AMBER Archive (2009)

Subject: [AMBER] unsolved verbosity when running minimization

From: albert albert (albertassonke_at_googlemail.com)
Date: Mon Jul 06 2009 - 14:09:02 CDT

Dear Amber10 users,

Greetings.

I am receiving the following error, when running a short test of
minimization.

   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 6.8820E+07 NaN 4.8579E+08 O 6909

 BOND = 331518.9485 ANGLE = 122306.0419 DIHED =
25856.5243
 VDWAALS = 29603626.4080 EEL = -157089.9138 EGB =
-11490.7944
 1-4 VDW = 38871594.5924 1-4 EEL = 33205.3388 RESTRAINT =
0.0000

I didn't understand the origin of this verbosity in my MPI.

Regards

Alabert
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