1 subroutine etotal_long(energia)
2 implicit real*8 (a-h,o-z)
5 c Compute the long-range slow-varying contributions to the energy
10 cMS$ATTRIBUTES C :: proc_proc
15 double precision weights_(n_ene)
17 include 'COMMON.SETUP'
18 include 'COMMON.CONTROL'
19 include 'COMMON.IOUNITS'
20 double precision energia(0:n_ene)
21 include 'COMMON.FFIELD'
22 include 'COMMON.DERIV'
23 include 'COMMON.INTERACT'
24 include 'COMMON.SBRIDGE'
25 include 'COMMON.CHAIN'
27 include 'COMMON.LOCAL'
29 c write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot
30 if (modecalc.eq.12.or.modecalc.eq.14) then
32 c if (fg_rank.eq.0) call int_from_cart1(.false.)
34 call int_from_cart1(.false.)
38 c write(iout,*) "ETOTAL_LONG Processor",fg_rank,
39 c & " absolute rank",myrank," nfgtasks",nfgtasks
41 if (nfgtasks.gt.1) then
43 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
44 if (fg_rank.eq.0) then
45 call MPI_Bcast(3,1,MPI_INTEGER,king,FG_COMM,IERROR)
46 c write (iout,*) "Processor",myrank," BROADCAST iorder"
48 C FG master sets up the WEIGHTS_ array which will be broadcast to the
49 C FG slaves as WEIGHTS array.
70 C FG Master broadcasts the WEIGHTS_ array
71 call MPI_Bcast(weights_(1),n_ene,
72 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
74 C FG slaves receive the WEIGHTS array
75 call MPI_Bcast(weights(1),n_ene,
76 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
98 call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
100 time_Bcast=time_Bcast+MPI_Wtime()-time00
101 time_Bcastw=time_Bcastw+MPI_Wtime()-time00
102 c call chainbuild_cart
103 c call int_from_cart1(.false.)
105 c write (iout,*) 'Processor',myrank,
106 c & ' calling etotal_short ipot=',ipot
108 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
110 cd print *,'nnt=',nnt,' nct=',nct
112 C Compute the side-chain and electrostatic interaction energy
114 goto (101,102,103,104,105,106) ipot
115 C Lennard-Jones potential.
116 101 call elj_long(evdw)
117 cd print '(a)','Exit ELJ'
119 C Lennard-Jones-Kihara potential (shifted).
120 102 call eljk_long(evdw)
122 C Berne-Pechukas potential (dilated LJ, angular dependence).
123 103 call ebp_long(evdw)
125 C Gay-Berne potential (shifted LJ, angular dependence).
126 104 call egb_long(evdw)
128 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
129 105 call egbv_long(evdw)
131 C Soft-sphere potential
132 106 call e_softsphere(evdw)
134 C Calculate electrostatic (H-bonding) energy of the main chain.
140 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
141 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
142 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
143 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
145 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
146 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
147 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
148 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
150 call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
159 c write (iout,*) "Soft-spheer ELEC potential"
160 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
164 C Calculate excluded-volume interaction energy between peptide groups
169 call escp_long(evdw2,evdw2_14)
175 call escp_soft_sphere(evdw2,evdw2_14)
178 C 12/1/95 Multi-body terms
182 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
183 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
184 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
185 c write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
186 c &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
193 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
194 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
197 C If performing constraint dynamics, call the constraint energy
198 C after the equilibration time
199 if(usampl.and.totT.gt.eq_time) then
214 energia(2)=evdw2-evdw2_14
231 energia(8)=eello_turn3
232 energia(9)=eello_turn4
234 energia(20)=Uconst+Uconst_back
235 call sum_energy(energia,.true.)
236 c write (iout,*) "Exit ETOTAL_LONG"
240 c------------------------------------------------------------------------------
241 subroutine etotal_short(energia)
242 implicit real*8 (a-h,o-z)
245 c Compute the short-range fast-varying contributions to the energy
250 cMS$ATTRIBUTES C :: proc_proc
255 double precision weights_(n_ene)
257 include 'COMMON.SETUP'
258 include 'COMMON.CONTROL'
259 include 'COMMON.IOUNITS'
260 double precision energia(0:n_ene)
261 include 'COMMON.FFIELD'
262 include 'COMMON.DERIV'
263 include 'COMMON.INTERACT'
264 include 'COMMON.SBRIDGE'
265 include 'COMMON.CHAIN'
267 include 'COMMON.LOCAL'
269 c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
271 if (modecalc.eq.12.or.modecalc.eq.14) then
273 if (fg_rank.eq.0) call int_from_cart1(.false.)
275 call int_from_cart1(.false.)
279 c write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
280 c & " absolute rank",myrank," nfgtasks",nfgtasks
282 if (nfgtasks.gt.1) then
284 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
285 if (fg_rank.eq.0) then
286 call MPI_Bcast(2,1,MPI_INTEGER,king,FG_COMM,IERROR)
287 c write (iout,*) "Processor",myrank," BROADCAST iorder"
289 C FG master sets up the WEIGHTS_ array which will be broadcast to the
290 C FG slaves as WEIGHTS array.
311 C FG Master broadcasts the WEIGHTS_ array
312 call MPI_Bcast(weights_(1),n_ene,
313 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
315 C FG slaves receive the WEIGHTS array
316 call MPI_Bcast(weights(1),n_ene,
317 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
339 c write (iout,*),"Processor",myrank," BROADCAST weights"
340 call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION,
342 c write (iout,*) "Processor",myrank," BROADCAST c"
343 call MPI_Bcast(dc(1,1),maxres6,MPI_DOUBLE_PRECISION,
345 c write (iout,*) "Processor",myrank," BROADCAST dc"
346 call MPI_Bcast(dc_norm(1,1),maxres6,MPI_DOUBLE_PRECISION,
348 c write (iout,*) "Processor",myrank," BROADCAST dc_norm"
349 call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,
351 c write (iout,*) "Processor",myrank," BROADCAST theta"
352 call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,
354 c write (iout,*) "Processor",myrank," BROADCAST phi"
355 call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,
357 c write (iout,*) "Processor",myrank," BROADCAST alph"
358 call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,
360 c write (iout,*) "Processor",myrank," BROADCAST omeg"
361 call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,
363 c write (iout,*) "Processor",myrank," BROADCAST vbld"
364 call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,
366 time_Bcast=time_Bcast+MPI_Wtime()-time00
367 c write (iout,*) "Processor",myrank," BROADCAST vbld_inv"
369 c write (iout,*) 'Processor',myrank,
370 c & ' calling etotal_short ipot=',ipot
372 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
374 c call int_from_cart1(.false.)
376 C Compute the side-chain and electrostatic interaction energy
378 goto (101,102,103,104,105,106) ipot
379 C Lennard-Jones potential.
380 101 call elj_short(evdw)
381 cd print '(a)','Exit ELJ'
383 C Lennard-Jones-Kihara potential (shifted).
384 102 call eljk_short(evdw)
386 C Berne-Pechukas potential (dilated LJ, angular dependence).
387 103 call ebp_short(evdw)
389 C Gay-Berne potential (shifted LJ, angular dependence).
390 104 call egb_short(evdw)
392 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
393 105 call egbv_short(evdw)
395 C Soft-sphere potential - already dealt with in the long-range part
397 c 106 call e_softsphere_short(evdw)
399 C Calculate electrostatic (H-bonding) energy of the main chain.
403 c Calculate the short-range part of Evdwpp
405 call evdwpp_short(evdw1)
407 c Calculate the short-range part of ESCp
410 call escp_short(evdw2,evdw2_14)
413 c Calculate the bond-stretching energy
417 C Calculate the disulfide-bridge and other energy and the contributions
418 C from other distance constraints.
421 C Calculate the virtual-bond-angle energy.
425 C Calculate the SC local energy.
430 C Calculate the virtual-bond torsional energy.
432 call etor(etors,edihcnstr)
434 C 6/23/01 Calculate double-torsional energy
438 C 21/5/07 Calculate local sicdechain correlation energy
440 if (wsccor.gt.0.0d0) then
441 call eback_sc_corr(esccor)
446 c write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
447 if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
448 call e_saxs(Esaxs_constr)
449 c write (iout,*) "From Esaxs: Esaxs_constr",Esaxs_constr
450 else if (nsaxs.gt.0 .and. saxs_mode.gt.0) then
451 call e_saxsC(Esaxs_constr)
452 c write (iout,*) "From EsaxsC: Esaxs_constr",Esaxs_constr
457 C Put energy components into an array
464 energia(2)=evdw2-evdw2_14
481 energia(19)=edihcnstr
483 energia(25)=Esaxs_constr
484 c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
486 call sum_energy(energia,.true.)
487 c write (iout,*) "Exit ETOTAL_SHORT"