AMBER Archive (2006)

Subject: AMBER: I got the error meassage in testcase of QMMM

From: Lee Kyung-koo (daum203_at_hanmail.net)
Date: Fri Nov 03 2006 - 23:33:44 CST


Dear amber users.

 

I installed amber9 single version in intel itanium server called white box.

 

After install, I runned testcase with make test.sander.QMMM.

 

In crambin_md.out, I got strange messages as follow.

 

 

 

QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after   1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E =  -0.2405E+06 DeltaE =   0.3389E-01 DeltaP =   0.2716E-01
QMMM: Smallest DeltaE =   0.3947E-02 DeltaP =   0.5110E-01 Step =     74
  
vlimit exceeded for step     12; vmax =    97.6111

 NSTEP =       13   TIME(PS) =       0.013  TEMP(K) =225909.57  PRESS =     0.0
 Etot   =    451172.1988  EKtot   =    430968.5927  EPtot      =     20203.6062
 BOND   =      4024.0664  ANGLE   =      1678.7050  DIHED      =       287.1010
 1-4 NB =       711.2278  1-4 EEL =      1392.5041  VDWAALS    =     14500.9432
 EELEC  =     -2655.7647  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 PM3ESCF=       264.8234
 ------------------------------------------------------------------------------
 
vlimit exceeded for step     13; vmax =   166.7207
 
 NSTEP =       14   TIME(PS) =       0.014  TEMP(K) =238315.34  PRESS =     0.0
 Etot   =  NaN            EKtot   =    454635.1305  EPtot      =  NaN
 BOND   =      7272.5566  ANGLE   =      3034.5161  DIHED      =  NaN
 1-4 NB =     29205.4903  1-4 EEL =      1393.4460  VDWAALS    =     17384.2129
 EELEC  =     -2585.3770  EHBOND  =         0.0000  RESTRAINT  =         0.0000
 PM3ESCF=       607.2381
 ------------------------------------------------------------------------------

In other output file this messages were appeared.

 

How can I overcom this warning?

 

Take care.

 



"우리 인터넷, Daum" http://www.daum.net 『평생쓰는 무료 한메일넷』
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