Re: ORCA QMMM

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Tue Oct 30 2018 - 09:46:11 CDT

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Ok, I will give that a try, thanks!

Kelly L. McGuire

PhD Scholar

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

________________________________
From: Gerard Rowe <GerardR_at_usca.edu>
Sent: Tuesday, October 30, 2018 6:42:20 AM
To: namd-l_at_ks.uiuc.edu; McGuire, Kelly
Subject: Re: ORCA QMMM

Is this the very first time you ran that input file? The Orca output shows that it found an orbital output file (gbw) from a previous run, but the fact that it didn't contain any information makes it look like the previous run was aborted during the QM calculation phase. NAMD doesn't clean up the QM working directory after each QM cycle in order to allow the QM program to use the previous wavefunction as the initial guess for the next step, which is only going to have a slightly different geometry. If you clean out that working directory, you may have more success.

Dr. Gerard Rowe

Associate Professor of Chemistry

University of South Carolina Aiken

gerardr_at_usca.edu

________________________________
From: owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> on behalf of McGuire, Kelly <mcg05004_at_byui.edu>
Sent: Monday, October 29, 2018 6:41 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: ORCA QMMM

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