2017-01-30 8:00 GMT-05:00 Mohammad Motevaselian <[email protected]>: > Hi, > > I am trying to implement long range Coulomb contribution to the pressure. I > do not want to calculate this in a direct way ( short range electrostatic + > PME), rather > I use Gromacs to give the Coulomb energy and devide it by the 3*V. For this > purpose, I store the Coulomb energy vs number of frames in a file, say > ucol.new, in each step of the CG. > > My question is : > > Any time dependent quantity in the csg_reupdate will be distributed among > the workers ( threads) and subsequently their results will be merged. I was > wondering > how can I be sure that the data in my file "ucol.dat" will be used correctly > in the calculations? First of all, I would start with a serial version. I think you need add an option specifying the file and then read it in BeginEvaluate().
Sikandar as you wrote csg_reupdate, please correct me if I am wrong. Christoph > > I would appreciate it if anyone can help me with this. > Please let me know if you want any further explanation regarding my > question. > > Thanks a lot, > Mohammad > > -- > 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 https://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 [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
