dump accuracy and rerun conflict?

Hello everyone,

I 'm testing the rerun to calculate the radial distribution function option . However , I have some inconsistencies in thermo_style output .

Despite running the rerun with the same settings of the original output values ​​shown in thermo output vary slightly.

The accuracy of the dump file original you get is what causes these differences? you can generate a dump with more decimals?

Thermo output original:
Step Temp TotEng KinEng PotEng E_pair
100 1729.414 3.3529927e-17 3.0908985e-17 2.6209423e-18 2.6209423e-18
110 94.4 3.3370378e-17 1.6871658e-18 3.1683212e-17 -4.5783648e-18
120 94.4 3.3366648e-17 1.6871658e-18 3.1679482e-17 -6.3082917e-18
130 94.4 3.3360764e-17 1.6871658e-18 3.1673598e-17 -6.8977336e-18
140 94.4 3.3358247e-17 1.6871658e-18 3.1671081e-17 -7.1189137e-18
150 94.4 3.3353137e-17 1.6871658e-18 3.1665971e-17 -7.2337204e-18
160 94.4 3.3351294e-17 1.6871658e-18 3.1664128e-17 -7.2563116e-18
170 94.4 3.3351058e-17 1.6871658e-18 3.1663892e-17 -7.3368659e-18
180 94.356775 3.3350338e-17 1.6863933e-18 3.1663945e-17 -7.3351834e-18
190 94.4 3.3349295e-17 1.6871658e-18 3.166213e-17 -7.4367777e-18
200 94.4 3.3349979e-17 1.6871658e-18 3.1662813e-17 -7.3992044e-18

Thermo output rerun:
Step Temp TotEng KinEng PotEng E_pair
100 1729.4144 3.3529724e-17 3.0908992e-17 2.6207322e-18 2.6207322e-18
110 94.399986 -2.8911854e-18 1.6871656e-18 -4.578351e-18 -4.578351e-18
120 94.399998 -4.6210881e-18 1.6871658e-18 -6.3082539e-18 -6.3082539e-18
130 94.399991 -5.2105793e-18 1.6871657e-18 -6.897745e-18 -6.897745e-18
140 94.400008 -5.4317486e-18 1.687166e-18 -7.1189146e-18 -7.1189146e-18
150 94.399995 -5.5465463e-18 1.6871657e-18 -7.2337121e-18 -7.2337121e-18
160 94.399999 -5.5691316e-18 1.6871658e-18 -7.2562975e-18 -7.2562975e-18
170 94.40001 -5.6497334e-18 1.687166e-18 -7.3368994e-18 -7.3368994e-18
180 94.356784 -5.6488515e-18 1.6863935e-18 -7.335245e-18 -7.335245e-18
190 94.399994 -5.7495555e-18 1.6871657e-18 -7.4367212e-18 -7.4367212e-18
200 94.400001 -5.7120418e-18 1.6871659e-18 -7.3992077e-18 -7.3992077e-18

The original file attachment ( in.simulacion ) and rerun ( in.rerun ) .

Regards

in.rerun (1.67 KB)

in.simulacion (2.38 KB)

Hello everyone,

I 'm testing the rerun to calculate the radial distribution function option
. However , I have some inconsistencies in thermo_style output .

Despite running the rerun with the same settings of the original output
values shown in thermo output vary slightly.

but insignificantly!

The accuracy of the dump file original you get is what causes these
differences? you can generate a dump with more decimals?

yes. have you looked at the documentation. it is all there.

axel.

> Hello everyone,
>
> I 'm testing the rerun to calculate the radial distribution function
option
> . However , I have some inconsistencies in thermo_style output .
>
> Despite running the rerun with the same settings of the original output
> values shown in thermo output vary slightly.

but insignificantly!

If it is really insignificant. But still causes me concern :smiley: .

> The accuracy of the dump file original you get is what causes these
> differences? you can generate a dump with more decimals?

yes. have you looked at the documentation. it is all there.

Thanks , I will see how increase this. I am relieved to know the cause.

See dump_modify format for hi precision output

Steve

Thanks dump_modify format option worked for me.

Cheers