|Subject:||Re: [ESPResSo-users] Fwd: latest version of Espresso|
|Date:||Sat, 29 Mar 2014 22:48:16 -0400|
Thank you for your help! Now I can run the code and temperature is controlled well. One thing to mention is that I can run it using gcc 4.8.1 compiler; but if I use intel compiler, after about 80 steps, it gives the zero electric field warning.
Date: Mon, 24 Mar 2014 16:02:10 +0100
Subject: Re: [ESPResSo-users] Fwd: latest version of Espresso
Note that you will get NaNs for the coulomb (and also total) energy. I think this happens because the wall charges are very close nearby which causes the shortrange part of the coulomb energy to explode. There might be a fix in the future, for now you will have to calculate the coulomb energy yourself (if you need it anyways).
I think the main problem was that you called iccp3m without setting up p3m and that you used individual temperatures for the ions.
Hello Xikai,I tested your script and altered it at some points so that it works fine for me. See the comments in the tcl file for more explanations.
About the compilation, one error was related to a cuda library, maybe try configure --without-cuda.Greets,
No clue about the other error (conftest.cpp(11): error #2379: cannot open source file "ac_nonexistent.h"). Maybe someone can help here...
2014-03-24 2:40 GMT+01:00 Xikai Jiang <address@hidden>:
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