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.
69 C FG Master broadcasts the WEIGHTS_ array
70 call MPI_Bcast(weights_(1),n_ene,
71 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
73 C FG slaves receive the WEIGHTS array
74 call MPI_Bcast(weights(1),n_ene,
75 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
96 call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
98 time_Bcast=time_Bcast+MPI_Wtime()-time00
99 time_Bcastw=time_Bcastw+MPI_Wtime()-time00
100 c call chainbuild_cart
101 c call int_from_cart1(.false.)
103 c write (iout,*) 'Processor',myrank,
104 c & ' calling etotal_short ipot=',ipot
106 c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
108 cd print *,'nnt=',nnt,' nct=',nct
110 C Compute the side-chain and electrostatic interaction energy
112 goto (101,102,103,104,105,106) ipot
113 C Lennard-Jones potential.
114 101 call elj_long(evdw)
115 cd print '(a)','Exit ELJ'
117 C Lennard-Jones-Kihara potential (shifted).
118 102 call eljk_long(evdw)
120 C Berne-Pechukas potential (dilated LJ, angular dependence).
121 103 call ebp_long(evdw)
123 C Gay-Berne potential (shifted LJ, angular dependence).
124 104 call egb_long(evdw)
126 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
127 105 call egbv_long(evdw)
129 C Soft-sphere potential
130 106 call e_softsphere(evdw)
132 C Calculate electrostatic (H-bonding) energy of the main chain.
136 if (shield_mode.gt.0) then
142 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
143 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
144 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
145 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
147 if (welec.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 call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
161 c write (iout,*) "Soft-spheer ELEC potential"
162 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
166 C Calculate excluded-volume interaction energy between peptide groups
171 call escp_long(evdw2,evdw2_14)
177 call escp_soft_sphere(evdw2,evdw2_14)
180 C 12/1/95 Multi-body terms
184 if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
185 & .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
186 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
187 c write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
188 c &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
195 if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
196 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
199 C If performing constraint dynamics, call the constraint energy
200 C after the equilibration time
201 if(usampl.and.totT.gt.eq_time) then
216 energia(2)=evdw2-evdw2_14
233 energia(8)=eello_turn3
234 energia(9)=eello_turn4
236 energia(20)=Uconst+Uconst_back
237 call sum_energy(energia,.true.)
238 c write (iout,*) "Exit ETOTAL_LONG"
242 c------------------------------------------------------------------------------
243 subroutine etotal_short(energia)
244 implicit real*8 (a-h,o-z)
247 c Compute the short-range fast-varying contributions to the energy
252 cMS$ATTRIBUTES C :: proc_proc
257 double precision weights_(n_ene)
259 include 'COMMON.SETUP'
260 include 'COMMON.IOUNITS'
261 double precision energia(0:n_ene)
262 include 'COMMON.FFIELD'
263 include 'COMMON.DERIV'
264 include 'COMMON.INTERACT'
265 include 'COMMON.SBRIDGE'
266 include 'COMMON.CHAIN'
268 include 'COMMON.LOCAL'
269 include 'COMMON.CONTROL'
271 c write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
273 if (modecalc.eq.12.or.modecalc.eq.14) then
275 if (fg_rank.eq.0) call int_from_cart1(.false.)
277 call int_from_cart1(.false.)
281 c write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
282 c & " absolute rank",myrank," nfgtasks",nfgtasks
284 if (nfgtasks.gt.1) then
286 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
287 if (fg_rank.eq.0) then
288 call MPI_Bcast(2,1,MPI_INTEGER,king,FG_COMM,IERROR)
289 c write (iout,*) "Processor",myrank," BROADCAST iorder"
291 C FG master sets up the WEIGHTS_ array which will be broadcast to the
292 C FG slaves as WEIGHTS array.
312 C FG Master broadcasts the WEIGHTS_ array
313 call MPI_Bcast(weights_(1),n_ene,
314 & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
316 C FG slaves receive the WEIGHTS array
317 call MPI_Bcast(weights(1),n_ene,
318 & 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 if (shield_mode.gt.0) then
409 if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
410 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
411 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
412 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
414 if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
415 & wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
416 & .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
417 & .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
419 call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
428 c write (iout,*) "Soft-spheer ELEC potential"
429 call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
434 c Calculate the short-range part of Evdwpp
436 call evdwpp_short(evdw1)
438 c Calculate the short-range part of ESCp
441 call escp_short(evdw2,evdw2_14)
444 c Calculate the bond-stretching energy
448 C Calculate the disulfide-bridge and other energy and the contributions
449 C from other distance constraints.
452 C Calculate the virtual-bond-angle energy.
454 call ebend(ebe,ethetcnstr)
456 C Calculate the SC local energy.
461 C Calculate the virtual-bond torsional energy.
463 call etor(etors,edihcnstr)
465 C 6/23/01 Calculate double-torsional energy
469 C 21/5/07 Calculate local sicdechain correlation energy
471 if (wsccor.gt.0.0d0) then
472 call eback_sc_corr(esccor)
477 C Put energy components into an array
484 energia(2)=evdw2-evdw2_14
501 energia(8)=eello_turn3
502 energia(9)=eello_turn4
510 energia(19)=edihcnstr
512 c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
514 call sum_energy(energia,.true.)
515 c write (iout,*) "Exit ETOTAL_SHORT"