diff --git a/src/cltools/pesmd.cpp b/src/cltools/pesmd.cpp index ad7a9183d3daffedbd81b6c3aa99b187d2d8b75e..0baa1807c9f8d8fd8ac0c56c66da17543acd27d5 100755 --- a/src/cltools/pesmd.cpp +++ b/src/cltools/pesmd.cpp @@ -229,16 +229,12 @@ public: plumed->cmd("calc"); -// potential=calc_energy(positions,forces); double therm_eng=0; - FILE* fp=fopen("stats.out","w+"); -// double conserved = potential+1.5*ttt+therm_eng; FILE* fp=fopen("stats.out","w+"); -// if( pc.Get_rank()==0 ) fprintf(fp,"%d %f %f \n", 0, 0., tke, therm_eng ); for(int istep=0; istep<nsteps; ++istep) { - if( istep%20==0 && pc.Get_rank()==0 ) printf("Doing step %u\n",istep); + if( istep%20==0 && pc.Get_rank()==0 ) printf("Doing step %i\n",istep); // Langevin thermostat double lscale=exp(-0.5*tstep/friction); @@ -305,7 +301,7 @@ public: // Print everything // conserved = potential+1.5*ttt+therm_eng; - if( pc.Get_rank()==0 ) fprintf(fp,"%u %f %f %f \n", istep, istep*tstep, tke, therm_eng ); + if( pc.Get_rank()==0 ) fprintf(fp,"%i %f %f %f \n", istep, istep*tstep, tke, therm_eng ); } fclose(fp); diff --git a/src/multicolvar/VolumeGradientBase.h b/src/multicolvar/VolumeGradientBase.h index 4a92757fc487a753983de5791738a2f02926a750..22d8ff8ad054b17fe9a2b8a5940ec10072de7c41 100644 --- a/src/multicolvar/VolumeGradientBase.h +++ b/src/multicolvar/VolumeGradientBase.h @@ -81,7 +81,7 @@ Vector VolumeGradientBase::getPosition( int iatom ) const { // This is for numerical derivatives of quantity wrt to the local atoms Vector tmp_p = ActionAtomistic::getPosition(iatom); if( bridgeVariable<3*getNumberOfAtoms() ) { - if( bridgeVariable>=3*iatom && bridgeVariable<(iatom+1)*3 ) tmp_p[bridgeVariable%3]+=sqrt(epsilon); + if( static_cast<int>(bridgeVariable)>=3*iatom && static_cast<int>(bridgeVariable)<(iatom+1)*3 ) tmp_p[bridgeVariable%3]+=sqrt(epsilon); } // This makes sure that numerical derivatives of virial are calculated correctly tmp_p = ActionAtomistic::getPbc().realToScaled( tmp_p );