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? 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
