+++ /dev/null
- subroutine etotal_long(energia)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-c
-c Compute the long-range slow-varying contributions to the energy
-c
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-cMS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include "mpif.h"
- double precision weights_(n_ene)
-#endif
- include 'COMMON.SETUP'
- include 'COMMON.IOUNITS'
- double precision energia(0:n_ene)
- include 'COMMON.FFIELD'
- include 'COMMON.DERIV'
- include 'COMMON.INTERACT'
- include 'COMMON.SBRIDGE'
- include 'COMMON.CHAIN'
- include 'COMMON.VAR'
- include 'COMMON.LOCAL'
- include 'COMMON.MD'
-c write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot
- if (modecalc.eq.12.or.modecalc.eq.14) then
-#ifdef MPI
-c if (fg_rank.eq.0) call int_from_cart1(.false.)
-#else
- call int_from_cart1(.false.)
-#endif
- endif
-#ifdef MPI
-c write(iout,*) "ETOTAL_LONG Processor",fg_rank,
-c & " absolute rank",myrank," nfgtasks",nfgtasks
- call flush(iout)
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-C FG slaves call the following matching MPI_Bcast in ERGASTULUM
- if (fg_rank.eq.0) then
- call MPI_Bcast(3,1,MPI_INTEGER,king,FG_COMM,IERROR)
-c write (iout,*) "Processor",myrank," BROADCAST iorder"
-c call flush(iout)
-C FG master sets up the WEIGHTS_ array which will be broadcast to the
-C FG slaves as WEIGHTS array.
- weights_(1)=wsc
- weights_(2)=wscp
- weights_(3)=welec
- weights_(4)=wcorr
- weights_(5)=wcorr5
- weights_(6)=wcorr6
- weights_(7)=wel_loc
- weights_(8)=wturn3
- weights_(9)=wturn4
- weights_(10)=wturn6
- weights_(11)=wang
- weights_(12)=wscloc
- weights_(13)=wtor
- weights_(14)=wtor_d
- weights_(15)=wstrain
- weights_(16)=wvdwpp
- weights_(17)=wbond
- weights_(18)=scal14
- weights_(21)=wsccor
-C FG Master broadcasts the WEIGHTS_ array
- call MPI_Bcast(weights_(1),n_ene,
- & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- else
-C FG slaves receive the WEIGHTS array
- call MPI_Bcast(weights(1),n_ene,
- & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- wsc=weights(1)
- wscp=weights(2)
- welec=weights(3)
- wcorr=weights(4)
- wcorr5=weights(5)
- wcorr6=weights(6)
- wel_loc=weights(7)
- wturn3=weights(8)
- wturn4=weights(9)
- wturn6=weights(10)
- wang=weights(11)
- wscloc=weights(12)
- wtor=weights(13)
- wtor_d=weights(14)
- wstrain=weights(15)
- wvdwpp=weights(16)
- wbond=weights(17)
- scal14=weights(18)
- wsccor=weights(21)
- endif
- call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- time_Bcast=time_Bcast+MPI_Wtime()-time00
- time_Bcastw=time_Bcastw+MPI_Wtime()-time00
-c call chainbuild_cart
-c call int_from_cart1(.false.)
- endif
-c write (iout,*) 'Processor',myrank,
-c & ' calling etotal_short ipot=',ipot
-c call flush(iout)
-c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
-#endif
-cd print *,'nnt=',nnt,' nct=',nct
-C
-C Compute the side-chain and electrostatic interaction energy
-C
- goto (101,102,103,104,105,106) ipot
-C Lennard-Jones potential.
- 101 call elj_long(evdw)
-cd print '(a)','Exit ELJ'
- goto 107
-C Lennard-Jones-Kihara potential (shifted).
- 102 call eljk_long(evdw)
- goto 107
-C Berne-Pechukas potential (dilated LJ, angular dependence).
- 103 call ebp_long(evdw)
- goto 107
-C Gay-Berne potential (shifted LJ, angular dependence).
- 104 call egb_long(evdw)
- goto 107
-C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
- 105 call egbv_long(evdw)
- goto 107
-C Soft-sphere potential
- 106 call e_softsphere(evdw)
-C
-C Calculate electrostatic (H-bonding) energy of the main chain.
-C
- 107 continue
- call vec_and_deriv
- if (ipot.lt.6) then
-#ifdef SPLITELE
- if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
- & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
- & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
- & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
-#else
- if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
- & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
- & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
- & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
-#endif
- call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
- else
- ees=0
- evdw1=0
- eel_loc=0
- eello_turn3=0
- eello_turn4=0
- endif
- else
-c write (iout,*) "Soft-spheer ELEC potential"
- call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
- & eello_turn4)
- endif
-C
-C Calculate excluded-volume interaction energy between peptide groups
-C and side chains.
-C
- if (ipot.lt.6) then
- if(wscp.gt.0d0) then
- call escp_long(evdw2,evdw2_14)
- else
- evdw2=0
- evdw2_14=0
- endif
- else
- call escp_soft_sphere(evdw2,evdw2_14)
- endif
-C
-C 12/1/95 Multi-body terms
-C
- n_corr=0
- n_corr1=0
- if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
- & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
- call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
-c write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
-c &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
- else
- ecorr=0.0d0
- ecorr5=0.0d0
- ecorr6=0.0d0
- eturn6=0.0d0
- endif
- if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
- call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
- endif
-C
-C If performing constraint dynamics, call the constraint energy
-C after the equilibration time
- if(usampl.and.totT.gt.eq_time) then
- call EconstrQ
- call Econstr_back
- else
- Uconst=0.0d0
- Uconst_back=0.0d0
- endif
-C
-C Sum the energies
-C
- do i=1,n_ene
- energia(i)=0.0d0
- enddo
- energia(1)=evdw
-#ifdef SCP14
- energia(2)=evdw2-evdw2_14
- energia(18)=evdw2_14
-#else
- energia(2)=evdw2
- energia(18)=0.0d0
-#endif
-#ifdef SPLITELE
- energia(3)=ees
- energia(16)=evdw1
-#else
- energia(3)=ees+evdw1
- energia(16)=0.0d0
-#endif
- energia(4)=ecorr
- energia(5)=ecorr5
- energia(6)=ecorr6
- energia(7)=eel_loc
- energia(8)=eello_turn3
- energia(9)=eello_turn4
- energia(10)=eturn6
- energia(20)=Uconst+Uconst_back
- call sum_energy(energia,.true.)
-c write (iout,*) "Exit ETOTAL_LONG"
- call flush(iout)
- return
- end
-c------------------------------------------------------------------------------
- subroutine etotal_short(energia)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-c
-c Compute the short-range fast-varying contributions to the energy
-c
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-cMS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include "mpif.h"
- double precision weights_(n_ene)
-#endif
- include 'COMMON.SETUP'
- include 'COMMON.IOUNITS'
- double precision energia(0:n_ene)
- include 'COMMON.FFIELD'
- include 'COMMON.DERIV'
- include 'COMMON.INTERACT'
- include 'COMMON.SBRIDGE'
- include 'COMMON.CHAIN'
- include 'COMMON.VAR'
- include 'COMMON.LOCAL'
-
-c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
-c call flush(iout)
- if (modecalc.eq.12.or.modecalc.eq.14) then
-#ifdef MPI
- if (fg_rank.eq.0) call int_from_cart1(.false.)
-#else
- call int_from_cart1(.false.)
-#endif
- endif
-#ifdef MPI
-c write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
-c & " absolute rank",myrank," nfgtasks",nfgtasks
-c call flush(iout)
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-C FG slaves call the following matching MPI_Bcast in ERGASTULUM
- if (fg_rank.eq.0) then
- call MPI_Bcast(2,1,MPI_INTEGER,king,FG_COMM,IERROR)
-c write (iout,*) "Processor",myrank," BROADCAST iorder"
-c call flush(iout)
-C FG master sets up the WEIGHTS_ array which will be broadcast to the
-C FG slaves as WEIGHTS array.
- weights_(1)=wsc
- weights_(2)=wscp
- weights_(3)=welec
- weights_(4)=wcorr
- weights_(5)=wcorr5
- weights_(6)=wcorr6
- weights_(7)=wel_loc
- weights_(8)=wturn3
- weights_(9)=wturn4
- weights_(10)=wturn6
- weights_(11)=wang
- weights_(12)=wscloc
- weights_(13)=wtor
- weights_(14)=wtor_d
- weights_(15)=wstrain
- weights_(16)=wvdwpp
- weights_(17)=wbond
- weights_(18)=scal14
- weights_(21)=wsccor
-C FG Master broadcasts the WEIGHTS_ array
- call MPI_Bcast(weights_(1),n_ene,
- & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- else
-C FG slaves receive the WEIGHTS array
- call MPI_Bcast(weights(1),n_ene,
- & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- wsc=weights(1)
- wscp=weights(2)
- welec=weights(3)
- wcorr=weights(4)
- wcorr5=weights(5)
- wcorr6=weights(6)
- wel_loc=weights(7)
- wturn3=weights(8)
- wturn4=weights(9)
- wturn6=weights(10)
- wang=weights(11)
- wscloc=weights(12)
- wtor=weights(13)
- wtor_d=weights(14)
- wstrain=weights(15)
- wvdwpp=weights(16)
- wbond=weights(17)
- scal14=weights(18)
- wsccor=weights(21)
- endif
-c write (iout,*),"Processor",myrank," BROADCAST weights"
- call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
-c write (iout,*) "Processor",myrank," BROADCAST c"
- call MPI_Bcast(dc(1,1),maxres6,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,
- & king,FG_COMM,IERR)
-c write (iout,*) "Processor",myrank," BROADCAST dc_norm"
- call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
-c write (iout,*) "Processor",myrank," BROADCAST theta"
- call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
-c write (iout,*) "Processor",myrank," BROADCAST phi"
- call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
-c write (iout,*) "Processor",myrank," BROADCAST alph"
- call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
-c write (iout,*) "Processor",myrank," BROADCAST omeg"
- call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
-c write (iout,*) "Processor",myrank," BROADCAST vbld"
- call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- time_Bcast=time_Bcast+MPI_Wtime()-time00
-c write (iout,*) "Processor",myrank," BROADCAST vbld_inv"
- endif
-c write (iout,*) 'Processor',myrank,
-c & ' calling etotal_short ipot=',ipot
-c call flush(iout)
-c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
-#endif
-c call int_from_cart1(.false.)
-C
-C Compute the side-chain and electrostatic interaction energy
-C
- goto (101,102,103,104,105,106) ipot
-C Lennard-Jones potential.
- 101 call elj_short(evdw)
-cd print '(a)','Exit ELJ'
- goto 107
-C Lennard-Jones-Kihara potential (shifted).
- 102 call eljk_short(evdw)
- goto 107
-C Berne-Pechukas potential (dilated LJ, angular dependence).
- 103 call ebp_short(evdw)
- goto 107
-C Gay-Berne potential (shifted LJ, angular dependence).
- 104 call egb_short(evdw)
- goto 107
-C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
- 105 call egbv_short(evdw)
- goto 107
-C Soft-sphere potential - already dealt with in the long-range part
- 106 evdw=0.0d0
-c 106 call e_softsphere_short(evdw)
-C
-C Calculate electrostatic (H-bonding) energy of the main chain.
-C
- 107 continue
-c
-c Calculate the short-range part of Evdwpp
-c
- call evdwpp_short(evdw1)
-c
-c Calculate the short-range part of ESCp
-c
- if (ipot.lt.6) then
- call escp_short(evdw2,evdw2_14)
- endif
-c
-c Calculate the bond-stretching energy
-c
- call ebond(estr)
-C
-C Calculate the disulfide-bridge and other energy and the contributions
-C from other distance constraints.
- call edis(ehpb)
-C
-C Calculate the virtual-bond-angle energy.
-C
- call ebend(ebe)
-C
-C Calculate the SC local energy.
-C
- call vec_and_deriv
- call esc(escloc)
-C
-C Calculate the virtual-bond torsional energy.
-C
- call etor(etors,edihcnstr)
-C
-C 6/23/01 Calculate double-torsional energy
-C
- call etor_d(etors_d)
-C
-C 21/5/07 Calculate local sicdechain correlation energy
-C
- if (wsccor.gt.0.0d0) then
- call eback_sc_corr(esccor)
- else
- esccor=0.0d0
- endif
-C
-C Put energy components into an array
-C
- do i=1,n_ene
- energia(i)=0.0d0
- enddo
- energia(1)=evdw
-#ifdef SCP14
- energia(2)=evdw2-evdw2_14
- energia(18)=evdw2_14
-#else
- energia(2)=evdw2
- energia(18)=0.0d0
-#endif
-#ifdef SPLITELE
- energia(16)=evdw1
-#else
- energia(3)=evdw1
-#endif
- energia(11)=ebe
- energia(12)=escloc
- energia(13)=etors
- energia(14)=etors_d
- energia(15)=ehpb
- energia(17)=estr
- energia(19)=edihcnstr
- energia(21)=esccor
-c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
- call flush(iout)
- call sum_energy(energia,.true.)
-c write (iout,*) "Exit ETOTAL_SHORT"
- call flush(iout)
- return
- end
projects / unres.git / blobdiff