[gmx-users] gmxtest results: improper call in complex/acetonitrileRF

[Bruce Ray]

I compiled gromacs 3.3.2 under Mac OS X 10.3.9 with
gcc version 3.3.
I ran the gromacs tests for both single and double
precision and
got the following results:

   %./gmxtest.pl all
   All 16 simple tests PASSED
   FAILED. Check files in acetonitrilRF
   FAILED. Check files in dec+water
   2 out of 14 complex tests FAILED
   All 63 kernel tests PASSED
   All 45 pdb2gmx tests PASSED


   %./gmxtest.pl -double all
   All 16 simple tests PASSED
   FAILED. Check files in acetonitrilRF
   1 out of 14 complex tests FAILED
   All 63 kernel tests PASSED
   All 45 pdb2gmx tests PASSED



In the single precision dec+water test, the error was
from numerical
accuracy as shown:

   %tail /complex/dec+water/checkpot.out
   
   comparing energy file reference_s.edr and ener.edr
   
   There are 41 terms in the energy files
   
   There are 5 terms to compare in the energy files
   
   LJ (SR)          step  34:      -0.21167,  step 
34:     -0.17627
   
   Files read succesfully



However, the error in acetonitrilRF is a call that
should not
have been made:

   %tail -30 complex/acetonitrilRF/md.log
   
   Initializing LINear Constraint Solver
     number of constraints is 526
     average number of constraints coupled to one
constraint is 0.0

      Rel. Constraint Deviation:  Max    between atoms
    RMS
          Before LINCS         0.004201    766    767 
 0.001573
           After LINCS         0.000001    454    455 
 0.000000
    
   
   Constraining the coordinates at t0-dt (step -1)
      Rel. Constraint Deviation:  Max    between atoms
    RMS
          Before LINCS         0.000121    796    797 
 0.000045
           After LINCS         0.000001    685    686 
 0.000000

   Started mdrun on node 0 Mon Oct 22 08:47:16 2007
   Initial temperature: 326.673 K
   Configuring nonbonded kernels...
   
   
   
  
-------------------------------------------------------
   Program mdrun, VERSION 3.3.2
   Source code file: network.c, line: 437
   
   Routine should not have been called:
   gmx_sumi
  
-------------------------------------------------------
   
   "Is That a Real Poncho ?" (F. Zappa)
   


Sincerely,


-- 
Bruce D. Ray, Ph.D.
Associate Scientist, and Operations Director
NMR Center
IUPUI
Physics Dept.
402 N. Blackford St.
Indianapolis, IN  46202-3273


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