--- branches/development/src/nonbonded/LJ.cpp 2011/05/27 16:45:44 1571 +++ branches/development/src/nonbonded/LJ.cpp 2011/06/13 22:13:12 1581 @@ -262,6 +262,8 @@ namespace OpenMD { RealType myDerivC = 0.0; ros = *(idat.rij) * sigmai; + + cerr << "ros = " << ros << "\n"; getLJfunc(ros, myPot, myDeriv); @@ -278,11 +280,17 @@ namespace OpenMD { myDerivC = 0.0; } + cerr << "myPot = " << myPot << "\n"; + cerr << "myPotC = " << myPotC << "\n"; + cerr << "myDerivC = " << myDerivC << "\n"; + cerr << "epsilon = " << epsilon << "\n"; + cerr << "vdwm = " << *(idat.vdwMult) << "\n"; + cerr << "sw = " << *(idat.sw) << "\n"; RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC); *(idat.vpair) += pot_temp; RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - - myDerivC)*sigmai; + myDerivC)*sigmai; (idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; *(idat.f1) = *(idat.d) * dudr / *(idat.rij);