CCL: Need your help about " RESTARTED DUE TO LINMIN FAILURE
".
- From: "Ross Walker" <ross^^rosswalker.co.uk>
- Subject: CCL: Need your help about " RESTARTED DUE TO LINMIN
FAILURE ".
- Date: Fri, 28 Mar 2008 13:21:51 -0700
Sent to CCL by: "Ross Walker" [ross#,#rosswalker.co.uk]
Hi Andrew,
Please see: http://amber.scripps.edu/Questions/linmin.html
You are also probably better posting questions about amber to the amber mail
reflector. See http://amber.scripps.edu for details on how to subscribe.
All the best
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
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> -----Original Message-----
> From: owner-chemistry() ccl.net [mailto:owner-chemistry()
ccl.net]
> Sent: Friday, March 28, 2008 02:24
> To: Walker, Ross
> Subject: CCL: Need your help about " RESTARTED DUE TO LINMIN
> FAILURE ".
>
>
> Sent to CCL by: Andrew Turner [andrew.turner**ed.ac.uk]
>
> Hongqing,
>
> I think we need some more detail here to be able to help.
> What sort of
> system are you studying?
>
> Most often minimization problems are caused by a bad starting
> structure.
> What sort of configuration are you using? Can you check for bad
> contacts? Your electrostatic energy is getting out of control
> which is
> also suggestive of a bad starting configuration.
>
> You could try restraining the ions and letting the water relax first
> before minimizing the whole system.
>
> Andy
>
> Hongqing He leohhqa/sohu.com wrote:
> > Sent to CCL by: "Hongqing He" [leohhq~!~sohu.com]
> > Dear colleagues,
> >
> > There is an error in "Minimising the structure".
> >
> > Here is the input file:
> > intial minimisation solvent + ions
> > &cntrl
> > imin = 1,
> > maxcyc = 1000,
> > ncyc = 500,
> > ntb = 1,
> > cut = 10
> > /
> > Here is a part of the output file:
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 1 8.2637E+11 1.0194E+11 2.6974E+13
> O 26108
> >
> > BOND = 45960.0689 ANGLE = 1519.6372 DIHED
> = 3968.5744
> > VDWAALS = ************* EEL = -188894.8931 HBOND
> = 0.0000
> > 1-4 VDW = 2165.8427 1-4 EEL = 19481.8190
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 50 -4.8729E+04 1.5562E+02 3.0359E+04
> O 45560
> >
> > BOND = 44692.2739 ANGLE = 1763.6515 DIHED
> = 3988.5936
> > VDWAALS = 71542.7480 EEL = -192261.8813 HBOND
> = 0.0000
> > 1-4 VDW = 2126.4422 1-4 EEL = 19419.0077
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 100 -8.9496E+06 2.3719E+09 5.8696E+11
> O 7118
> >
> > BOND = 39871.3056 ANGLE = 1816.8594 DIHED
> = 3994.3607
> > VDWAALS = 61240.6536 EEL = -9078085.4300 HBOND
> = 0.0000
> > 1-4 VDW = 2110.8874 1-4 EEL = 19406.8604
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 150 -1.2010E+07 4.2881E+09 1.0612E+12
> O 7118
> >
> > BOND = 39871.3077 ANGLE = 1816.8594 DIHED
> = 3994.3607
> > VDWAALS = 61240.6553 EEL = ************* HBOND
> = 0.0000
> > 1-4 VDW = 2110.8874 1-4 EEL = 19406.8604
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 200 -7.7833E+07 1.8184E+11 4.4999E+13
> H2 44119
> >
> > BOND = 39871.3142 ANGLE = 1816.8594 DIHED
> = 3994.3607
> > VDWAALS = 61240.6611 EEL = ************* HBOND
> = 0.0000
> > 1-4 VDW = 2110.8874 1-4 EEL = 19406.8604
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 250 -1.4221E+07 6.0226E+09 1.4904E+12
> O 7118
> >
> > BOND = 39871.3085 ANGLE = 1816.8594 DIHED
> = 3994.3607
> > VDWAALS = 61240.6561 EEL = ************* HBOND
> = 0.0000
> > 1-4 VDW = 2110.8874 1-4 EEL = 19406.8604
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 300 -5.3996E+07 8.7448E+10 2.1640E+13
> H2 44119
> >
> > BOND = 39871.3146 ANGLE = 1816.8594 DIHED
> = 3994.3607
> > VDWAALS = 61240.6615 EEL = ************* HBOND
> = 0.0000
> > 1-4 VDW = 2110.8874 1-4 EEL = 19406.8604
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 350 -7.2116E+06 1.5344E+09 3.7971E+11
> H2 44119
> >
> > BOND = 39871.3227 ANGLE = 1816.8594 DIHED
> = 3994.3607
> > VDWAALS = 61240.6687 EEL = -7340037.9689 HBOND
> = 0.0000
> > 1-4 VDW = 2110.8874 1-4 EEL = 19406.8604
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 400 -2.0690E+07 1.2787E+10 3.1644E+12
> H2 44119
> >
> > BOND = 39871.3166 ANGLE = 1816.8594 DIHED
> = 3994.3607
> > VDWAALS = 61240.6633 EEL = ************* HBOND
> = 0.0000
> > 1-4 VDW = 2110.8874 1-4 EEL = 19406.8604
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 450 -8.1457E+07 1.9918E+11 4.9291E+13
> O 7118
> >
> > BOND = 39871.3125 ANGLE = 1816.8594 DIHED
> = 3994.3607
> > VDWAALS = 61240.6596 EEL = ************* HBOND
> = 0.0000
> > 1-4 VDW = 2110.8874 1-4 EEL = 19406.8604
> RESTRAINT = 0.0000
> >
> >
> > NSTEP ENERGY RMS GMAX
> NAME NUMBER
> > 500 -3.0695E+07 2.8206E+10 6.9800E+12
> H2 44119
> >
> > BOND = 39871.3155 ANGLE = 1816.8594 DIHED
> = 3994.3607
> > VDWAALS = 61240.6623 EEL = ************* HBOND
> = 0.0000
> > 1-4 VDW = 2110.8874 1-4 EEL = 19406.8604
> RESTRAINT = 0.0000
> >
> > .... RESTARTED DUE TO LINMIN FAILURE ...
> >
> > Does anybody tell me how to solve it?
> >
> > Thanks a lot.
> >
> > Hongqing>
> >
> >
>
> --
> ==================================
> Dr Andrew R. Turner
> Research Computing Officer
> e: andrew.turner]=[ed.ac.uk
> t: +44 (0)131 650 7748
> w: http://www.eastchem.ac.uk/rcf
> icq: 370-899-715
> p: School of Chemistry
> University of Edinburgh
> EH9 3JJ
> ==================================
>
>
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