diff --git a/patches/gromacs-5.1.0.diff/src/gromacs/mdlib/minimize.cpp b/patches/gromacs-5.1.0.diff/src/gromacs/mdlib/minimize.cpp index 8f754b36c452faaf2f24981ab903c3ca32eb4620..9a90c5dba02d8139ef59c3eb9c2667949267101e 100644 --- a/patches/gromacs-5.1.0.diff/src/gromacs/mdlib/minimize.cpp +++ b/patches/gromacs-5.1.0.diff/src/gromacs/mdlib/minimize.cpp @@ -791,7 +791,7 @@ static void evaluate_energy(FILE *fplog, t_commrec *cr, int plumedNeedsEnergy=0; matrix plumed_vir; if(plumedswitch){ - long int lstep=count; (*plumedcmd)(plumedmain,"setStepLong",&count); + long int lstep=count; (*plumedcmd)(plumedmain,"setStepLong",&lstep); (*plumedcmd) (plumedmain,"setPositions",&ems->s.x[0][0]); (*plumedcmd) (plumedmain,"setMasses",&mdatoms->massT[0]); (*plumedcmd) (plumedmain,"setCharges",&mdatoms->chargeA[0]); diff --git a/patches/gromacs-5.1.0.diff/src/programs/mdrun/md.cpp b/patches/gromacs-5.1.0.diff/src/programs/mdrun/md.cpp index dcef103cdb5449f6ea0605114cd7b10b3fbbf67f..a914b2d7f14053caf34a72210ccf56e31dac925c 100644 --- a/patches/gromacs-5.1.0.diff/src/programs/mdrun/md.cpp +++ b/patches/gromacs-5.1.0.diff/src/programs/mdrun/md.cpp @@ -1000,13 +1000,6 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], } if (DOMAINDECOMP(cr)) - - /* PLUMED */ - if(plumedswitch){ - plumed_cmd(plumedmain,"setAtomsNlocal",&cr->dd->nat_home); - plumed_cmd(plumedmain,"setAtomsGatindex",cr->dd->gatindex); - } - /* END PLUMED */ { /* Repartition the domain decomposition */ dd_partition_system(fplog, step, cr, @@ -1016,6 +1009,13 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[], vsite, shellfc, constr, nrnb, wcycle, do_verbose && !bPMETunePrinting); + + /* PLUMED */ + if(plumedswitch){ + plumed_cmd(plumedmain,"setAtomsNlocal",&cr->dd->nat_home); + plumed_cmd(plumedmain,"setAtomsGatindex",cr->dd->gatindex); + } + /* END PLUMED */ } } diff --git a/patches/gromacs-5.1.0.diff/src/programs/mdrun/mdrun.cpp b/patches/gromacs-5.1.0.diff/src/programs/mdrun/mdrun.cpp index ac0ec96e0e0ab28bb8696456b8d789c59e85cbe7..626a3c002f342e3a948d0fd55b2dd8fd7d521ceb 100644 --- a/patches/gromacs-5.1.0.diff/src/programs/mdrun/mdrun.cpp +++ b/patches/gromacs-5.1.0.diff/src/programs/mdrun/mdrun.cpp @@ -547,7 +547,6 @@ int gmx_mdrun(int argc, char *argv[]) if (opt2bSet("-plumed",NFILE,fnm)) plumedswitch=1; if(plumedswitch){ plumedcmd=plumed_cmd; - int plumed_is_there=0; int real_precision=sizeof(real); real energyUnits=1.0; real lengthUnits=1.0;