-LUMO keywords are in md-qm.inp as follows:
&PRINT
&MO_CUBES
WRITE_CUBE .TRUE.
NHOMO 1
NLUMO 1
&END MO_CUBES
&END PRINT
Kindly help me to generate new HOMO/LUMO cube files.
Thanking you,
Ranabir Majumder
Indian Institute of Technology Kharagpur