AMBER: AIX 5 test failures: -NaNQ from Patrick McCarren on 2007-04-19 (Amber Archive Apr 2007)

From: Patrick McCarren <mccarren.chem.ucla.edu>
Date: Thu, 19 Apr 2007 16:30:35 -0700

AMBER 9 (patched up to bug 34) compiled with no errors on an IBM P655+
machine running AIX 5.2.0.0 with xlf enterprise edition 10.1 at ARSC,
but some tests failed: crambin_divcon, 2pk4_stan, amoeba_jac, tp.mol2,
ash.mol2, sustiva.mol2, fluorescein.mol2, frcmod, DGN.mol2 with NaNQ
values. We didn't have this problem on our commodity intel and opteron
machines. See http://www.chem.ucla.edu/~mccarren/TEST_FAILURES.dff.txt
and a selection of messages below. Does anyone have any ideas on how to
fix this or what's causing it? Thanks,

Patrick McCarren
UCLA

/wrkdir/mccarren/amber9/test/qmmm2/crambin
82c86
< 1 1.580E+3 2.654E+2 4.228E+3 SG 373

---
 >       1            -NaNQ          -NaNQ     8.351E+1     CG        592
114,118c93,97
<       5       1.283E+3     2.307E+2     3.670E+3     SG        373
<  BOND    =       52.706  ANGLE   =       71.855  DIHED      =      175.646
<  VDWAALS =     1829.840  EEL     =    -3263.747  EGB        =        0.
<  1-4 VDW =      179.449  1-4 EEL =     2324.257  RESTRAINT  =        0.
<  PM3ESCF =      -86.627
---
 >       1            -NaNQ          -NaNQ     8.351E+1     CG        592
 >  BOND    =       53.126  ANGLE   =       71.909  DIHED      =      
175.658
 >  VDWAALS =     2120.633  EEL     =    -3258.619  EGB        =        0.
 >  1-4 VDW =      179.433  1-4 EEL =     2324.264  RESTRAINT  =        0.
 >  PM3ESCF =         -NaNQ
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
/wrkdir/mccarren/amber9/test/qmmm2/2pk4
89a90,93
 >  QMMM: Warning: No Convergence in SCF Calculation;
 >  QMMM: Maximum Iteraction Count Has Been Reached
 >  QMMM: Job will continue with unconverged SCF
 >  QMMM: Energies and forces this step will not be accurate
91c95
<       1      -2.732E+2     4.788E+1     1.156E+3     SG        319
---
 >       1            -NaNQ          -NaNQ     0.     N           1
95,120c99
<  AM1ESCF =     -275.132
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       2      -3.068E+2     4.566E+1     1.088E+3     SG        319
<  BOND    =      102.150  ANGLE   =      358.630  DIHED      =      679.810
<  VDWAALS =      370.536  EEL     =    -3985.345  EGB        =        0.
<  1-4 VDW =      320.744  1-4 EEL =     2123.792  RESTRAINT  =        0.
<  AM1ESCF =     -277.206
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       3      -3.452E+2     4.318E+1     1.013E+3     SG        319
<  BOND    =      100.813  ANGLE   =      357.771  DIHED      =      679.722
<  VDWAALS =      337.058  EEL     =    -3985.319  EGB        =        0.
<  1-4 VDW =      320.794  1-4 EEL =     2123.643  RESTRAINT  =        0.
<  AM1ESCF =     -279.749
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       4      -3.886E+2     4.046E+1     9.323E+2     SG        319
<  BOND    =       99.172  ANGLE   =      356.699  DIHED      =      679.612
<  VDWAALS =      299.751  EEL     =    -3985.285  EGB        =        0.
<  1-4 VDW =      320.852  1-4 EEL =     2123.454  RESTRAINT  =        0.
<  AM1ESCF =     -282.872
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       5      -4.370E+2     3.751E+1     8.450E+2     SG        319
<  BOND    =       97.154  ANGLE   =      355.354  DIHED      =      679.472
<  VDWAALS =      258.742  EEL     =    -3985.238  EGB        =        0.
<  1-4 VDW =      320.916  1-4 EEL =     2123.214  RESTRAINT  =        0.
<  AM1ESCF =     -286.709
<   Maximum number of minimization cycles reached.
---
 >  AM1ESCF =         -NaNQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
/wrkdir/mccarren/amber9/test/antechamber/tp
7,19c7,19
<       1 CG         -1.959    0.102    0.795 ca        1 TP       -0.118
<       2 CD1        -1.249    0.602   -0.303 ca        1 TP       -0.113
<       3 CD2        -2.071    0.865    1.963 ca        1 TP        0.016
<       4 CE1        -0.646    1.863   -0.234 ca        1 TP       -0.137
<       5 C6         -1.472    2.129    2.031 ca        1 TP       -0.145
<       6 CZ         -0.759    2.627    0.934 ca        1 TP       -0.112
<       7 HE2        -1.558    2.719    2.931 ha        1 TP        0.129
<       8 S15        -2.782    0.365    3.060 sh        1 TP       -0.254
<       9 H19        -3.541    0.979    3.274 hs        1 TP        0.191
<      10 H29        -0.787   -0.043   -0.938 ha        1 TP        0.134
<      11 H30         0.373    2.045   -0.784 ha        1 TP        0.133
<      12 H31        -0.092    3.578    0.781 ha        1 TP        0.133
<      13 H32        -2.379   -0.916    0.901 ha        1 TP        0.143
---
 >       1 CG         -1.959    0.102    0.795 ca        1 TP         -NaNQ
 >       2 CD1        -1.249    0.602   -0.303 ca        1 TP         -NaNQ
 >       3 CD2        -2.071    0.865    1.963 ca        1 TP         -NaNQ
 >       4 CE1        -0.646    1.863   -0.234 ca        1 TP         -NaNQ
 >       5 C6         -1.472    2.129    2.031 ca        1 TP         -NaNQ
 >       6 CZ         -0.759    2.627    0.934 ca        1 TP         -NaNQ
 >       7 HE2        -1.558    2.719    2.931 ha        1 TP         -NaNQ
 >       8 S15        -2.782    0.365    3.060 sh        1 TP         -NaNQ
 >       9 H19        -3.541    0.979    3.274 hs        1 TP         -NaNQ
 >      10 H29        -0.787   -0.043   -0.938 ha        1 TP         -NaNQ
 >      11 H30         0.373    2.045   -0.784 ha        1 TP         -NaNQ
 >      12 H31        -0.092    3.578    0.781 ha        1 TP         -NaNQ
 >      13 H32        -2.379   -0.916    0.901 ha        1 TP         -NaNQ
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Received on Sun Apr 22 2007 - 06:07:36 PDT