source/unres/src-HCD-5D/energy_split-sep.F

   1       subroutine etotal_long(energia)
   2       implicit none
   3       include 'DIMENSIONS'
   4 c
   5 c Compute the long-range slow-varying contributions to the energy
   6 c
   7 #ifndef ISNAN
   8       external proc_proc
   9 #ifdef WINPGI
  10 cMS$ATTRIBUTES C ::  proc_proc
  11 #endif
  12 #endif
  13 #ifdef MPI
  14       include "mpif.h"
  15       double precision weights_(n_ene)
  16       double precision time00,time_Bcast,time_BcastW
  17       integer ierror,ierr
  18 #endif
  19       include 'COMMON.SETUP'
  20       include 'COMMON.IOUNITS'
  21       double precision energia(0:n_ene)
  22       include 'COMMON.FFIELD'
  23       include 'COMMON.DERIV'
  24       include 'COMMON.INTERACT'
  25       include 'COMMON.SBRIDGE'
  26       include 'COMMON.CHAIN'
  27       include 'COMMON.VAR'
  28       include 'COMMON.LOCAL'
  29       include 'COMMON.QRESTR'
  30       include 'COMMON.MD'
  31       include 'COMMON.CONTROL'
  32       double precision evdw,evdw1,evdw2,evdw2_14,ees,eel_loc,
  33      & eello_turn3,eello_turn4,edfadis,estr,ehpb,ebe,ethetacnstr,
  34      & escloc,etors,edihcnstr,etors_d,esccor,ecorr,ecorr5,ecorr6,eturn6,
  35      & eliptran,Eafmforce,Etube,
  36      & esaxs_constr,ehomology_constr,edfator,edfanei,edfabet
  37       integer i,n_corr,n_corr1
  38 c      write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot
  39       if (modecalc.eq.12.or.modecalc.eq.14) then
  40 #ifdef MPI
  41 c        if (fg_rank.eq.0) call int_from_cart1(.false.)
  42 #else
  43         call int_from_cart1(.false.)
  44 #endif
  45       endif
  46 #ifdef MPI
  47 c      write(iout,*) "ETOTAL_LONG Processor",fg_rank,
  48 c     & " absolute rank",myrank," nfgtasks",nfgtasks
  49 c      call flush(iout)
  50       if (nfgtasks.gt.1) then
  51         time00=MPI_Wtime()
  52 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
  53         if (fg_rank.eq.0) then
  54           call MPI_Bcast(3,1,MPI_INTEGER,king,FG_COMM,IERROR)
  55 c          write (iout,*) "Processor",myrank," BROADCAST iorder"
  56 c          call flush(iout)
  57 C FG master sets up the WEIGHTS_ array which will be broadcast to the
  58 C FG slaves as WEIGHTS array.
  59           weights_(1)=wsc
  60           weights_(2)=wscp
  61           weights_(3)=welec
  62           weights_(4)=wcorr
  63           weights_(5)=wcorr5
  64           weights_(6)=wcorr6
  65           weights_(7)=wel_loc
  66           weights_(8)=wturn3
  67           weights_(9)=wturn4
  68           weights_(10)=wturn6
  69           weights_(11)=wang
  70           weights_(12)=wscloc
  71           weights_(13)=wtor
  72           weights_(14)=wtor_d
  73           weights_(15)=wstrain
  74           weights_(16)=wvdwpp
  75           weights_(17)=wbond
  76           weights_(18)=scal14
  77           weights_(21)=wsccor
  78           weights_(22)=wliptran
  79           weights_(25)=wtube
  80           weights_(26)=wsaxs
  81           weights_(28)=wdfa_dist
  82           weights_(29)=wdfa_tor
  83           weights_(30)=wdfa_nei
  84           weights_(31)=wdfa_beta
  85 C FG Master broadcasts the WEIGHTS_ array
  86           call MPI_Bcast(weights_(1),n_ene,
  87      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  88         else
  89 C FG slaves receive the WEIGHTS array
  90           call MPI_Bcast(weights(1),n_ene,
  91      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  92           wsc=weights(1)
  93           wscp=weights(2)
  94           welec=weights(3)
  95           wcorr=weights(4)
  96           wcorr5=weights(5)
  97           wcorr6=weights(6)
  98           wel_loc=weights(7)
  99           wturn3=weights(8)
 100           wturn4=weights(9)
 101           wturn6=weights(10)
 102           wang=weights(11)
 103           wscloc=weights(12)
 104           wtor=weights(13)
 105           wtor_d=weights(14)
 106           wstrain=weights(15)
 107           wvdwpp=weights(16)
 108           wbond=weights(17)
 109           scal14=weights(18)
 110           wsccor=weights(21)
 111           wliptran=weights(22)
 112           wtube=weights(25)
 113           wsaxs=weights(26)
 114           wdfa_dist=weights_(28)
 115           wdfa_tor=weights_(29)
 116           wdfa_nei=weights_(30)
 117           wdfa_beta=weights_(31)
 118         endif
 119         call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
 120      &    king,FG_COMM,IERR)
 121          time_Bcast=time_Bcast+MPI_Wtime()-time00
 122          time_Bcastw=time_Bcastw+MPI_Wtime()-time00
 123 c        call chainbuild_cart
 124 c        call int_from_cart1(.false.)
 125       endif
 126 c      write (iout,*) 'Processor',myrank,
 127 c     &  ' calling etotal_short ipot=',ipot
 128 c      call flush(iout)
 129 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 130 #endif
 131 cd    print *,'nnt=',nnt,' nct=',nct
 132 C
 133 C Compute the side-chain and electrostatic interaction energy
 134 C
 135       goto (101,102,103,104,105,106) ipot
 136 C Lennard-Jones potential.
 137   101 call elj_long(evdw)
 138 cd    print '(a)','Exit ELJ'
 139       goto 107
 140 C Lennard-Jones-Kihara potential (shifted).
 141   102 call eljk_long(evdw)
 142       goto 107
 143 C Berne-Pechukas potential (dilated LJ, angular dependence).
 144   103 call ebp_long(evdw)
 145       goto 107
 146 C Gay-Berne potential (shifted LJ, angular dependence).
 147   104 call egb_long(evdw)
 148       goto 107
 149 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 150   105 call egbv_long(evdw)
 151       goto 107
 152 C Soft-sphere potential
 153   106 call e_softsphere(evdw)
 154 C
 155 C Calculate electrostatic (H-bonding) energy of the main chain.
 156 C
 157   107 continue
 158       call vec_and_deriv
 159 c      write (iout,*) "etotal_long: shield_mode",shield_mode
 160       if (shield_mode.eq.1) then
 161        call set_shield_fac
 162       else if  (shield_mode.eq.2) then
 163        call set_shield_fac2
 164       endif
 165
 166       if (ipot.lt.6) then
 167 #ifdef SPLITELE
 168          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
 169      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 170      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 171      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 172 #else
 173          if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
 174      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 175      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 176      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 177 #endif
 178            call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
 179          else
 180             ees=0
 181             evdw1=0
 182             eel_loc=0
 183             eello_turn3=0
 184             eello_turn4=0
 185          endif
 186       else
 187 c        write (iout,*) "Soft-spheer ELEC potential"
 188         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
 189      &   eello_turn4)
 190       endif
 191 C
 192 C Calculate excluded-volume interaction energy between peptide groups
 193 C and side chains.
 194 C
 195       if (ipot.lt.6) then
 196        if(wscp.gt.0d0) then
 197         call escp_long(evdw2,evdw2_14)
 198        else
 199         evdw2=0
 200         evdw2_14=0
 201        endif
 202       else
 203         call escp_soft_sphere(evdw2,evdw2_14)
 204       endif
 205 #ifdef FOURBODY
 206 C
 207 C 12/1/95 Multi-body terms
 208 C
 209       n_corr=0
 210       n_corr1=0
 211       if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
 212      &    .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
 213          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
 214 c         write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
 215 c     &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
 216       else
 217          ecorr=0.0d0
 218          ecorr5=0.0d0
 219          ecorr6=0.0d0
 220          eturn6=0.0d0
 221       endif
 222       if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
 223          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
 224       endif
 225 #endif
 226 C
 227 C If performing constraint dynamics, call the constraint energy
 228 C  after the equilibration time
 229       if(usampl.and.totT.gt.eq_time) then
 230          call EconstrQ
 231          if (loc_qlike) then
 232            call Econstr_back_qlike
 233          else
 234            call Econstr_back
 235          endif
 236       else
 237          Uconst=0.0d0
 238          Uconst_back=0.0d0
 239       endif
 240 C
 241 C Sum the energies
 242 C
 243       do i=1,n_ene
 244         energia(i)=0.0d0
 245       enddo
 246       energia(1)=evdw
 247 #ifdef SCP14
 248       energia(2)=evdw2-evdw2_14
 249       energia(18)=evdw2_14
 250 #else
 251       energia(2)=evdw2
 252       energia(18)=0.0d0
 253 #endif
 254 #ifdef SPLITELE
 255       energia(3)=ees
 256       energia(16)=evdw1
 257 #else
 258       energia(3)=ees+evdw1
 259       energia(16)=0.0d0
 260 #endif
 261       energia(4)=ecorr
 262       energia(5)=ecorr5
 263       energia(6)=ecorr6
 264       energia(7)=eel_loc
 265       energia(8)=eello_turn3
 266       energia(9)=eello_turn4
 267       energia(10)=eturn6
 268       energia(20)=Uconst+Uconst_back
 269       energia(27)=ehomology_constr
 270       energia(28)=edfadis
 271       energia(29)=edfator
 272       energia(30)=edfanei
 273       energia(31)=edfabet
 274       call sum_energy(energia,.true.)
 275 c      write (iout,*) "Exit ETOTAL_LONG"
 276 c      call flush(iout)
 277       return
 278       end
 279 c------------------------------------------------------------------------------
 280       subroutine etotal_short(energia)
 281       implicit real*8 (a-h,o-z)
 282       include 'DIMENSIONS'
 283 c
 284 c Compute the short-range fast-varying contributions to the energy
 285 c
 286 #ifndef ISNAN
 287       external proc_proc
 288 #ifdef WINPGI
 289 cMS$ATTRIBUTES C ::  proc_proc
 290 #endif
 291 #endif
 292 #ifdef MPI
 293       include "mpif.h"
 294       double precision weights_(n_ene)
 295       double precision time00
 296       integer ierror,ierr
 297 #endif
 298       include 'COMMON.SETUP'
 299       include 'COMMON.IOUNITS'
 300       double precision energia(0:n_ene)
 301       include 'COMMON.FFIELD'
 302       include 'COMMON.DERIV'
 303       include 'COMMON.INTERACT'
 304       include 'COMMON.SBRIDGE'
 305       include 'COMMON.CHAIN'
 306       include 'COMMON.VAR'
 307       include 'COMMON.LOCAL'
 308       include 'COMMON.CONTROL'
 309       include 'COMMON.SAXS'
 310       include 'COMMON.TORCNSTR'
 311       double precision evdw,evdw1,evdw2,evdw2_14,ees,eel_loc,
 312      & eello_turn3,eello_turn4,edfadis,estr,ehpb,ebe,ethetacnstr,
 313      & escloc,etors,edihcnstr,etors_d,esccor,ecorr,ecorr5,ecorr6,eturn6,
 314      & eliptran,Eafmforce,Etube,
 315      & esaxs_constr,ehomology_constr,edfator,edfanei,edfabet
 316       integer i,n_corr,n_corr1
 317 c      write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
 318 c      call flush(iout)
 319       if (modecalc.eq.12.or.modecalc.eq.14) then
 320 #ifdef MPI
 321         if (fg_rank.eq.0) call int_from_cart1(.false.)
 322 #else
 323         call int_from_cart1(.false.)
 324 #endif
 325       endif
 326 #ifdef MPI
 327 #ifndef DFA
 328       edfadis=0.0d0
 329       edfator=0.0d0
 330       edfanei=0.0d0
 331       edfabet=0.0d0
 332 #endif
 333 c      write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
 334 c     & " absolute rank",myrank," nfgtasks",nfgtasks
 335 c      call flush(iout)
 336       if (nfgtasks.gt.1) then
 337         time00=MPI_Wtime()
 338 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
 339         if (fg_rank.eq.0) then
 340           call MPI_Bcast(2,1,MPI_INTEGER,king,FG_COMM,IERROR)
 341 c          write (iout,*) "Processor",myrank," BROADCAST iorder"
 342 c          call flush(iout)
 343 C FG master sets up the WEIGHTS_ array which will be broadcast to the
 344 C FG slaves as WEIGHTS array.
 345           weights_(1)=wsc
 346           weights_(2)=wscp
 347           weights_(3)=welec
 348           weights_(4)=wcorr
 349           weights_(5)=wcorr5
 350           weights_(6)=wcorr6
 351           weights_(7)=wel_loc
 352           weights_(8)=wturn3
 353           weights_(9)=wturn4
 354           weights_(10)=wturn6
 355           weights_(11)=wang
 356           weights_(12)=wscloc
 357           weights_(13)=wtor
 358           weights_(14)=wtor_d
 359           weights_(15)=wstrain
 360           weights_(16)=wvdwpp
 361           weights_(17)=wbond
 362           weights_(18)=scal14
 363           weights_(21)=wsccor
 364           weights_(26)=wsaxs
 365           weights_(29)=wdfa_tor
 366           weights_(30)=wdfa_nei
 367           weights_(31)=wdfa_beta
 368 C FG Master broadcasts the WEIGHTS_ array
 369           call MPI_Bcast(weights_(1),n_ene,
 370      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 371         else
 372 C FG slaves receive the WEIGHTS array
 373           call MPI_Bcast(weights(1),n_ene,
 374      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 375           wsc=weights(1)
 376           wscp=weights(2)
 377           welec=weights(3)
 378           wcorr=weights(4)
 379           wcorr5=weights(5)
 380           wcorr6=weights(6)
 381           wel_loc=weights(7)
 382           wturn3=weights(8)
 383           wturn4=weights(9)
 384           wturn6=weights(10)
 385           wang=weights(11)
 386           wscloc=weights(12)
 387           wtor=weights(13)
 388           wtor_d=weights(14)
 389           wstrain=weights(15)
 390           wvdwpp=weights(16)
 391           wbond=weights(17)
 392           scal14=weights(18)
 393           wsccor=weights(21)
 394           wsaxs=weights(26)
 395         endif
 396 c        write (iout,*),"Processor",myrank," BROADCAST weights"
 397         call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION,
 398      &    king,FG_COMM,IERR)
 399 c        write (iout,*) "Processor",myrank," BROADCAST c"
 400         call MPI_Bcast(dc(1,1),maxres6,MPI_DOUBLE_PRECISION,
 401      &    king,FG_COMM,IERR)
 402 c        write (iout,*) "Processor",myrank," BROADCAST dc"
 403         call MPI_Bcast(dc_norm(1,1),maxres6,MPI_DOUBLE_PRECISION,
 404      &    king,FG_COMM,IERR)
 405 c        write (iout,*) "Processor",myrank," BROADCAST dc_norm"
 406         call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,
 407      &    king,FG_COMM,IERR)
 408 c        write (iout,*) "Processor",myrank," BROADCAST theta"
 409         call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,
 410      &    king,FG_COMM,IERR)
 411 c        write (iout,*) "Processor",myrank," BROADCAST phi"
 412         call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,
 413      &    king,FG_COMM,IERR)
 414 c        write (iout,*) "Processor",myrank," BROADCAST alph"
 415         call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,
 416      &    king,FG_COMM,IERR)
 417 c        write (iout,*) "Processor",myrank," BROADCAST omeg"
 418         call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,
 419      &    king,FG_COMM,IERR)
 420 c        write (iout,*) "Processor",myrank," BROADCAST vbld"
 421         call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,
 422      &    king,FG_COMM,IERR)
 423          time_Bcast=time_Bcast+MPI_Wtime()-time00
 424 c        write (iout,*) "Processor",myrank," BROADCAST vbld_inv"
 425       endif
 426 c      write (iout,*) 'Processor',myrank,
 427 c     &  ' calling etotal_short ipot=',ipot
 428 c      call flush(iout)
 429 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 430 #endif
 431 c      call int_from_cart1(.false.)
 432 C
 433 C Compute the side-chain and electrostatic interaction energy
 434 C
 435       goto (101,102,103,104,105,106) ipot
 436 C Lennard-Jones potential.
 437   101 call elj_short(evdw)
 438 cd    print '(a)','Exit ELJ'
 439       goto 107
 440 C Lennard-Jones-Kihara potential (shifted).
 441   102 call eljk_short(evdw)
 442       goto 107
 443 C Berne-Pechukas potential (dilated LJ, angular dependence).
 444   103 call ebp_short(evdw)
 445       goto 107
 446 C Gay-Berne potential (shifted LJ, angular dependence).
 447   104 call egb_short(evdw)
 448       goto 107
 449 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 450   105 call egbv_short(evdw)
 451       goto 107
 452 C Soft-sphere potential - already dealt with in the long-range part
 453   106 evdw=0.0d0
 454 c  106 call e_softsphere_short(evdw)
 455 C
 456 C Calculate electrostatic (H-bonding) energy of the main chain.
 457 C
 458   107 continue
 459 c
 460 c Calculate the short-range part of Evdwpp
 461 c
 462       call evdwpp_short(evdw1)
 463 c
 464 c Calculate the short-range part of ESCp
 465 c
 466       if (ipot.lt.6) then
 467         call escp_short(evdw2,evdw2_14)
 468       endif
 469 c
 470 c Calculate the bond-stretching energy
 471 c
 472       call ebond(estr)
 473 C
 474 C Calculate the disulfide-bridge and other energy and the contributions
 475 C from other distance constraints.
 476       call edis(ehpb)
 477 C
 478 C Calculate the virtual-bond-angle energy.
 479 C
 480       if (wang.gt.0d0) then
 481        if (tor_mode.eq.0) then
 482          call ebend(ebe)
 483        else
 484 C ebend kcc is Kubo cumulant clustered rigorous attemp to derive the
 485 C energy function
 486          call ebend_kcc(ebe)
 487        endif
 488       else
 489         ebe=0.0d0
 490       endif
 491       ethetacnstr=0.0d0
 492       if (with_theta_constr) call etheta_constr(ethetacnstr)
 493 C
 494 C Calculate the SC local energy.
 495 C
 496       call vec_and_deriv
 497       call esc(escloc)
 498 C
 499 C Calculate the virtual-bond torsional energy.
 500 C
 501       if (wtor.gt.0.0d0) then
 502          if (tor_mode.eq.0) then
 503            call etor(etors)
 504          else
 505 C etor kcc is Kubo cumulant clustered rigorous attemp to derive the
 506 C energy function
 507            call etor_kcc(etors)
 508          endif
 509       else
 510         etors=0.0d0
 511       endif
 512       edihcnstr=0.0d0
 513 c Lipid transfer
 514       if (wliptran.gt.0) then
 515         call Eliptransfer(eliptran)
 516       else
 517         eliptran=0.0d0
 518       endif
 519
 520       if (ndih_constr.gt.0) call etor_constr(edihcnstr)
 521 c      print *,"Processor",myrank," computed Utor"
 522 C
 523 C 6/23/01 Calculate double-torsional energy
 524 C
 525       if ((wtor_d.gt.0.0d0).and.(tor_mode.eq.0)) then
 526         call etor_d(etors_d)
 527       else
 528         etors_d=0
 529       endif
 530 c
 531 c Homology restraints
 532 c
 533       if (constr_homology.ge.1) then
 534         call e_modeller(ehomology_constr)
 535       else
 536         ehomology_constr=0.0d0
 537       endif
 538 #ifdef DFA
 539 C     BARTEK for dfa test!
 540       if (wdfa_dist.gt.0) then
 541          call edfad(edfadis)
 542       else
 543          edfadis=0.0
 544       endif
 545 c      print*, 'edfad is finished!', edfadis
 546       if (wdfa_tor.gt.0) then
 547          call edfat(edfator)
 548       else
 549          edfator=0.0
 550       endif
 551 c      print*, 'edfat is finished!', edfator
 552       if (wdfa_nei.gt.0) then
 553          call edfan(edfanei)
 554       else
 555          edfanei=0.0
 556       endif
 557 c      print*, 'edfan is finished!', edfanei
 558       if (wdfa_beta.gt.0) then
 559          call edfab(edfabet)
 560       else
 561          edfabet=0.0
 562       endif
 563 c      print*, 'edfab is finished!', edfabet
 564 #endif
 565 C
 566 C 21/5/07 Calculate local sicdechain correlation energy
 567 C
 568       if (wsccor.gt.0.0d0) then
 569         call eback_sc_corr(esccor)
 570       else
 571         esccor=0.0d0
 572       endif
 573 c      write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
 574       if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
 575         call e_saxs(Esaxs_constr)
 576 c        write (iout,*) "From Esaxs: Esaxs_constr",Esaxs_constr
 577       else if (nsaxs.gt.0 .and. saxs_mode.gt.0) then
 578         call e_saxsC(Esaxs_constr)
 579 c        write (iout,*) "From EsaxsC: Esaxs_constr",Esaxs_constr
 580       else
 581         Esaxs_constr = 0.0d0
 582       endif
 583 C
 584 C Put energy components into an array
 585 C
 586       do i=1,n_ene
 587         energia(i)=0.0d0
 588       enddo
 589       energia(1)=evdw
 590 #ifdef SCP14
 591       energia(2)=evdw2-evdw2_14
 592       energia(18)=evdw2_14
 593 #else
 594       energia(2)=evdw2
 595       energia(18)=0.0d0
 596 #endif
 597 #ifdef SPLITELE
 598       energia(3)=ees
 599       energia(16)=evdw1
 600 #else
 601       energia(3)=ees+evdw1
 602       energia(16)=0.0d0
 603 #endif
 604       energia(4)=ecorr
 605       energia(5)=ecorr5
 606       energia(6)=ecorr6
 607       energia(7)=eel_loc
 608       energia(8)=eello_turn3
 609       energia(9)=eello_turn4
 610       energia(10)=eturn6
 611       energia(11)=ebe
 612       energia(12)=escloc
 613       energia(13)=etors
 614       energia(14)=etors_d
 615       energia(15)=ehpb
 616       energia(17)=estr
 617       energia(19)=edihcnstr
 618       energia(21)=esccor
 619       energia(22)=eliptran
 620       energia(24)=ethetacnstr
 621       energia(25)=Etube
 622       energia(26)=Esaxs_constr
 623       energia(27)=ehomology_constr
 624       energia(28)=edfadis
 625       energia(29)=edfator
 626       energia(30)=edfanei
 627       energia(31)=edfabet
 628 c      write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
 629 c      call flush(iout)
 630       call sum_energy(energia,.true.)
 631 c      write (iout,*) "Exit ETOTAL_SHORT"
 632 c      call flush(iout)
 633       return
 634       end