<div>Hello all,</div><div>I am trying to set up a QM/MM simulation. However, my job inmediately crashes with a routine calling stack 2 in qmmm_env_create.</div><div>I cant find the mistake in the input file. Please any help?</div><div>Thank you </div><div> &GLOBAL PROJECT QMMM PRINT_LEVEL LOW RUN_TYPE MD &END GLOBAL &FORCE_EVAL METHOD QMMM STRESS_TENSOR ANALYTICAL &DFT CHARGE 0 &QS METHOD PM3 &SE &COULOMB CUTOFF [angstrom] 10.0 &END &EXCHANGE CUTOFF [angstrom] 10.0 &END &END &END QS &SCF MAX_SCF 2000 EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 100 &END &END SCF &END DFT &MM &FORCEFIELD PARMTYPE AMBER PARM_FILE_NAME system_LJ_mod.prmtop &SPLINE EMAX_SPLINE 1.0E8 RCUT_NB [angstrom] 10 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE SPME ALPHA .40 GMAX 80 &END EWALD &END POISSON &END MM &SUBSYS &CELL !Set box dimensions here ABC [angstrom] 64.5852705 57.3788370 65.5238534 ALPHA_BETA_GAMMA 90 90 90 &END CELL &TOPOLOGY CONN_FILE_FORMAT AMBER CONN_FILE_NAME system_LJ_mod.prmtop COORD_FILE_FORMAT CRD COORD_FILE_NAME system.equil0.crd &END TOPOLOGY &KIND CL- ELEMENT Cl &END KIND &KIND O3 ELEMENT O &END KIND &KIND O1 ELEMENT O &END KIND &KIND H2 ELEMENT H &END KIND &KIND ZN2+ ELEMENT ZN &END KIND &KIND H4 ELEMENT H &END KIND &END SUBSYS &QMMM ECOUPL COULOMB &CELL ABC 20 20 20 ALPHA_BETA_GAMMA 90 90 90 &END CELL &QM_KIND N MM_INDEX 1306 1309 &END QM_KIND &QM_KIND O MM_INDEX 3009 3011 &END QM_KIND &QM_KIND C MM_INDEX 1261 2224 2270 1307 1311 1305 &END QM_KIND &QM_KIND H MM_INDEX 1262 1263 2225 2226 2271 2272 3010 3012 &END QM_KIND &QM_KIND ZN MM_INDEX 3008 &END QM_KIND &QM_KIND S MM_INDEX 1264 2227 2273 &END QM_KIND &LINK MM_INDEX 2222 QM_INDEX 2224 LINK_TYPE IMOMM &END LINK &LINK MM_INDEX 1259 QM_INDEX 1261 LINK_TYPE IMOMM &END LINK &LINK MM_INDEX 2268 QM_INDEX 2270 LINK_TYPE IMOMM &END LINK &LINK MM_INDEX 1305 QM_INDEX 1302 LINK_TYPE IMOMM &END LINK &END QMMM &END FORCE_EVAL &MOTION &MD ENSEMBLE NPT_I TIMESTEP [fs] 0.5 STEPS 200 TEMPERATURE 300 &BAROSTAT TIMECON [fs] 100 PRESSURE [bar] 1.0 &END BAROSTAT &THERMOSTAT REGION GLOBAL TYPE CSVR &CSVR TIMECON [fs] 10. &END CSVR &END THERMOSTAT &END MD &PRINT &RESTART ! This section controls the printing of restart files &EACH ! A restart file will be printed every 10000 md steps MD 25000 &END &END &TRAJECTORY ! Thes section Controls the output of the trajectory FORMAT DCD ! Format of the output trajectory is DCD &EACH ! New trajectory frame will be printed each 100 md steps MD 4 &END &END &RESTART_HISTORY ! This section controls dumping of unique restart files during the run keeping all of them.Most useful if recovery is needed at a later point. &EACH ! A new restart file will be printed every 10000 md steps MD 5000 &END &END &CELL &EACH MD 100 &END &END &END PRINT &END MOTION</div>