AMBER Archive (2000)

Subject: Performance of Compaq ES vs IBM or ORIGIN servers

From: Sam Andersen (sam_ccl_at_lycos.com)
Date: Tue Nov 21 2000 - 20:54:39 CST

  Hi,
  Does anybody have Compaq/DEC multiprocessor ALPHA servers that
  are being used for MD simulations by AMBER or CHARMM using MPI
  or any other parallel arch.? We are planning to buy 4 or 8 processor
  ES40 or GS60 DEC server. This is for dedicated parallel processing
  on all processors for MD simulations of large protein systems
  (sizes of about 100K atoms). We have been using SGI-ORIGIN series
  of machines for MD simulations and have NO experience with compaq
  systems (for parallel jobs).

  Are there people in chemistry community using these servers
  (under Tru64 UNIX and MPI/OPEMMP) for MD or other apps?. I would
  appreciate if somebody comment on their efficeincy in parallel
  jobs (particulalry SANDER or GIBBS of AMBER6). Also, if people
  out there use other systems like multiprocessor SGI-ORIGIN or
  IBM-SP2, Could you please comment on relative performance of
  parallel execution of AMBER codes on these systems? If people
  have expereinced particular probelms in running parallel jobs
  (particularly AMBER6 MD simulations)on multiprocessor ES40 or
  GS60 compaq/DEC systems, Please share your experience.

  I will post summary.
  Thanks and happy thanksgiving weekend.
  Sam

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