[AMBER-Developers] Current AMBER11 CVS make test.serial failures:

From: Mark Williamson <mjw.sdsc.edu>
Date: Mon, 16 Mar 2009 16:59:09 +0000

Dear All,

On the current check-out of the AMBER11 CVS tree, I'm seeing the
following failures from make test.serial (I've omitted the rounding
issues from this list):

1)

possible FAILURE: check mdout.tip5p.dif
/server-home/mjw/code/AMBER/amber11/test/tip5p
180,181d179
< EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME =
    0.0001
< Density =
    0.
---------------------------------------




2)
possible FAILURE: check tgtmd.out.dif
/server-home/mjw/code/AMBER/amber11/test/tgtmd/change_target.ntr
59c59
< nstlim = 1000, nscm = 999999999, nrespa = 1 
---
>      nstlim  =      1000, nscm    =      1001, nrespa  =         1
95c95
<  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =   352.21  PRESS =
    0.
---
>  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =   372.34  PRESS = 
     0.
106,111c106,111
<  NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   420.47  PRESS
=     0.
<  Etot   =        71.4948  EKtot   =        46.3733  EPtot      =
   25.1215
<  BOND   =         6.2383  ANGLE   =        23.8280  DIHED      =
   14.1073
<  1-4 NB =        14.6361  1-4 EEL =       215.6117  VDWAALS    =
   -4.1017
<  EELEC  =      -266.1244  EHBOND  =         0.  RESTRAINT  =
20.9263
<  EAMBER (non-restraint)  =         4.1952
---
...etc..
3)
possible FAILURE:  check mdout.dif
/server-home/mjw/code/AMBER/amber11/test/ncsu/smd
104,237c104
<  NCSU :  *  *  *  *  *  *  *  *  S T E E R E D  M.D.  *  *  *  *  *  *
  *  *  *
<  NCSU :
<  NCSU : output_file = smd.txt
<  NCSU : output_freq = 1 (0.002 ps)
<  NCSU :
<  NCSU : CV #1
<  NCSU :
<  NCSU :  <> path = (6.231, 5.000)
<  NCSU :  <> harm = (0.000, 10.000, 20.000, 30.000,
<  NCSU :      40.000, 50.000, 50.000, 50.000, 50.000)
...etc...
<    5.  TIMINGS
< 
--------------------------------------------------------------------------------
---
 >  ** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>' 
instead
4)
possible FAILURE:  check smd.txt.dif
/server-home/mjw/code/AMBER/amber11/test/ncsu/smd
1,56d0
< #
< # MD time (ps), CV, handle_position, spring_constant, work
< #
<       0.       6.2315682       6.2315682       0.       0.
<       0.002       6.2348041       6.2301100       0.4710400
0.0000068
<       0.004       6.2380460       6.2258143       1.7203200
0.0001502
<       0.006       6.2414006       6.2187993       3.5020800
0.0009567
...etc
5)
---------------------------------------
possible FAILURE:  check mdout.dif
/server-home/mjw/code/AMBER/amber11/test/ncsu/pmd
104,232c104
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ P I N N E D  M.D. ~~ ~~ ~~ ~~ ~~ ~~ 
~~ ~~ ~~
<  NCSU :
<  NCSU : output_file = pmd.txt
<  NCSU : output_freq = 1 (0.002 ps)
<  NCSU :
<  NCSU : CV #1 << anchor : position = 6.00000, strength = 10.00000 >>
<  NCSU :   type = 'MULTI_RMSD'
<  NCSU : <> group <> #1:
Is anyone seeing these and/or know anything about the cause of them?
All compiles and tests were done on my desktop machine (RHEL 4, gfortran
4.1.2).
regards,
Mark
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Received on Wed Mar 18 2009 - 01:10:07 PDT
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