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Commit a1d3c339 authored by Carlo Camilloni's avatar Carlo Camilloni
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GMX507: patch updated to flush on checkpointing

parent d3dd60be
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......@@ -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);
......
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