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TeraChem

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General Description

TeraChem is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system.

Basic Usage

A basic TeraChem submission script is:

#!/bin/csh
#$ -M <your_netid>@nd.edu
#$ -m abe
#$ -q gpu@camd01.crc.nd.edu
#$ -pe smp 16 

module load terachem

terachem start.sp

Useful Options

Additional Information

TeraChem is available on the camd01.crc.nd.edu node only.

By default, Terachem attempts to use all of the GPUs in a machine.

Please note the "smp 16" line. This allows users to request the entire machine. Since UGE does not know about GPUs, it is necessary to request the entire machine to prevent multiple GPU jobs from trying to use the same GPUs.

Further Information

See the official website: PetaChem

User Manual: User_Guide_for_1.5k