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| From: | Guillaume Larsen |
| Subject: | Re: [ESPResSo] viscosity |
| Date: | Thu, 1 Apr 2010 15:51:07 +0000 |
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mea culpa... About the problems i mentioned below, i have just found the answer. The problem came from the omission of bond type when defining the polymers. So, fortunately the viscosity is positive. However, concerning the second problem (increasing the number of particles and polymers), i still have problems (but not the same). ESPResSo returns that he 'failed to place the polymer for n times'. Modifying the values of polymers bond length or the shield has no effect on the result, still the same problem. Somebody has a clue? Guillaume From: address@hidden To: address@hidden Date: Thu, 1 Apr 2010 13:31:02 +0000 Subject: [ESPResSo] viscosity dear all, Let me first give a short description of my system: particles + polymers in a 10*10*10 fully periodic box (setmd periodic 1 1 1). interactions are LJ + FENE + Coulomb P3M. An external force is applied to all particles and monomers along axis x. The DPD thermostat is employed. 2 'plane cell' constraints are set up (min z axis and max z axis) + associated constraints (tunable slip+LJ) The system is decomposed without verlet lists ('domain_decomposition -no_verlet_list'). I run the simulations using only one node since I plan to use the non-equilibrium MD calculation of the viscosity. The system is decomposed into to 2 slabs for NEMD. My questions are: -how come the viscosity returned by the function 'nemd viscosity' can have negative values? -When i run the simulation with few particles (100 particles + 20*10 monomers), ESPResSo returns something. But I want to add more particles (like 600+400) here is another problem : with a shield equals to 0.8 for instance, ESPResSo can not create the polymers (not enough space?) and with a lower value of the shield (0.2) the following errors occur : {086 particle coordinate out of range ...} and {063 plane constraint 0 violated by particle...}. It seems that polymers can not be created due to the different interactions... Thank you in advance for your help and suggestions! Guillaume Commander un cadeau en ligne discrètement? Voir la solution offerte par Internet Explorer8 Envie de naviguer sur Internet sans laisser de trace? La solution avec Internet Explorer 8 |
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