Re: [ESPResSo-devel] [bug #46210] "analyze pressure" affecting simulation

[Nicholas Jin]

Hi Peter,

I have created a barebones tcl script that replicates the simulation I am trying to run. I have attached it below (demo.tcl).
As a warning, this script writes 1000 pdb files to whatever directory it's currently in.

Commenting out the set pressure [analyze pressure] causes qualitatively massive changes in the simulation.

Espresso 3.3.0 is compiled with the following features:

/* Generic features */

#define PARTIAL_PERIODIC

#define EXTERNAL_FORCES

#define CONSTRAINTS

#define EXCLUSIONS

#define COMFORCE

#define COMFIXED

#define MOLFORCES

#define NPT

#define DPD

/* Interaction features */

#define TABULATED

#define LENNARD_JONES

#define LENNARD_JONES_GENERIC

#define LJ_ANGLE

#define SMOOTH_STEP

#define BOND_ANGLE

Thanks for your help!
Nick

On Thu, Oct 15, 2015 at 4:22 AM, Peter Košovan <address@hidden> wrote:

Hi Nick,

I believe that analyze pressure is used by many people and if none has reported an exploding simulation upon the call, I suspect this issue is related to some specific feature of your simulations.

Providing a minimal example to enable others reproduce the bug would be very helpful. Otherwise, only a person fully familiar with your simulations can diagnose the problem.

Best,

peter

On Wed, Oct 14, 2015 at 10:15 PM, Nicholas Jin <address@hidden> wrote:

URL:
  <http://savannah.nongnu.org/bugs/?46210>

                 Summary: "analyze pressure" affecting simulation
                 Project: ESPResSo
            Submitted by: njin
            Submitted on: Wed 14 Oct 2015 08:15:00 PM GMT
                Category: Simulation core
                Severity: 3 - Normal
                  Status: None
             Assigned to: None
             Open/Closed: Open
         Discussion Lock: Any
                 Release: None
           Fixed Release: None

    _______________________________________________________

Details:

Hi all,

The tcl command "analyze pressure" is causing misbehavior in my simulations.
Absent this analysis command everything runs fine, but once the analysis runs
the simulation explodes.

This occurs in espresso-3.3.0. Let me know what other information you might
need to diagnose this issue.

Best,
Nick (address@hidden)




    _______________________________________________________

Reply to this item at:

  <http://savannah.nongnu.org/bugs/?46210>

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--

Dr. Peter Košovan

Department of Physical and Macromolecular Chemistry

Faculty of Science, Charles University in Prague, Czech Republic

Katedra fyzikální a makromolekulární chemie

Přírodovědecká fakulta Univerzity Karlovy v Praze

www.natur.cuni.cz/chemistry/fyzchem/
Tel. +420221951290

Fax +420224919752

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demo.tcl
Description: Tcl script