Hi, As Christoph suggested, read in the file and store time series of energy values into an array (or table data type). First verify the accuracy of the implementation in a serial version of the code.
The multi-threaded parallel version of relative entropy is handled for CsgREupdateWorker class. So, for the parallel version, you need to define a similar variable to store time series data of Coulomb energy in the CsgREupdateWorker class and initialize in the ForkWorker function. Different threads process different set of frames in the parallel version of the code. So you need to access appropriate value (index) in the Coulomb energy array consistent with the time step of the frame being processed by the thread. This can be achieved by querying the time step of the frame the thread is processing in CsgREupdateWorker::EvalConfiguration via getStep() function and then appropriately reading the value from the Coulomb energy array. I hope above explanation helps. Let me know if you need more clarification or details. Cheers, Sikandar On Tue, Jan 31, 2017 at 7:04 AM, Christoph Junghans <[email protected]> wrote: > 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. > -- 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.
