AMBER Archive (2004)

Subject: AMBER: anal error

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Thu Sep 30 2004 - 15:28:35 CDT

Dear all,

I'm using ANAL to evaluate the pairwise intermolecular energies (ntf =
7) of a organic solvent box (416 molecules). I make each molecule a
separate group, but I find 3 suspicious values corresponding to pairs
<1,4>,<3,3>,<4,4>, which I highlighted with * in the excerpt of the ANAL
output. However, if I only define 3 groups for residue 1, 3, and 4. The
results appear to be OK. I tried a pgf90, but the binary gave me
segmentation fault error, which also happened to g77 compiled ANAL from
amber7. Visually, all three molecules are OK. I'd appreciate if someone
can give me a hint how I may get this corrected.

The ANAL (amber8) I'm using is compiled with ifort compiler on AMD opteron

--- 416 individual groups ---
             1 2 3 4 5 6
        7 8 9 10
1 -5.253 0.024 -0.044 *-3745.061* -0.015 0.016
    -0.010 -0.060 -0.046 0.005
2 0.024 -6.592 0.004 -0.004 -0.046 0.001
   0.001 -0.004 0.002 -1.949
3 -0.044 0.004 *-6340.072* -0.126 -0.004 0.000
    -0.037 0.002 -0.008 -0.002
4 -3745.061 -0.004 -0.126 *-10085.965* -0.028 0.001
    -0.006 0.001 0.009 -0.013

--- 3 individual groups ---
             1 2 3 4
     1 -5.253 -0.044 0.023 -34.187
     2 -0.044 -6.628 -0.126 -36.104
     3 0.023 -0.126 -7.437 -31.108
     4 -34.187 -36.104 -31.108 -9957.663

Guanglei
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