From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Jan 16 2017 - 01:55:38 CST
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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