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mdrun-gpu now doesn't output individual energy term, only the totals.
[alexxy/gromacs.git]
/
src
/
kernel
/
md_openmm.c
diff --git
a/src/kernel/md_openmm.c
b/src/kernel/md_openmm.c
index 9305dcb460208b402a642bad6618c9c5576123a8..808f264259d6b9c1fa22721e7bb770117952871f 100644
(file)
--- a/
src/kernel/md_openmm.c
+++ b/
src/kernel/md_openmm.c
@@
-526,7
+526,7
@@
double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
openmm_copy_state(openmmData, state, &t, f, enerd, bX, bV, bF, do_ene);
- upd_mdebin(mdebin,
FALSE,TRU
E,
+ upd_mdebin(mdebin,
FALSE,FALS
E,
t,mdatoms->tmass,enerd,state,lastbox,
shake_vir,force_vir,total_vir,pres,
ekind,mu_tot,constr);