AMBER Archive (2007)

Subject: Re: AMBER: Test fails in Parallel version Amber9

From: gong wb (bnmrcamber_at_gmail.com)
Date: Wed Oct 17 2007 - 03:04:13 CDT

Dear Scott,
    Thanks for your reply. We have check the ptraj.out and find that
we had only used -bintraj in paralllel compile, so the ptraj does not
support bintraj. Thus, we recompile both serial and parallel amber9,
both with -bintraj. This time, we passed bintraj test. But we still
got three possible failures, which is the same as we reported last
time.
Here is the diff file:
possible FAILURE: check mdout.jar.001.dif
/public/amber9/test/jar_multi
177c177
< Etot = -3538.3785 EKtot = 478.2764 EPtot =
-4016.6548 

---
>  Etot   =     -3538.3784  EKtot   =       478.2764  EPtot      =     -4016.6548
180c180
<  EELEC  =       -18.4200  EGB     =     -2503.6434  RESTRAINT  =
    3.6286
---
>  EELEC  =       -18.4199  EGB     =     -2503.6434  RESTRAINT  =         3.6286
---------------------------------------
possible FAILURE:  check rem.log.dif
/public/amber9/test/rem_gb_4rep
26c26
<  2      1.15    234.76     -3.24    300.00    400.00      0.80
---
>  2      1.15    261.02     -4.61    300.00    400.00      0.80
---------------------------------------
possible FAILURE:  check reminfo.000.dif
/public/amber9/test/rem_gb_4rep
16,20c16,20
<  NSTEP =      100   TIME(PS) =     100.800  TEMP(K) =   234.76  PRESS =     0.
<  Etot   =        21.0164  EKtot   =        24.2585  EPtot      =
   -3.2421
<  BOND   =        14.3725  ANGLE   =        19.8208  DIHED      =
   25.4361
<  1-4 NB =         5.7103  1-4 EEL =       182.5250  VDWAALS    =
   -5.9319
<  EELEC  =      -213.6574  EGB     =       -31.5175  RESTRAINT  =         0.
---
>  NSTEP =      100   TIME(PS) =     100.800  TEMP(K) =   261.02  PRESS =     0.
>  Etot   =        22.3628  EKtot   =        26.9719  EPtot      =        -4.6092
>  BOND   =        14.9791  ANGLE   =        17.9986  DIHED      =        25.4386
>  1-4 NB =         5.6257  1-4 EEL =       182.4183  VDWAALS    =        -5.8981
>  EELEC  =      -213.4152  EGB     =       -31.7563  RESTRAINT  =         0.
---------------------------------------
    And now, we can say that the last two possible failure is
reproducible. How can we figure them out?
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