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AMBER Archive (2006)Subject: AMBER: Different result for serial and parallel sander with IREST=1 (AMBER 8) !
From: Pradipta Bandyopadhyay (pradipta_at_iitg.ernet.in)
I compiled AMBER 8 in both in serial and parallel mode. The machine is
uname -a gives
Linux localhost.localdomain 2.4.21-4.ELsmp #1 SMP Fri Oct 3 17:52:56 EDT
I applied all bug fixes (using bugfix.all).
The sander test runs were all passed.
When I tested the serial and parallel for a longer job with the following
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upto 400 steps the results are identical (i.e. if we consider 4 digits
-------------------------------------------------------------------------
NSTEP = 400 TIME(PS) = 2337.800 TEMP(K) = 301.88 PRESS =
NSTEP = 425 TIME(PS) = 2337.850 TEMP(K) = 299.56 PRESS =
......................................................
NSTEP = 1000 TIME(PS) = 2339.000 TEMP(K) = 298.45 PRESS =
------------------------------------------------------------------------------
For SERIAL
NSTEP = 400 TIME(PS) = 2337.800 TEMP(K) = 301.88 PRESS =
NSTEP = 425 TIME(PS) = 2337.850 TEMP(K) = 299.56 PRESS =
..........................
Has anyone experienced the same?
Thanks,
Pradipta
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