AMBER Archive (2004)

Subject: AMBER: Minimization error

From: opitz_at_che.udel.edu
Date: Fri Aug 20 2004 - 14:43:31 CDT

('binary' encoding is not supported, stored as-is) Dear Amber Community,

I am running a minimization of a polymer on two different systems, same
input parameters.
The one system is running on an octane with 2 processors, the other run
is run on a cluster where it uses 4 processors.
The run on octane starts to show "Restarted due to Linmin failure" after
some time, while the cluster does not. Why does this happen, and what
does it mean?

I will include the output right before this error from both files:

Octane:

   NSTEP ENERGY RMS GMAX NAME NUMBER
   6150 -3.2323E+02 3.8800E-01 1.4320E+00 O1 954

 BOND = 28.8011 ANGLE = 291.2992 DIHED = 348.4638
 VDWAALS = -203.5855 EEL = 18.4040 HBOND = 0.0000
 1-4 VDW = 170.3680 1-4 EEL = -976.9805 RESTRAINT = 0.0000

   NSTEP ENERGY RMS GMAX NAME NUMBER
   6200 -3.7139E+02 2.0144E+00 4.9200E+01 C3 464

 BOND = 30.3892 ANGLE = 261.0022 DIHED = 328.8931
 VDWAALS = -186.4758 EEL = 2.8240 HBOND = 0.0000
 1-4 VDW = 170.3365 1-4 EEL = -978.3610 RESTRAINT = 0.0000

     .... RESTARTED DUE TO LINMIN FAILURE ...

   NSTEP ENERGY RMS GMAX NAME NUMBER
   6250 -4.1619E+02 1.5099E+00 2.0467E+01 C5 579

 BOND = 30.1880 ANGLE = 261.8499 DIHED = 327.0155
 VDWAALS = -197.5285 EEL = -29.1312 HBOND = 0.0000
 1-4 VDW = 169.8159 1-4 EEL = -978.3960 RESTRAINT = 0.0000

Cluster:

   NSTEP ENERGY RMS GMAX NAME NUMBER
   6150 -1.9179E+02 7.3055E-01 3.7243E+00 H8 470

 BOND = 32.7233 ANGLE = 315.9918 DIHED = 350.8293
 VDWAALS = -113.0110 EEL = -0.3157 HBOND = 0.0000
 1-4 VDW = 198.3466 1-4 EEL = -976.3527 RESTRAINT = 0.0000

   NSTEP ENERGY RMS GMAX NAME NUMBER
   6200 -1.9179E+02 7.3054E-01 3.7243E+00 H8 470

 BOND = 32.7231 ANGLE = 315.9913 DIHED = 350.8292
 VDWAALS = -113.0129 EEL = -0.3157 HBOND = 0.0000
 1-4 VDW = 198.3461 1-4 EEL = -976.3527 RESTRAINT = 0.0000

   NSTEP ENERGY RMS GMAX NAME NUMBER
   6250 -1.9179E+02 7.3053E-01 3.7242E+00 H8 470

 BOND = 32.7229 ANGLE = 315.9908 DIHED = 350.8291
 VDWAALS = -113.0148 EEL = -0.3157 HBOND = 0.0000
 1-4 VDW = 198.3455 1-4 EEL = -976.3527 RESTRAINT = 0.0000

Thanks,

Armin

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