BDP thermostat on qbox-1.60.0

[tadashiogitsu]

Hi Francois and all,

I'm reporting a problem I encounter with BDP thermostat on qbox version 1.60.0.

I ran a MD simulation of water (64 D2O molecules) at ??PBE ambient condition?? with BDP thermostat (th_temp = 400K, th_time = 5000 AU). Somewhat the simulation temperature dropped to at around 330K (not 400K) and stabilized there. I attach the input file (md.i), the temperature profile containing, <etotal>, <ekin_ion>, <econst>, <temp_ion>, (eng_H2O_64_BDP.dat) and <etotal_int> profile (e15.dat). At the first sight, the convergence seems to be ok but I might be overlooking something.

Let me know what I should check. Thanks!

Best,
Tadashi

[fgygi]

Hi Tadashi,
Could you attach the output file of the run? (a gzipped tar file is best)
Thanks
Francois

[tadashiogitsu]

Hi Francois,

#I had to split the tgz file as it exceeded the limit of this web (2MB).

The uploaded tgz + split files contains the output, psedudopotetials, and the sys file (just in case you are interested in reproducing the results). Let me know if you need anything else. Thanks!

cat x? > tmp.tgz
tar zxvf tmp.tgz

will give you the files mentioned above. Let me know if this works.

Tadashi

[fgygi]

It looks like the attachments do not get posted. I extended the size limit to 5MB. Could you retry?

[tadashiogitsu]

Hi Francois,

The web interface still complains that the limit is 2MB. Perhaps, it takes little time to reflect the change of setting? I'll try later again.

Tadashi