diff --git a/src/colvar/CS2Backbone.cpp b/src/colvar/CS2Backbone.cpp index d3c947a490ae16f50d3817b79694944697bbabd2..2b23745787836c17f92d4493e43fb87bc5679834 100644 --- a/src/colvar/CS2Backbone.cpp +++ b/src/colvar/CS2Backbone.cpp @@ -353,14 +353,6 @@ void CS2Backbone::calculate() cam_list[0].ens_return_shifts(coor, sh); if(!serial) comm.Sum(&sh[0][0], numResidues*6); - bool printout=false; - if(pperiod>0&&comm.Get_rank()==0) printout = (!(getStep()%pperiod)); - if(printout) { - char tmp1[21]; sprintf(tmp1, "%ld", getStep()); - string csfile = string("cs-")+getLabel()+"-"+tmp1+string(".dat");; - cam_list[0].printout_chemical_shifts(csfile.c_str()); - } - double fact=1.0; if(ensemble) { fact = 1./((double) ens_dim); @@ -377,6 +369,14 @@ void CS2Backbone::calculate() double energy = cam_list[0].ens_energy_force(coor, csforces, sh); if(!serial) comm.Sum(&csforces[0][0], N*4); + bool printout=false; + if(pperiod>0&&comm.Get_rank()==0) printout = (!(getStep()%pperiod)); + if(printout) { + char tmp1[21]; sprintf(tmp1, "%ld", getStep()); + string csfile = string("cs-")+getLabel()+"-"+tmp1+string(".dat");; + cam_list[0].printout_chemical_shifts(csfile.c_str()); + } + Tensor virial; virial.zero(); double ff=fact*for_pl2alm;