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Re: [ESPResSo-users] Control Temperature in version 3.2
From: |
Olaf Lenz |
Subject: |
Re: [ESPResSo-users] Control Temperature in version 3.2 |
Date: |
Mon, 13 May 2013 20:48:48 +0200 |
User-agent: |
Mozilla/5.0 (X11; Linux x86_64; rv:17.0) Gecko/20130407 Thunderbird/17.0.5 |
Hi!
Could you try whether this also happens when you turn off
ROTATION_PER_PARTICLE?
In general, when you just do a standard simulation, DO NOT turn on
ROTATION, as this will make ESPResSo significantly slower.
Anyway, this is a problem that should be solved.
Olaf
On 05/13/2013 08:43 PM, Salvador H-V wrote:
> Dear All,
>
> I have a one-dimensional system of spherical particles of diameter
> sigma move along a line.
>
> I am using # --- The simulation Box is periodic in only one
> direction setmd periodic 1 0 0 setmd box_l $bl $bl $bl and the
> interaction potential is either the WCA, hertzian or Gaussian
> potential
>
> My compilation of ESPresSo is as follows: ESPResSo-3.2.0 {
> Compilation status { FFTW } { CONSTRAINTS } { ROTATIONAL_INERTIA } {
> BOND_ANGLE_HARMONIC } { GAY_BERNE } { GAUSSIAN } { COMFIXED } {
> HERTZIAN } { PARTIAL_PERIODIC } { LENNARD_JONES } {
> VIRTUAL_SITES_RELATIVE } { EXTERNAL_FORCES } { TABULATED } { ROTATION
> } { SOFT_SPHERE } { VIRTUAL_SITES_NO_VELOCITY } {
> LENNARD_JONES_GENERIC } { ROTATION_PER_PARTICLE } { BOND_VIRTUAL } }
>
> I am running the simulation with: { langevin 1.0 1.0 }
>
> However, with the current version of ESPresSo 3.2.0, I have problems
> to control the temperature with any of the above mentioned
> potentials.
>
> WCA-Potencial {0 0 lennard-jones 1.0 0.5 0.5612310241546865 0.25 0.0
> 0.0 0.0 } t=1.000000000000001 E=1.784989386884216, T=3.5299316707096
> (LJ cap = 20) t=2.000000000000001 E=2.105429430274374,
> T=4.149024028202554 (LJ cap = 30)
>
> However, for the same script with the same set of parameters using
> version 3.1.1, I get the following {0 0 lennard-jones 1.0 0.5
> 0.5612310241546865 0.25 0.0 0.0 0.0 } { langevin 1.0 1.0 }
>
> t=1.000000000000001 E=0.4317609210550725, T=0.8207101850023056 (LJ
> cap = 20) t=2.000000000000001 E=0.5662738721667048,
> T=1.071506110193384 (LJ cap = 30)
>
> I observe the same problem with both WCA and Hertzian potentials.
> Correct temperature in 3.1.1 but not in 3.2.0
>
> Does any body could shed some light? Any suggestion would be
> greatly appreciated.
>
> Thanks a lot in advance,
>
> Salvador
>
>
>
--
Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
Phone: +49-711-685-63607
olenz.vcf
Description: Vcard
- [ESPResSo-users] Control Temperature in version 3.2, Salvador H-V, 2013/05/13
- Re: [ESPResSo-users] Control Temperature in version 3.2,
Olaf Lenz <=
- Re: [ESPResSo-users] Control Temperature in version 3.2, Salvador H-V, 2013/05/13
- Re: [ESPResSo-users] Control Temperature in version 3.2, Axel Arnold, 2013/05/13
- Re: [ESPResSo-users] Control Temperature in version 3.2, Olaf Lenz, 2013/05/14
- Re: [ESPResSo-users] Control Temperature in version 3.2, Axel Arnold, 2013/05/14
- Re: [ESPResSo-users] Control Temperature in version 3.2, Salvador H-V, 2013/05/14
- Re: [ESPResSo-users] Control Temperature in version 3.2, Axel Arnold, 2013/05/14