From 049a485802b1782133bdeab171bf766ac55d0377 Mon Sep 17 00:00:00 2001 From: Rossen Apostolov Date: Sat, 25 Sep 2010 14:21:52 +0200 Subject: [PATCH] mdrun-gpu now doesn't output individual energy term, only the totals. Closes bug 568. --- src/kernel/md_openmm.c | 2 +- src/mdlib/mdebin.c | 11 ++++++++++- 2 files changed, 11 insertions(+), 2 deletions(-) diff --git a/src/kernel/md_openmm.c b/src/kernel/md_openmm.c index 9305dcb460..808f264259 100644 --- 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,TRUE, + upd_mdebin(mdebin,FALSE,FALSE, t,mdatoms->tmass,enerd,state,lastbox, shake_vir,force_vir,total_vir,pres, ekind,mu_tot,constr); diff --git a/src/mdlib/mdebin.c b/src/mdlib/mdebin.c index 8d8987a43d..70833bccf8 100644 --- a/src/mdlib/mdebin.c +++ b/src/mdlib/mdebin.c @@ -179,7 +179,9 @@ t_mdebin *init_mdebin(ener_file_t fp_ene, md->bEInd[i]=FALSE; } - for(i=0; ibEner[i] = FALSE; if (i == F_LJ) md->bEner[i] = !bBHAM; @@ -238,6 +240,13 @@ t_mdebin *init_mdebin(ener_file_t fp_ene, else md->bEner[i] = (gmx_mtop_ftype_count(mtop,i) > 0); } +#else + /* OpenMM always produces only the following 4 energy terms */ + md->bEner[F_EPOT] = TRUE; + md->bEner[F_EKIN] = TRUE; + md->bEner[F_ETOT] = TRUE; + md->bEner[F_TEMP] = TRUE; +#endif md->f_nre=0; for(i=0; i