Dear Gromacs developers: I'm trying to run a QM-MM single point energy calculation on a structure (a small molecule with 50 water molecules with no pbc, no cutoff). I use orca for QM part amd gromacs for MM part. But when I run mdrun -nt 1 -s sp.tpr -c sp.gro -g sp.log, the ORCA run quickly and terminate naormally, but after that mdrun run stops with a segmentation fault. Here is the error information: *Back Off! I just backed up sp.log to ./#sp.log.1#**Reading file sp.tpr, VERSION 4.5.5 (single precision)**QM/MM calculation requested.**there we go!**Layer 0**nr of QM atoms 9**QMlevel: MP2/3-21G* */home/user/orca_x86_64_exe_r2360/home/user/programs/orca_x86_64_exe_r2360...**orca initialised...* *Back Off! I just backed up traj.trr to ./#traj.trr.1#* *Back Off! I just backed up ener.edr to ./#ener.edr.1#**starting mdrun 'Protein'**0 steps, 0.0 ps.**Calling '/home/li/programs/orca_x86_64_exe_r2360/orca /home/li/Test/test_gmx/qmmm/test/sp.inp >> /home/li/Test/test_gmx/qmmm/test/sp.out'**Segmentation fault*
Here is my sp.mdp title = test cpp =/lib/cpp integrator = md nsteps = 0 dt = 0.001 ;constraints = none emtol = 10.0 emstep = 0.01 nstcomm = 1 ns-type = simple nstlist = 0 rlist = 0 rcoulomb = 0 rvdw = 0 tcoupl = no pcoupl = no gen-vel = no nstxout = 1 nstlog = 1 nstenergy = 1 nstvout = 1 nstfout = 1 pbc = no comm_mode = angular ; non-equilibrium md freezegrps = System freezedim = y y y xtc_grps = System energygrps = System ;qmmm calculation QMMM = yes QMMM-grps = QMatoms QMMMscheme = normal QMmethod = MP2 QMbasis = 3-21g QMcharge = 0 QMmult = 1 The *.ORCAINFO is: *! RKS b3lyp/g sv(p) tightscf* And I also tried QMMMsheme=ONIOM, but I get the segmentation fault too. Am I missing something in all of this? Any help would be highly appreciated.
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