ORCA QMMM

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Mon Oct 29 2018 - 17:41:25 CDT

I just installed ORCA and OPENMPI 2.02 on our supercomputer. Trying to run my first job with it. I am getting an error in the NAMD .log file and the ORCA .tmpout file, what do these mean?:

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

Checking for AutoStart:
The File: /panfs/pan.fsl.byu.edu/scr/grp/busathlab/kmcguir2/m2drugsimulations/NAMD/Tutorials/QwikMD/InfluenzaAM2/S31N/2KQT/Simulations/QMMM/Simulation/run/qmmm_exec/QMMM-Min//0/qmmm_0.input.gbw exists
Trying to determine its content:
     ... Fine, the file contains calculation information
     ... Fine, the calculation information was read
     ... Fine, the file contains a basis set
     ... Fine, the basis set was read
     ... Fine, the file contains a geometry
     ... Fine, the geometry was read
     ... The file does not contain orbitals - skipping AutoStart
[file orca_main/gtoint.cpp, line 137]: ORCA finished by error termination in ORCA_GTOInt

Kelly L. McGuire

PhD Scholar

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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