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2015-10-22 6:29 GMT-06:00 Rom <[email protected]>: > Hi Guys, > > an error occurred: > std::bad_alloc Hmm: <http://www.cplusplus.com/reference/new/bad_alloc/>: "Type of the exceptions thrown by the standard definitions of operator new and operator new[] when they fail to allocate the requested storage space." > > > This is the error that comes out when I try to run the full fmatch.xml all > at once (for a 3 component mixture I should add). So if I take each > interaction and run it separately, it seems to run fine, yet all together, > it crashes and spits out this error. Any ideas? (I have quite alot of > available memory) It seems to be a memory issue, you could try to de/increase the block size in the xml file Christoph > > Many thanks! > Romnik > > > > > On Tuesday, 20 October 2015 17:17:00 UTC+1, Christoph Junghans wrote: >> >> csg_fmatch failed, right? Did you ran out-of-memory? What was the error >> message? >> >> 2015-10-20 7:47 GMT-06:00 Sikandar Mashayak <[email protected]>: >> > Hi Rom, >> > >> > I do not think there is a restrictions on the number of interactions >> > that >> > can be coarse-grained using force-matching. >> > Could you please give more details about the error which can be found in >> > inverse.log file. >> > >> > Best, >> > Sikandar >> > >> > On Tue, Oct 20, 2015 at 7:29 AM, Rom <[email protected]> wrote: >> >> >> >> Hi guys! >> >> >> >> I was force matching my intermolecular interactions, so had a big >> >> fmatch.xml with all my interactions and parameters (derived from >> >> csg_stat >> >> for each interaction). My query is then when I tried to generate >> >> potentials >> >> by using one large fmatch,xml file, it failed to run. Yet if I run each >> >> interaction separately from the fmatch.xml file, it is completely fine. >> >> Is >> >> there a correlation between each interaction in the fmatch.xml file? Is >> >> this >> >> something I should be concerned about, that the whole file fails to >> >> run, but >> >> each interaction is fine when i separate it? >> >> >> >> Apologies if this is a really obvious question lol >> >> >> >> Many thanks! >> >> Rom >> >> >> >> -- >> >> 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. >> > >> > >> > -- >> > 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. >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de -- 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 [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.
