I'm trying to perform a QM/MM simulation in CP2K by taking the well equilibrated (seeing the tot_eng, pot_eng, temperature) configuration obtained from classical simulation in NAMD with charmm force field.
In QM/MM input file I use the simulation box lengths and its center of mass from the .xst file (NAMD) for a selected frame. The QM/MM input file is given below.
My QM system comprises of an organic molecule and 23 quantum water molecules in a QM box of 20x20x20.
While running the simulation, it showing very high temperature and then getting terminated with error
******************************************************************
*** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***
******************************************************************
*** GEOMETRY wrong or EMAX_SPLINE too small! ***
*** Program stopped at line number 623 of MODULE fist_neighbor_lists ***
===== Routine Calling Stack =====
7 build_neighbor_lists
6 build_fist_neighbor_lists
5 list_control
4 fist_force_control
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
CP2K| Abnormal program termination, stopped by process number 2
rank 2 in job 1 cauvery_33033 caused collective abort of all ranks
exit status of rank 2: return code 1
I don't know why it is telling the geometry is wrong. Please suggest me something in this context.
The input file is attached with this question.
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