2015-11-09 19:21 GMT-07:00 <nickyazh...@gmail.com>: > Hello, Rom, Christoph, Sikandar > > It seems that I got into the same trouble with you. > It was out of memory by using a large xml file. > Then I ran a single interaction or several interactions. > "Single" was much faster than "several". > However, some of the results were normol, some were "nan". > > ***.force > ... > 1.91 -2.89326427 3.107846992 i > 1.92 -1.848309842 2.648399863 i > 1.93 -0.5889638119 2.629085293 i > 1.94 0.4264542843 3.10001575 i > 1.95 0.7396249096 3.516476759 i > 1.96 0.06407534287 3.515091163 i > 1.97 -1.53992564 3.334205836 i > 1.98 -3.840262448 3.585295232 i > 1.99 -6.604819488 4.667911077 i > 2 -9.601481171 6.365280589 i > ... > > > ***.force > .. > 1.91 nan nan i > 1.92 nan nan i > 1.93 nan nan i > 1.94 nan nan i > 1.95 nan nan i > 1.96 nan nan i > 1.97 nan nan i > 1.98 nan nan i > 1.99 nan nan i > 2 nan nan i > ... > > > How to avoid these mistakes? You get NaNs if there is not enough statistics in each bin. Did you play with the frames_per_block option? The other option is to look at the rdf and pick min and max a little tighter, meaning so that it only covers the region where there is actually structure.
Maybe the other Christoph can say something about that issue. Christoph > > Thanks in Advance, > Nickya > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
