Merge release-4-5-patches into release-4-6

[alexxy/gromacs.git] / src / kernel / md.c

diff --git a/src/kernel/md.c b/src/kernel/md.c
index 1022231573f91902ff86939130ecb3d827479fdb..92792d1fbb13b97c5ab6ed963283c7dae9372cad 100644 (file)
--- a/src/kernel/md.c
+++ b/src/kernel/md.c
@@ -463,6 +463,7 @@ double do_md(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
   
     /* I'm assuming we need global communication the first time! MRS */
     cglo_flags = (CGLO_TEMPERATURE | CGLO_GSTAT
+                  | ((ir->comm_mode != ecmNO) ? CGLO_STOPCM:0)
                   | (bVV ? CGLO_PRESSURE:0)
                   | (bVV ? CGLO_CONSTRAINT:0)
                   | (bRerunMD ? CGLO_RERUNMD:0)
@@ -484,7 +485,7 @@ double do_md(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
                         NULL,enerd,force_vir,shake_vir,total_vir,pres,mu_tot,
                         constr,NULL,FALSE,state->box,
                         top_global,&pcurr,top_global->natoms,&bSumEkinhOld,
-                        cglo_flags &~ CGLO_PRESSURE);
+                        cglo_flags &~ (CGLO_STOPCM | CGLO_PRESSURE));
     }
     
     /* Calculate the initial half step temperature, and save the ekinh_old */
@@ -968,7 +969,6 @@ double do_md(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
         
         /* these CGLO_ options remain the same throughout the iteration */
         cglo_flags = ((bRerunMD ? CGLO_RERUNMD : 0) |
-                      (bStopCM ? CGLO_STOPCM : 0) |
                       (bGStat ? CGLO_GSTAT : 0)
             );
         
@@ -1129,6 +1129,7 @@ double do_md(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
                                 top_global,&pcurr,top_global->natoms,&bSumEkinhOld,
                                 cglo_flags 
                                 | CGLO_ENERGY 
+                                | (bStopCM ? CGLO_STOPCM : 0)
                                 | (bTemp ? CGLO_TEMPERATURE:0) 
                                 | (bPres ? CGLO_PRESSURE : 0) 
                                 | (bPres ? CGLO_CONSTRAINT : 0)
@@ -1570,6 +1571,7 @@ double do_md(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
                             top_global,&pcurr,top_global->natoms,&bSumEkinhOld,
                             cglo_flags 
                             | (!EI_VV(ir->eI) ? CGLO_ENERGY : 0) 
+                            | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)
                             | (!EI_VV(ir->eI) ? CGLO_TEMPERATURE : 0) 
                             | (!EI_VV(ir->eI) || bRerunMD ? CGLO_PRESSURE : 0) 
                             | (bIterations && iterate.bIterate ? CGLO_ITERATE : 0)