From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Mon Jan 16 2017 - 16:17:19 CST
In the case of ORCA, you should always have the keyword "ENGRAD" in your
qmConfigLine. This tells ORCA to write a file ending in "engrad" where the
gradient is written.
That should solve your issue.
Marcelo
--- Marcelo Cardoso dos Reis Melo PhD Candidate Luthey-Schulten Group University of Illinois at Urbana-Champaign crdsdsr2_at_illinois.edu +1 (217) 244-5983 On 16 January 2017 at 01:55, Francesco Pietra <chiendarret_at_gmail.com> wrote: > Hello: > > This mail in parallel to previous mail about the same system and same > issue with QM-MM MOPAC. > > System of total spin 7 (total six unpaired electrons on two open shell > molecules) > > qmConfigLine "! UKS BP86 def2-TZVP def2-TZVP/J KDIIS SOSCF" > qmConfigLine "%%output PrintLevel Mini Print\[ P_Mulliken \] 1 > Print\[P_AtCharges_M\] 1 end" > # Multiplicity of the QM region. This is needed for propper > # construction of ORCA's input file. > qmMult "1 7" > The gmConfigLine is the best for transition metals in my experience with > orca) > > Folder /0 contains > qmmm_0.input > qmmm_0.input.gbw > qmmm_0.input.pntchrg > qmmm_0.input.prop > qmmm_0.input.TmpOut > > The TmpOut file: > > Total SCF time: 0 days 1 hours 14 min 18 sec > > ------------------------- -------------------- > FINAL SINGLE POINT ENERGY nan > ------------------------- -------------------- > > > *************************************** > * ORCA property calculations * > *************************************** > > --------------------- > Active property flags > --------------------- > (+) Dipole Moment > > > ------------------------------------------------------------ > ------------------ > ORCA ELECTRIC PROPERTIES CALCULATION > ------------------------------------------------------------ > ------------------ > > Dipole Moment Calculation ... on > Quadrupole Moment Calculation ... off > Polarizability Calculation ... off > GBWName ... > /dev/shm/NAMD_4IEV/0/qmmm_0.input.gbw > Electron density file ... > /dev/shm/NAMD_4IEV/0/qmmm_0.input.scfp.tmp > > ------------- > DIPOLE MOMENT > ------------- > X Y Z > Electronic contribution: 4.59465 27.21307 -7.80847 > Nuclear contribution : -16.01483 -32.18596 12.99059 > ----------------------------------------- > Total Dipole Moment : -11.42018 -4.97289 5.18211 > ----------------------------------------- > Magnitude (a.u.) : 13.49090 > Magnitude (Debye) : 34.29115 > > > Timings for individual modules: > > Sum of individual times ... 4508.572 sec (= 75.143 min) > GTO integral calculation ... 8.134 sec (= 0.136 min) 0.2 > % > SCF iterations ... 4500.439 sec (= 75.007 min) 99.8 > % > ****ORCA TERMINATED NORMALLY**** > TOTAL RUN TIME: 0 days 1 hours 15 minutes 27 seconds 331 msec > > > The NAMD log: > > TCL: Minimizing for 100 steps > Info: List of ranks running QM simulations: 0. > ERROR: Could not find QM output file! > FATAL ERROR: No such file or directory > > i.e, the same error as with MOPAC for the same system. Comparing with the > furnished Example1 - which ended OK also in my hands - I was unable to > catch which file corresponds to the "QM output file" charmm++ is > complaining about. > > Thanks for help > > francesco pietra >
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