AMBER Archive (2006)

Subject: Re: AMBER: MD job stopped without any error information?

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Mon Feb 27 2006 - 09:55:47 CST

Hi,

It looks like you were running NVT before and switched to NPT for the
restart. And the system density is low if it's aqueous solution. And it
seems you are not restarting but reinitializing your velocities because
your temperature is too high in the 2nd output. Without more on your
input, it's hard to tell what's going on in your system.

Guanglei

ying xiong wrote:
> Dear sir,
> When I run a MD job in which all the backbone atoms were fixed, the job stopped without any error information. Please see the last step:
> ------------------------------------------------------------------------------
> check COM velocity, temp: 0.001876 0.01(Removed)
>
> NSTEP = 66000 TIME(PS) = 132.000 TEMP(K) = 297.26 PRESS = 0.0
> Etot = -115497.8257 EKtot = 26774.9162 EPtot = -142272.7419
> BOND = 734.6621 ANGLE = 2500.8806 DIHED = 3090.1269
> 1-4 NB = 1467.5182 1-4 EEL = 13090.5211 VDWAALS = 10526.5964
> EELEC = -174608.9002 EHBOND = 0.0000 RESTRAINT = 925.8531
> EAMBER (non-restraint) = -143198.5950
> Ewald error estimate: 0.4388E-04
> ------------------------------------------------------------------------------
> When I restart this job, it still can't continue. Please see the information:
> What's matter with this job?
> -------------------------------------------------------------------------------
> 4. RESULTS
> --------------------------------------------------------------------------------
>
> ---------------------------------------------------
> APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
> using 5000.0 points per unit in tabled values
> TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
> | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
> | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
> ---------------------------------------------------
> | Local SIZE OF NONBOND LIST = 4750811
> | TOTAL SIZE OF NONBOND LIST = 15671042
>
> NSTEP = 0 TIME(PS) = 132.000 TEMP(K) = 436.06 PRESS = -600.3
> Etot = -102985.4337 EKtot = 39276.1242 EPtot = -142261.5579
> BOND = 759.6675 ANGLE = 2531.1736 DIHED = 3092.8915
> 1-4 NB = 1466.2119 1-4 EEL = 13072.9271 VDWAALS = 10548.0487
> EELEC = -174625.7221 EHBOND = 0.0000 RESTRAINT = 893.2438
> EAMBER (non-restraint) = -143154.8017
> EKCMT = 11578.5782 VIRIAL = 18515.4088 VOLUME = 535195.5139
> Density = 0.8374
> Ewald error estimate: 0.9154E-04
> ------------------------------------------------------------------------------
>
>
>
> 　　　　　　　　ying xiong
> 　　　　　　　　yxiong99_at_163.com
> 　　　　　　　　　　2006-02-27
>
>
>
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