[AMBER] MPI version of Amber on CPU provide different results in each run

From: Mohammad Ashraf Bhuiyan <akasheee.gmail.com>
Date: Tue, 28 Aug 2012 16:46:47 -0700

Hi,

I have run MPI version of Amber 12 (16 MPI ranks) on a single node CPU.
When I ran it for the myoglobing workload (found in the amber website), I
get slightly different results each time.

 *Is it expected and accepted?*

I did diff with two seperate runs and found the following (for nstlim =
250):

< ig = 866377 
---
>      ig      =  370402
146,150c146,150
<  NSTEP =      250   TIME(PS) =       2.000  TEMP(K) =   300.68  PRESS =
  0.0
<  Etot   =     -1264.6543  EKtot   =      1852.5632  EPtot      =
-3117.2174
<  BOND   =       481.1526  ANGLE   =      1517.9267  DIHED      =
785.3196
<  1-4 NB =       528.8354  1-4 EEL =      7842.0933  VDWAALS    =
-1169.0007
<  EELEC  =      -422.1816  EGB     =    -12681.3626  RESTRAINT  =
0.0000
---
>  NSTEP =      250   TIME(PS) =       2.000  TEMP(K) =   297.37  PRESS =
  0.0
>  Etot   =     -1281.1231  EKtot   =      1832.2036  EPtot      =
-3113.3267
>  BOND   =       477.4514  ANGLE   =      1505.6004  DIHED      =
789.9883
>  1-4 NB =       522.5957  1-4 EEL =      7827.6717  VDWAALS    =
-1163.7663
>  EELEC  =      -332.3709  EGB     =    -12740.4970  RESTRAINT  =
0.0000
157,161c157,161
<  NSTEP =      250   TIME(PS) =       2.000  TEMP(K) =   300.68  PRESS =
  0.0
<  Etot   =     -1264.6543  EKtot   =      1852.5632  EPtot      =
-3117.2174
<  BOND   =       481.1526  ANGLE   =      1517.9267  DIHED      =
785.3196
<  1-4 NB =       528.8354  1-4 EEL =      7842.0933  VDWAALS    =
-1169.0007
<  EELEC  =      -422.1816  EGB     =    -12681.3626  RESTRAINT  =
0.0000
---
>  NSTEP =      250   TIME(PS) =       2.000  TEMP(K) =   297.37  PRESS =
  0.0
>  Etot   =     -1281.1231  EKtot   =      1832.2036  EPtot      =
-3113.3267
>  BOND   =       477.4514  ANGLE   =      1505.6004  DIHED      =
789.9883
>  1-4 NB =       522.5957  1-4 EEL =      7827.6717  VDWAALS    =
-1163.7663
>  EELEC  =      -332.3709  EGB     =    -12740.4970  RESTRAINT  =
0.0000
Best Regards
Ashraf
--------------------------------------------------
M Ashraf Bhuiyan, PhD
Hillsboro, OR, USA
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Received on Tue Aug 28 2012 - 17:00:02 PDT
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