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BEGIN:VEVENT
DTSTAMP:20260707T153500Z
UID:83f7ce19-c5d4-4352-985f-8f318b1332f4
DTSTART:20141117T080000Z
DTEND:20141119T170000Z
DESCRIPTION:Classical molecular dynamics simulation programs  are very wid
 ely used  on supercomputers. Nowadays\, computational chemists rarely wri
 te their own codes but instead exploit the opportunities offered by high q
 uality\, freely available and open source packages such as Gromacs\, NAMD\
 , LAMMPS or DL_POLY. But although  researchers are usually able to sucess
 fully construct the necessary inputs to model their systems accurately\, 
  actually using the programs in an efficient way on current HPC facilities
  can be more challenging. Part of the reason lies in the fact that researc
 hers rarely study the algorithms used to optimise and parallelise the prog
 rams and so do not choose the optimum set of program options and inputs fo
 r a given HPC computer.  And of course\, the complex nature of current HP
 C systems\, many of which are now equipped with accelerators such as GPUs 
 or MIC cards\, further adds to the number of parameters which researchers 
 must consider before launching their simulations.\n \nIn this course we d
 escribe and illustrate with practical examples the common optimization and
  parallelization techniques implemented in popular molecular dynamics prog
 rams such as Gromacs and NAMD. The aim is to give researchers the tools to
  run classical molecular dynamics simulations  in the most efficient way 
 possible on current and future HPC systems.Target Audience\nResearch inter
 est involving classical molecular dynamics in computational biology\, chem
 istry or biophysicsTopics\n•             Basic principles of
  classical Molecular Dynamics (MD).\n•             Paralleli
 sation of molecular dynamics with particle\, force and domain decompositio
 n methods and the Particle Mesh Ewald algorithm.\n•          
    Benchmarking and performance analysis of MD codes.\n•       
       Factors limiting parallel scaling.\n•            
  Advanced optimisation and parallelization features (e.g. GPUs) available 
 for programs such as Gromacs and NAMD and their use on modern HPC systems.
 \n•             Project design and strategies for resource a
 pplication.\nAbout half of the course will consist of practical\, hands-on
  sessions. The programme will include invited talks from two guest speaker
 s working in the field.Benefits\nBy the end of this course students should
  be able to:\n•             understand the algorithms drivin
 g modern classical molecular dynamics programs\;\n•          
    run  common programs such as NAMD or GROMACS efficiently on today’
 s HPC systems\;\n•             improve their prospects when 
 submitting project applications for requesting resources from providers su
 ch as PRACE or other agencies.Grant:\n	A grant of 300 EUR (for foreign stu
 dents) and 150 EUR (for Italian students) will be available for participan
 ts not funded by their institution and not working in the Bologna area.\n	
 Some documentation will be required and the grant will be paid only after 
 a certified presence of minimum 80% of the lessons and about 1 month after
  the ending of the course.\n	For further information about how to submit f
 or the grant\, please wait the confirmation email that you are accepted to
  the course about 3 weeks before the date of the beginning of the lessons.
  \n	 \n\n	The lunch for the 3 days will be provided by Cineca.\nCourse O
 rganizers:\nAndrew Emerson (Cineca)\nGiovanni Chillemi (Cineca)\nAlessandr
 o Grottesi (Cineca)ANNOUNCE: WE REACHED THE MAXIMUM NUMBER OF SUBSCRIBERS.
  PLEASE WRITE AT SUPPORT (corsi@cineca.it) TO BE ADDED TO THE RESERVE LIST
 . WE WILL CONTACT YOU IN CASE OF SEATS AVAILABLE.  \n\nhttps://events.pra
 ce-ri.eu/event/313/
SUMMARY:Efficient use of Molecular Dynamics simulation  applications in an
  HPC Environment@CINECA
URL;VALUE=URI:https://events.prace-ri.eu/event/313/
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