diff --git a/patches/gromacs-5.0.7.diff/src/programs/mdrun/md.c b/patches/gromacs-5.0.7.diff/src/programs/mdrun/md.c index 57f06b074dafbe3f6e7a9607afebb0bf45cb9d54..2d211367e8dad16d3b6b1c21e843fc053f75a60e 100644 --- a/patches/gromacs-5.0.7.diff/src/programs/mdrun/md.c +++ b/patches/gromacs-5.0.7.diff/src/programs/mdrun/md.c @@ -1154,6 +1154,8 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], /* PLUMED */ plumedNeedsEnergy=0; if(plumedswitch){ + int pversion=0; + plumed_cmd(plumedmain,"getApiVersion",&pversion); long int lstep=step; plumed_cmd(plumedmain,"setStepLong",&lstep); plumed_cmd(plumedmain,"setPositions",&state->x[0][0]); plumed_cmd(plumedmain,"setMasses",&mdatoms->massT[0]); @@ -1161,6 +1163,8 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], plumed_cmd(plumedmain,"setBox",&state->box[0][0]); plumed_cmd(plumedmain,"prepareCalc",NULL); plumed_cmd(plumedmain,"setStopFlag",&plumedWantsToStop); + int checkp=0; if(bCPT) checkp=1; + if(pversion>3) plumed_cmd(plumedmain,"doCheckPoint",&checkp); plumed_cmd(plumedmain,"setForces",&f[0][0]); plumed_cmd(plumedmain,"isEnergyNeeded",&plumedNeedsEnergy); clear_mat(plumed_vir);