AMBER Archive (2006)

Subject: Re: AMBER: Did these differences come from so-called "different machines" ?

From: David A. Case (case_at_scripps.edu)
Date: Sun Apr 30 2006 - 23:09:35 CDT

On Sun, Apr 30, 2006, Zhihong Yu wrote:
>
> I examined the two out files carefully and
> find that: the results of steepest descent minimizations are completely
> same, but after 50 conjugate gradient minimizations the results begin to
> be different bit by bit, the final results are :
>
> My result:
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1000 -3.9091E+04 7.9419E-01 3.5390E+01 Na+ 641
>
> BOND = 2859.5296 ANGLE = 435.5573 DIHED = 452.7539
> VDWAALS = 6985.1288 EEL = -50065.8360 HBOND = 0.0000
> 1-4 VDW = 248.0616 1-4 EEL = -294.5216 RESTRAINT = 288.7350
>
>
> Their result:
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1000 -3.8989E+04 5.9208E-01 2.7355E+01 P 446
>
> BOND = 2829.9826 ANGLE = 433.7389 DIHED = 452.8278
> VDWAALS = 6893.6489 EEL = -49839.8168 HBOND = 0.0000
> 1-4 VDW = 248.3104 1-4 EEL = -294.6786 RESTRAINT = 286.5245
> EAMBER = -39275.9867
>
> Now my question is : Are these differences in conjugate gradient
> minimization in error range? Did these differences come from so-called
> "different machines" in manual Page 10?

yes....dac

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