Difference between revisions of "So you want to set up a lab"

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= Physical level =
 
= Physical level =
Here is our recommendation of how to build a computer cluster that will work well for molecular docking and cheminformatics.  This document can be used whether you already own hardware, or whether you are planning to buy new. All recommendations are the best we know as of Feb 2014.  Things do change, but this advice should be ok through 2015.
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[[Acquire and deploy hardware]]
 
 
== About buying CPU and disk ==
 
We are currently buying CPU from Silicon Mechanics and Dell and disk from Silicon Mechanics and HP.
 
We recommend buying two different kinds of machines in a modular fashion:  head nodes to which disk enclosures may be attached and cpu nodes which contain large numbers of cores.  We are currently buying enclosures holding 12 SAS disks of 4TB each for 48 TB raw for around $8000 or about 6 raw GB per dollar. Formatted RAID6 this works out to 36TB or 4.5 formatted GB per dollar. We like the HP P822 high performance RAID controller.  Compare this to what we were paying just a year ago in spring 2013:  25 TB for $10,000 or 2.5 TB per dollar unformatted. An amazing development in the last 12 months.
 
 
 
For CPU, we like the C6145 from Dell.  For around $20,000 you get 2 machines in a 2U form each with 64 cores and 256 GB memory and  a pair of RAID1 formatted disks each. A single 42U rack could hold 2560 cores and still have room for a switch.  Of course, this would cost you $400,000, pull 28 kW and need 5 T of cooling. Amazing density at commodity prices.
 
 
 
== About setting up a network ==
 
$250 for a Managed 24 port GigE switch with VPN support. About $250. Will do for most circumstances. Allows you to run both private and public networks.
 
  
 
= Operating System level =
 
= Operating System level =

Revision as of 08:56, 13 March 2014

Here is how I would set up a computational lab, one that could join the Worldwide ZINC network.

Requirements and assumptions

This page describes setting up a full computational pharmacology research lab. We describe the minimum setup, plus options for expansion. The entry level assumes you can spend: $20K on servers and $2K on a workstation. You'll need an acoustically insulated air conditioned room. It would help to have someone with system administration experience for 100 hours (3 weeks) for the initial set up, and then 1 day/month for maintenance.

When you have all the software and hardware, you can get a docking lab up and running at a basic level in less than a day. If you do not have all the software and hardware, it will take longer. If you've never run a molecular docking lab, allow a week to learn the basics.

Physical level

Acquire and deploy hardware

Operating System level

Install operating system

Middleware level

Set up middleware for a computational drug discovery lab.

Server Application Software

Install DOCK 3.7

Install SEA

Install DOCK 6

Install ZINC

Install DOCK Blaster

ZINC

Here is how to set up ZINC from scratch on a new cluster.

  • create database
  • install software and web interface
  • test


Using git and github

Client Application Software

PyMol

Chimera

Knime

Marvin

InstantJChem

Operations

Monthly maintenance tasks.

Backups

Security review

Software upgrades