--- branches/development/src/nonbonded/LJ.cpp 2011/05/27 16:45:44 1571 +++ branches/development/src/nonbonded/LJ.cpp 2011/06/09 20:26:29 1579 @@ -262,6 +262,8 @@ namespace OpenMD { RealType myDerivC = 0.0; ros = *(idat.rij) * sigmai; + + cerr << "ros = " << ros << "\n"; getLJfunc(ros, myPot, myDeriv); @@ -278,6 +280,10 @@ namespace OpenMD { myDerivC = 0.0; } + cerr << "myPot = " << myPot << "\n"; + cerr << "myPotC = " << myPotC << "\n"; + cerr << "epsilon = " << epsilon << "\n"; + cerr << "vdwm = " << *(idat.vdwMult) << "\n"; RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC); *(idat.vpair) += pot_temp;