VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Fri Jul 11 2025 - 12:29:22 CDT

Hell Forum,

I am running the command:

orca 14C.hess.inp > 14C.hess.output.out

to generate the output.out file towards the subsequent generation of Bond
and Angle
optimized reparametrization due to CGenFF penalty scores, the aim is
towards Gromacs Protein-Ligand Complex Analysis.

I am running the above command in the NSF Cluster exhibiting the below
specs,
how long should this execution take to generate final results for a ligand
of 64-atoms? (The above was executed almost three-months ago and is still
running successfully without final results yet, maybe the delay is due to a
sharing of this NSF Cluster.)

Attribute Kentucky Research Informatics Cloud (KyRIC) Large Memory Nodes
*Nodes* 5
*CPU Type* Broadwell class
*CPU Speed* 2 Ghz
*CPU Cores per Node* 40
*RAM per CPU Core* 75 GB
*GPU* None
*Local Storage per Node* 6,000 GB

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