NAMD/ORCA: Could not find QM output file Error

[angeyx]

Dear all,

I'm having a similar error to #380. I'm also trying to use XTB through ORCA in interface with NAMD. ORCA stops after the input files are properly generated (I can run XTB through ORCA directly on those input files). I also see a outputname.qdcd file and a outputname.QMonly.dcd being created.

In log file, the error is as following:

TCL: Running for 20000 steps
Info: List of ranks running QM simulations: 0.
ERROR: Could not find QM output file!
FATAL ERROR: (unknown error): No such file or directory

My qmConfig lines for ORCA in NAMD are:

qmConfigLine "! XTB2"
qmConfigLine "%%output PrintLevel Mini Print\[ P_Mulliken \] 1 Print\[P_AtCharges_M\] 1 end" 
qmConfigLine "%%pal nprocs 6 end" 

I'm using xtb/6.5.1-foss-2020b, ORCA/5.0.4-gompi-2020b, NAMD/2.14-foss-2020b-mpi.

Could you point me to the right directions?

Thank you,
Yixuan

[angeyx]

I also noticed that if I get rid of the qmConfigLine "%%pal nprocs 6 end" it can run properly for the first round SCF of XTB/ORCA, then it encounters the same error again.

The files generated by the calculations are:
qmmm_0.input qmmm_0.input.gbw qmmm_0.input.pcgrad qmmm_0.input.pntchrg qmmm_0.input_property.txt qmmm_0.input.qmmm_0.input_XTB.engrad qmmm_0.input.TmpOut qmmm_0.input.xtbrestart

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If I get rid of the qmConfigLine "%%pal nprocs 6 end" and use the keyword ENGRAD, it can run properly without error.