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.IOUNITS'
19 double precision energia(0:n_ene)
20 include 'COMMON.FFIELD'
21 include 'COMMON.DERIV'
22 include 'COMMON.INTERACT'
23 include 'COMMON.SBRIDGE'
24 include 'COMMON.CHAIN'
26 include 'COMMON.LOCAL'
28 include 'COMMON.CONTROL'
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.
138 c write (iout,*) "etotal_long: shield_mode",shield_mode
139 if (shield_mode.eq.1) then
141 else if (shield_mode.eq.2) then
147 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
148 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
149 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
150 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
152 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
153 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
154 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
155 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
157 call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
166 c write (iout,*) "Soft-spheer ELEC potential"
167 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
171 C Calculate excluded-volume interaction energy between peptide groups
176 call escp_long(evdw2,evdw2_14)
182 call escp_soft_sphere(evdw2,evdw2_14)
185 C 12/1/95 Multi-body terms
189 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
190 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
191 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
192 c write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
193 c &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
200 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
201 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
204 C If performing constraint dynamics, call the constraint energy
205 C after the equilibration time
206 if(usampl.and.totT.gt.eq_time) then
209 call Econstr_back_qlike
225 energia(2)=evdw2-evdw2_14
242 energia(8)=eello_turn3
243 energia(9)=eello_turn4
245 energia(20)=Uconst+Uconst_back
246 call sum_energy(energia,.true.)
247 c write (iout,*) "Exit ETOTAL_LONG"
251 c------------------------------------------------------------------------------
252 subroutine etotal_short(energia)
253 implicit real*8 (a-h,o-z)
256 c Compute the short-range fast-varying contributions to the energy
261 cMS$ATTRIBUTES C :: proc_proc
266 double precision weights_(n_ene)
268 include 'COMMON.SETUP'
269 include 'COMMON.IOUNITS'
270 double precision energia(0:n_ene)
271 include 'COMMON.FFIELD'
272 include 'COMMON.DERIV'
273 include 'COMMON.INTERACT'
274 include 'COMMON.SBRIDGE'
275 include 'COMMON.CHAIN'
277 include 'COMMON.LOCAL'
278 include 'COMMON.CONTROL'
279 include 'COMMON.TORCNSTR'
281 c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
283 if (modecalc.eq.12.or.modecalc.eq.14) then
285 if (fg_rank.eq.0) call int_from_cart1(.false.)
287 call int_from_cart1(.false.)
291 c write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
292 c & " absolute rank",myrank," nfgtasks",nfgtasks
294 if (nfgtasks.gt.1) then
296 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
297 if (fg_rank.eq.0) then
298 call MPI_Bcast(2,1,MPI_INTEGER,king,FG_COMM,IERROR)
299 c write (iout,*) "Processor",myrank," BROADCAST iorder"
301 C FG master sets up the WEIGHTS_ array which will be broadcast to the
302 C FG slaves as WEIGHTS array.
323 C FG Master broadcasts the WEIGHTS_ array
324 call MPI_Bcast(weights_(1),n_ene,
325 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
327 C FG slaves receive the WEIGHTS array
328 call MPI_Bcast(weights(1),n_ene,
329 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
351 c write (iout,*),"Processor",myrank," BROADCAST weights"
352 call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION,
354 c write (iout,*) "Processor",myrank," BROADCAST c"
355 call MPI_Bcast(dc(1,1),maxres6,MPI_DOUBLE_PRECISION,
357 c write (iout,*) "Processor",myrank," BROADCAST dc"
358 call MPI_Bcast(dc_norm(1,1),maxres6,MPI_DOUBLE_PRECISION,
360 c write (iout,*) "Processor",myrank," BROADCAST dc_norm"
361 call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,
363 c write (iout,*) "Processor",myrank," BROADCAST theta"
364 call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,
366 c write (iout,*) "Processor",myrank," BROADCAST phi"
367 call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,
369 c write (iout,*) "Processor",myrank," BROADCAST alph"
370 call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,
372 c write (iout,*) "Processor",myrank," BROADCAST omeg"
373 call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,
375 c write (iout,*) "Processor",myrank," BROADCAST vbld"
376 call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,
378 time_Bcast=time_Bcast+MPI_Wtime()-time00
379 c write (iout,*) "Processor",myrank," BROADCAST vbld_inv"
381 c write (iout,*) 'Processor',myrank,
382 c & ' calling etotal_short ipot=',ipot
384 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
386 c call int_from_cart1(.false.)
388 C Compute the side-chain and electrostatic interaction energy
390 goto (101,102,103,104,105,106) ipot
391 C Lennard-Jones potential.
392 101 call elj_short(evdw)
393 cd print '(a)','Exit ELJ'
395 C Lennard-Jones-Kihara potential (shifted).
396 102 call eljk_short(evdw)
398 C Berne-Pechukas potential (dilated LJ, angular dependence).
399 103 call ebp_short(evdw)
401 C Gay-Berne potential (shifted LJ, angular dependence).
402 104 call egb_short(evdw)
404 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
405 105 call egbv_short(evdw)
407 C Soft-sphere potential - already dealt with in the long-range part
409 c 106 call e_softsphere_short(evdw)
411 C Calculate electrostatic (H-bonding) energy of the main chain.
415 c Calculate the short-range part of Evdwpp
417 call evdwpp_short(evdw1)
419 c Calculate the short-range part of ESCp
422 call escp_short(evdw2,evdw2_14)
425 c Calculate the bond-stretching energy
429 C Calculate the disulfide-bridge and other energy and the contributions
430 C from other distance constraints.
433 C Calculate the virtual-bond-angle energy.
435 if (wang.gt.0d0) then
436 if (tor_mode.eq.0) then
439 C ebend kcc is Kubo cumulant clustered rigorous attemp to derive the
447 if (with_theta_constr) call etheta_constr(ethetacnstr)
449 C Calculate the SC local energy.
454 C Calculate the virtual-bond torsional energy.
456 if (wtor.gt.0.0d0) then
457 if (tor_mode.eq.0) then
460 C etor kcc is Kubo cumulant clustered rigorous attemp to derive the
468 if (ndih_constr.gt.0) call etor_constr(edihcnstr)
469 c print *,"Processor",myrank," computed Utor"
471 C 6/23/01 Calculate double-torsional energy
473 if ((wtor_d.gt.0.0d0).and.(tor_mode.eq.0)) then
479 C 21/5/07 Calculate local sicdechain correlation energy
481 if (wsccor.gt.0.0d0) then
482 call eback_sc_corr(esccor)
486 c write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
487 if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
488 call e_saxs(Esaxs_constr)
489 c write (iout,*) "From Esaxs: Esaxs_constr",Esaxs_constr
490 else if (nsaxs.gt.0 .and. saxs_mode.gt.0) then
491 call e_saxsC(Esaxs_constr)
492 c write (iout,*) "From EsaxsC: Esaxs_constr",Esaxs_constr
497 C Put energy components into an array
504 energia(2)=evdw2-evdw2_14
521 energia(8)=eello_turn3
522 energia(9)=eello_turn4
530 energia(19)=edihcnstr
532 energia(24)=ethetacnstr
533 energia(26)=Esaxs_constr
534 c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
536 call sum_energy(energia,.true.)
537 c write (iout,*) "Exit ETOTAL_SHORT"