Thanks very much for your reply. I have peformed the heating process according your suggestions (ntpr=1), and the heating process proceeds a few steps beforing stoping. I noticed that the system bursted from the obtained restrart file. Dose this mean that the minimization prior to MD was too short and I need to perform a longer minimization? This is the output file,
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -15181.2108 EKtot = 0.0000 EPtot = -15181.2108
BOND = 2.2808 ANGLE = 61.4491 DIHED = 6.7048
1-4 NB = 4.7038 1-4 EEL = -193.6156 VDWAALS = 3412.7372
EELEC = -18475.4708 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2619E-04
------------------------------------------------------------------------------
NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 654.81 PRESS = 0.0
Etot = -11269.0658 EKtot = 3912.1450 EPtot = -15181.2108
BOND = 2.2808 ANGLE = 61.4491 DIHED = 6.7048
1-4 NB = 4.7038 1-4 EEL = -193.6156 VDWAALS = 3412.7372
EELEC = -18475.4708 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.2619E-04
------------------------------------------------------------------------------
NSTEP = 2 TIME(PS) = 0.004 TEMP(K) = NaN PRESS = 0.0
Etot = NaN EKtot = NaN EPtot = -10048.4976
BOND = 2.2645 ANGLE = 61.4926 DIHED = 6.7032
1-4 NB = 4.6909 1-4 EEL = -193.5540 VDWAALS = 3901.9997
EELEC = -13832.0968 EHBOND = 0.0000 RESTRAINT = 0.0024
EAMBER (non-restraint) = -10048.5000
Ewald error estimate: 0.1777E-03
------------------------------------------------------------------------------
> -----原始邮件-----
> 发件人: "David A Case" <case.biomaps.rutgers.edu>
> 发送时间: 2014年11月10日 星期一
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] a problem on heating the system
>
> On Mon, Nov 10, 2014, ZHAO Ruisheng wrote:
>
> > My heating process proceeds only one ster before stoping, and no warning
> > message appeard in the output file. This is the lase few lines of the
> > output file,
>
> Try setting ntpr=1: that may give you some more information.
>
> Run a short job (with ntpr=1) in serial, rather than in parallel: that may
> also provide more information, since errors on non-master nodes can sometimes
> get lost. (I'm assuming you know that the test cases in parallel pass in your
> environment.)
>
> ...good luck...dac
>
>
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Received on Tue Nov 11 2014 - 01:00:02 PST
