Welcome to RSPGROUP on SUMMIT: congratulations - your path is set-up correctly!

The following scripts are available:

• qstat_summit (monitor disk usage, queue status and jobs)
• qsub_summit (submit G16 and Orca jobs)
• ncisub_summit (submit NCIPlot jobs)
• qcosmo_summut (submit COSMO-RS jobs)
• AutoPrep (create input files from existing output files)
• RotMol (rotates molecules, creating new input files)

The following python modules are available (python -m module):

• goodvibes (thermochemical anaylsis) | https://github.com/bobbypaton/GoodVibes
• pyqrc (fast reaction coordinate) | https://github.com/bobbypaton/pyQRC
• pydftd3 (D3-dispersion corrections) | https://github.com/bobbypaton/pyDFTD3
• kinisot (kinetic isotope effects) | https://github.com/bobbypaton/Kinisot
• DBSTEP (steric parameters) | https://github.com/bobbypaton/DBSTEP
• ase (atomic simulation environment)

To activate a python environment where rdkit, openbabel etc are present:

• source activate DL_CPU (this may require edits to your .condarc file - ask RSP if this is an issue)

The following software is available:

• QChem 5.2.2 /projects/rpaton@colostate.edu/qchem
• Gaussian 16 rev C.01 - /projects/rpaton@colostate.edu/g16/g16
• Orca v4.2.1 - /projects/rpaton@colostate.edu/orca_4_2_1_linux_x86-64_openmpi216
• NBO v7 - /projects/rpaton@colostate.edu/nbo6/bin/gaunbo7
• NCIPlot v4 - /projects/rpaton@colostate.edu/nciplot/nciplot
• Turbomole v7.5 - /projects/rpaton@colostate.edu/turbomole/TURBOMOLE
• COSMOtherm2021 - /projects/rpaton@colostate.edu/BIOVIA/COSMOtherm2021/COSMOtherm/BIN-LINUX/cosmotherm
• TeraChem 1.93P - /projects/rpaton@colostate.edu/TeraChem/bin/terachem
• XTB v6.4.0 - /projects/rpaton@colostate.edu/xtb_6.4.0/bin/xtb
• CREST v2.11 - /projects/rpaton@colostate.edu/xtb_6.4.0/crest
• MECPRO - /projects/rpaton@colostate.edu/mecpro
• Jprogdyn - /projects/rpaton@colostate.edu/JPROGDYN
• AMBER18 - /projects/rpaton@colostate.edu/amber18

To see example usage: create a directory in your $PROJECTS folder and cd there, then type:

• RUNTEST all This will submit several jobs. When finished, check they ran properly:

• CHECKTEST all

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      \/__/     \/__/         \/__/ \/__/        \/__/        \/__/        \/__/        \/__/    ¯\_(ツ)_/¯ last update May 26 2021
  

• REMINDER: NEW SSKY QUEUE: qsub_summit -p ssky-preemptable