Re: [AMBER] Install in gpu AMBER14 for high performance computer

From: David A Case <>
Date: Thu, 17 Aug 2017 14:57:18 -0400

On Thu, Aug 17, 2017, Saikat Pal wrote:

> Dear all,which module should i load to install in gpu AMBER14 for high
> performance computer??I have attached image.Please help me out.

First, make sure that you can compile the CPU version of pmemd, following
the instructions in the manual. You'll need compilers plus other tools,
see the instructions at

Then, for GPU, installing either the cuda7.5 or cuda8.0 toolkits is likely
to work (visit for more information.) Note that you will
also need to have the proper drivers installed...that may already have been

Usual course of action is to experiment: try to configure and build Amber,
and see which modules might help. Then reconfigure using the -cuda option,
and see what happens.

...good luck....dac

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Received on Thu Aug 17 2017 - 12:00:04 PDT
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