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Re: [ESPResSo-users] Parallel Running

From: Stefan Kesselheim
Subject: Re: [ESPResSo-users] Parallel Running
Date: Mon, 21 Jul 2014 11:28:38 +0200


On Jul 21, 2014, at 10:55 AM, roya moghaddasi <address@hidden> wrote:

> Dear Stefan,
> Thank you for your help,
> So what should I write in terminal for my programs with LB,
> You know, using LB slows my programs alot, and I want to make it as faster as 
> possible.

I don't understand you question. If you can use GPUs for LB, do it. If you 
can't, you can use the parallel CPU LB. Parallelism is switched on by using 
mpirun …
Why don't you just try. You can use this code snippet to time your integration. 
It integrates $steps per block and outputs the necessary time in ms.

proc itausend {} {
  global steps_per_block 
  integrate $steps_per_block

proc intblock {} {
  global steps_per_block
  set t [ time  {itausend} 1 ]
  puts "ms per MD step: [ expr ( [ lindex $t 0 ] )/1000./$steps_per_block]"


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