X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fenergy_split-sep.F;h=51d5b2d77d5c8c4dc4e8d3285efae357c8e832a7;hb=43dfdc33f5b338546258b5a882326f97a76b5bd4;hp=34a1bd1326214305e187bb74cca9b68c57576a06;hpb=68aa1d135805a14583695611acfcf637748b4466;p=unres.git diff --git a/source/unres/src-HCD-5D/energy_split-sep.F b/source/unres/src-HCD-5D/energy_split-sep.F index 34a1bd1..51d5b2d 100644 --- a/source/unres/src-HCD-5D/energy_split-sep.F +++ b/source/unres/src-HCD-5D/energy_split-sep.F @@ -13,7 +13,7 @@ cMS$ATTRIBUTES C :: proc_proc #ifdef MPI include "mpif.h" double precision weights_(n_ene) - double precision time00,time_Bcast,time_BcastW + double precision time00 integer ierror,ierr #endif include 'COMMON.SETUP' @@ -29,6 +29,7 @@ cMS$ATTRIBUTES C :: proc_proc include 'COMMON.QRESTR' include 'COMMON.MD' include 'COMMON.CONTROL' + include 'COMMON.TIME1' double precision evdw,evdw1,evdw2,evdw2_14,ees,eel_loc, & eello_turn3,eello_turn4,edfadis,estr,ehpb,ebe,ethetacnstr, & escloc,etors,edihcnstr,etors_d,esccor,ecorr,ecorr5,ecorr6,eturn6, @@ -36,6 +37,9 @@ cMS$ATTRIBUTES C :: proc_proc & esaxs_constr,ehomology_constr,edfator,edfanei,edfabet integer i,n_corr,n_corr1 c write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot +#ifdef TIMING_ENE + double precision time01 +#endif if (modecalc.eq.12.or.modecalc.eq.14) then #ifdef MPI c if (fg_rank.eq.0) call int_from_cart1(.false.) @@ -138,16 +142,25 @@ c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR) endif if (mod(itime_mat,imatupdate).eq.0) then - call make_SCp_inter_list - call make_SCSC_inter_list +#ifdef TIMING_ENE + time01=MPI_Wtime() +#endif + call make_SCp_inter_list_RESPA + call make_SCSC_inter_list_RESPA call make_pp_inter_list - call make_pp_vdw_inter_list + call make_pp_vdw_inter_list_RESPA +#ifdef TIMING_ENE + time_list=time_list+MPI_Wtime()-time01 +#endif endif #endif cd print *,'nnt=',nnt,' nct=',nct C C Compute the side-chain and electrostatic interaction energy C +#ifdef TIMING_ENE + time01=MPI_Wtime() +#endif goto (101,102,103,104,105,106) ipot C Lennard-Jones potential. 101 call elj_long(evdw) @@ -171,8 +184,20 @@ C C Calculate electrostatic (H-bonding) energy of the main chain. C 107 continue +#ifdef TIMING_ENE + time_evdw_long=time_evdw_long+MPI_Wtime()-time01 +#endif +#ifdef TIMING + time01=MPI_Wtime() +#endif call vec_and_deriv +#ifdef TIMING + time_vec=time_vec+MPI_Wtime()-time01 +#endif c write (iout,*) "etotal_long: shield_mode",shield_mode +#ifdef TIMING_ENE + time01=MPI_Wtime() +#endif if (shield_mode.eq.1) then call set_shield_fac else if (shield_mode.eq.2) then @@ -204,10 +229,16 @@ c write (iout,*) "Soft-spheer ELEC potential" call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3, & eello_turn4) endif +#ifdef TIMING_ENE + time_eelec_long=time_eelec_long+MPI_Wtime()-time01 +#endif C C Calculate excluded-volume interaction energy between peptide groups C and side chains. C +#ifdef TIMING_ENE + time01=MPI_Wtime() +#endif if (ipot.lt.6) then if(wscp.gt.0d0) then call escp_long(evdw2,evdw2_14) @@ -218,6 +249,9 @@ C else call escp_soft_sphere(evdw2,evdw2_14) endif +#ifdef TIMING_ENE + time_escp_long=time_escp_long+MPI_Wtime()-time01 +#endif #ifdef FOURBODY C C 12/1/95 Multi-body terms @@ -334,12 +368,16 @@ cMS$ATTRIBUTES C :: proc_proc include 'COMMON.CONTROL' include 'COMMON.SAXS' include 'COMMON.TORCNSTR' + include 'COMMON.TIME1' double precision evdw,evdw1,evdw2,evdw2_14,ees,eel_loc, & eello_turn3,eello_turn4,edfadis,estr,ehpb,ebe,ethetacnstr, & escloc,etors,edihcnstr,etors_d,esccor,ecorr,ecorr5,ecorr6,eturn6, & eliptran,Eafmforce,Etube, & esaxs_constr,ehomology_constr,edfator,edfanei,edfabet integer i,n_corr,n_corr1 +#ifdef TIMING_ENE + double precision time01 +#endif c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot c call flush(iout) if (modecalc.eq.12.or.modecalc.eq.14) then @@ -432,13 +470,13 @@ C FG slaves receive the WEIGHTS array wsaxs=weights(26) endif c write (iout,*),"Processor",myrank," BROADCAST weights" - call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION, + call MPI_Bcast(c(1,1),6*nres,MPI_DOUBLE_PRECISION, & king,FG_COMM,IERR) c write (iout,*) "Processor",myrank," BROADCAST c" - call MPI_Bcast(dc(1,1),maxres6,MPI_DOUBLE_PRECISION, + call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION, & king,FG_COMM,IERR) c write (iout,*) "Processor",myrank," BROADCAST dc" - call MPI_Bcast(dc_norm(1,1),maxres6,MPI_DOUBLE_PRECISION, + call MPI_Bcast(dc_norm(1,1),6*nres,MPI_DOUBLE_PRECISION, & king,FG_COMM,IERR) c write (iout,*) "Processor",myrank," BROADCAST dc_norm" call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION, @@ -470,6 +508,9 @@ c call int_from_cart1(.false.) C C Compute the side-chain and electrostatic interaction energy C +#ifdef TIMING_ENE + time01=MPI_Wtime() +#endif goto (101,102,103,104,105,106) ipot C Lennard-Jones potential. 101 call elj_short(evdw) @@ -494,16 +535,31 @@ C C Calculate electrostatic (H-bonding) energy of the main chain. C 107 continue +#ifdef TIMING_ENE + time_evdw_short=time_evdw_short+MPI_Wtime()-time01 +#endif c c Calculate the short-range part of Evdwpp c +#ifdef TIMING_ENE + time01=MPI_Wtime() +#endif call evdwpp_short(evdw1) +#ifdef TIMING_ENE + time_eelec_short=time_eelec_short+MPI_Wtime()-time01 +#endif c c Calculate the short-range part of ESCp c +#ifdef TIMING_ENE + time01=MPI_Wtime() +#endif if (ipot.lt.6) then call escp_short(evdw2,evdw2_14) endif +#ifdef TIMING_ENE + time_escp_short=time_escp_short+MPI_Wtime()-time01 +#endif c c Calculate the bond-stretching energy c @@ -531,7 +587,13 @@ C energy function C C Calculate the SC local energy. C +#ifdef TIMING + time01=MPI_Wtime() +#endif call vec_and_deriv +#ifdef TIMING + time_vec=time_vec+MPI_Wtime()-time01 +#endif call esc(escloc) C C Calculate the virtual-bond torsional energy.