source/unres/src_MD-M/energy_split-sep.F

   1       subroutine etotal_long(energia)
   2       implicit real*8 (a-h,o-z)
   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 #endif
  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'
  25       include 'COMMON.VAR'
  26       include 'COMMON.LOCAL'
  27       include 'COMMON.MD'
  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
  31 #ifdef MPI
  32 c        if (fg_rank.eq.0) call int_from_cart1(.false.)
  33 #else
  34         call int_from_cart1(.false.)
  35 #endif
  36       endif
  37 #ifdef MPI
  38 c      write(iout,*) "ETOTAL_LONG Processor",fg_rank,
  39 c     & " absolute rank",myrank," nfgtasks",nfgtasks
  40       call flush(iout)
  41       if (nfgtasks.gt.1) then
  42         time00=MPI_Wtime()
  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"
  47 c          call flush(iout)
  48 C FG master sets up the WEIGHTS_ array which will be broadcast to the
  49 C FG slaves as WEIGHTS array.
  50           weights_(1)=wsc
  51           weights_(2)=wscp
  52           weights_(3)=welec
  53           weights_(4)=wcorr
  54           weights_(5)=wcorr5
  55           weights_(6)=wcorr6
  56           weights_(7)=wel_loc
  57           weights_(8)=wturn3
  58           weights_(9)=wturn4
  59           weights_(10)=wturn6
  60           weights_(11)=wang
  61           weights_(12)=wscloc
  62           weights_(13)=wtor
  63           weights_(14)=wtor_d
  64           weights_(15)=wstrain
  65           weights_(16)=wvdwpp
  66           weights_(17)=wbond
  67           weights_(18)=scal14
  68           weights_(21)=wsccor
  69 C FG Master broadcasts the WEIGHTS_ array
  70           call MPI_Bcast(weights_(1),n_ene,
  71      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  72         else
  73 C FG slaves receive the WEIGHTS array
  74           call MPI_Bcast(weights(1),n_ene,
  75      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  76           wsc=weights(1)
  77           wscp=weights(2)
  78           welec=weights(3)
  79           wcorr=weights(4)
  80           wcorr5=weights(5)
  81           wcorr6=weights(6)
  82           wel_loc=weights(7)
  83           wturn3=weights(8)
  84           wturn4=weights(9)
  85           wturn6=weights(10)
  86           wang=weights(11)
  87           wscloc=weights(12)
  88           wtor=weights(13)
  89           wtor_d=weights(14)
  90           wstrain=weights(15)
  91           wvdwpp=weights(16)
  92           wbond=weights(17)
  93           scal14=weights(18)
  94           wsccor=weights(21)
  95         endif
  96         call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
  97      &    king,FG_COMM,IERR)
  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.)
 102       endif
 103 c      write (iout,*) 'Processor',myrank,
 104 c     &  ' calling etotal_short ipot=',ipot
 105 c      call flush(iout)
 106 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 107 #endif
 108 cd    print *,'nnt=',nnt,' nct=',nct
 109 C
 110 C Compute the side-chain and electrostatic interaction energy
 111 C
 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'
 116       goto 107
 117 C Lennard-Jones-Kihara potential (shifted).
 118   102 call eljk_long(evdw)
 119       goto 107
 120 C Berne-Pechukas potential (dilated LJ, angular dependence).
 121   103 call ebp_long(evdw)
 122       goto 107
 123 C Gay-Berne potential (shifted LJ, angular dependence).
 124   104 call egb_long(evdw)
 125       goto 107
 126 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 127   105 call egbv_long(evdw)
 128       goto 107
 129 C Soft-sphere potential
 130   106 call e_softsphere(evdw)
 131 C
 132 C Calculate electrostatic (H-bonding) energy of the main chain.
 133 C
 134   107 continue
 135       call vec_and_deriv
 136       if (shield_mode.gt.0) then
 137        call set_shield_fac
 138       endif
 139
 140       if (ipot.lt.6) then
 141 #ifdef SPLITELE
 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
 146 #else
 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
 151 #endif
 152            call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
 153          else
 154             ees=0
 155             evdw1=0
 156             eel_loc=0
 157             eello_turn3=0
 158             eello_turn4=0
 159          endif
 160       else
 161 c        write (iout,*) "Soft-spheer ELEC potential"
 162         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
 163      &   eello_turn4)
 164       endif
 165 C
 166 C Calculate excluded-volume interaction energy between peptide groups
 167 C and side chains.
 168 C
 169       if (ipot.lt.6) then
 170        if(wscp.gt.0d0) then
 171         call escp_long(evdw2,evdw2_14)
 172        else
 173         evdw2=0
 174         evdw2_14=0
 175        endif
 176       else
 177         call escp_soft_sphere(evdw2,evdw2_14)
 178       endif
 179 C
 180 C 12/1/95 Multi-body terms
 181 C
 182       n_corr=0
 183       n_corr1=0
 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
 189       else
 190          ecorr=0.0d0
 191          ecorr5=0.0d0
 192          ecorr6=0.0d0
 193          eturn6=0.0d0
 194       endif
 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)
 197       endif
 198 C
 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
 202          call EconstrQ
 203          call Econstr_back
 204       else
 205          Uconst=0.0d0
 206          Uconst_back=0.0d0
 207       endif
 208 C
 209 C Sum the energies
 210 C
 211       do i=1,n_ene
 212         energia(i)=0.0d0
 213       enddo
 214       energia(1)=evdw
 215 #ifdef SCP14
 216       energia(2)=evdw2-evdw2_14
 217       energia(18)=evdw2_14
 218 #else
 219       energia(2)=evdw2
 220       energia(18)=0.0d0
 221 #endif
 222 #ifdef SPLITELE
 223       energia(3)=ees
 224       energia(16)=evdw1
 225 #else
 226       energia(3)=ees+evdw1
 227       energia(16)=0.0d0
 228 #endif
 229       energia(4)=ecorr
 230       energia(5)=ecorr5
 231       energia(6)=ecorr6
 232       energia(7)=eel_loc
 233       energia(8)=eello_turn3
 234       energia(9)=eello_turn4
 235       energia(10)=eturn6
 236       energia(20)=Uconst+Uconst_back
 237       call sum_energy(energia,.true.)
 238 c      write (iout,*) "Exit ETOTAL_LONG"
 239       call flush(iout)
 240       return
 241       end
 242 c------------------------------------------------------------------------------
 243       subroutine etotal_short(energia)
 244       implicit real*8 (a-h,o-z)
 245       include 'DIMENSIONS'
 246 c
 247 c Compute the short-range fast-varying contributions to the energy
 248 c
 249 #ifndef ISNAN
 250       external proc_proc
 251 #ifdef WINPGI
 252 cMS$ATTRIBUTES C ::  proc_proc
 253 #endif
 254 #endif
 255 #ifdef MPI
 256       include "mpif.h"
 257       double precision weights_(n_ene)
 258 #endif
 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'
 267       include 'COMMON.VAR'
 268       include 'COMMON.LOCAL'
 269       include 'COMMON.CONTROL'
 270
 271 c      write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
 272 c      call flush(iout)
 273       if (modecalc.eq.12.or.modecalc.eq.14) then
 274 #ifdef MPI
 275         if (fg_rank.eq.0) call int_from_cart1(.false.)
 276 #else
 277         call int_from_cart1(.false.)
 278 #endif
 279       endif
 280 #ifdef MPI
 281 c      write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
 282 c     & " absolute rank",myrank," nfgtasks",nfgtasks
 283 c      call flush(iout)
 284       if (nfgtasks.gt.1) then
 285         time00=MPI_Wtime()
 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"
 290 c          call flush(iout)
 291 C FG master sets up the WEIGHTS_ array which will be broadcast to the
 292 C FG slaves as WEIGHTS array.
 293           weights_(1)=wsc
 294           weights_(2)=wscp
 295           weights_(3)=welec
 296           weights_(4)=wcorr
 297           weights_(5)=wcorr5
 298           weights_(6)=wcorr6
 299           weights_(7)=wel_loc
 300           weights_(8)=wturn3
 301           weights_(9)=wturn4
 302           weights_(10)=wturn6
 303           weights_(11)=wang
 304           weights_(12)=wscloc
 305           weights_(13)=wtor
 306           weights_(14)=wtor_d
 307           weights_(15)=wstrain
 308           weights_(16)=wvdwpp
 309           weights_(17)=wbond
 310           weights_(18)=scal14
 311           weights_(21)=wsccor
 312 C FG Master broadcasts the WEIGHTS_ array
 313           call MPI_Bcast(weights_(1),n_ene,
 314      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 315         else
 316 C FG slaves receive the WEIGHTS array
 317           call MPI_Bcast(weights(1),n_ene,
 318      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 319           wsc=weights(1)
 320           wscp=weights(2)
 321           welec=weights(3)
 322           wcorr=weights(4)
 323           wcorr5=weights(5)
 324           wcorr6=weights(6)
 325           wel_loc=weights(7)
 326           wturn3=weights(8)
 327           wturn4=weights(9)
 328           wturn6=weights(10)
 329           wang=weights(11)
 330           wscloc=weights(12)
 331           wtor=weights(13)
 332           wtor_d=weights(14)
 333           wstrain=weights(15)
 334           wvdwpp=weights(16)
 335           wbond=weights(17)
 336           scal14=weights(18)
 337           wsccor=weights(21)
 338         endif
 339 c        write (iout,*),"Processor",myrank," BROADCAST weights"
 340         call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION,
 341      &    king,FG_COMM,IERR)
 342 c        write (iout,*) "Processor",myrank," BROADCAST c"
 343         call MPI_Bcast(dc(1,1),maxres6,MPI_DOUBLE_PRECISION,
 344      &    king,FG_COMM,IERR)
 345 c        write (iout,*) "Processor",myrank," BROADCAST dc"
 346         call MPI_Bcast(dc_norm(1,1),maxres6,MPI_DOUBLE_PRECISION,
 347      &    king,FG_COMM,IERR)
 348 c        write (iout,*) "Processor",myrank," BROADCAST dc_norm"
 349         call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,
 350      &    king,FG_COMM,IERR)
 351 c        write (iout,*) "Processor",myrank," BROADCAST theta"
 352         call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,
 353      &    king,FG_COMM,IERR)
 354 c        write (iout,*) "Processor",myrank," BROADCAST phi"
 355         call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,
 356      &    king,FG_COMM,IERR)
 357 c        write (iout,*) "Processor",myrank," BROADCAST alph"
 358         call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,
 359      &    king,FG_COMM,IERR)
 360 c        write (iout,*) "Processor",myrank," BROADCAST omeg"
 361         call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,
 362      &    king,FG_COMM,IERR)
 363 c        write (iout,*) "Processor",myrank," BROADCAST vbld"
 364         call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,
 365      &    king,FG_COMM,IERR)
 366          time_Bcast=time_Bcast+MPI_Wtime()-time00
 367 c        write (iout,*) "Processor",myrank," BROADCAST vbld_inv"
 368       endif
 369 c      write (iout,*) 'Processor',myrank,
 370 c     &  ' calling etotal_short ipot=',ipot
 371 c      call flush(iout)
 372 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 373 #endif
 374 c      call int_from_cart1(.false.)
 375 C
 376 C Compute the side-chain and electrostatic interaction energy
 377 C
 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'
 382       goto 107
 383 C Lennard-Jones-Kihara potential (shifted).
 384   102 call eljk_short(evdw)
 385       goto 107
 386 C Berne-Pechukas potential (dilated LJ, angular dependence).
 387   103 call ebp_short(evdw)
 388       goto 107
 389 C Gay-Berne potential (shifted LJ, angular dependence).
 390   104 call egb_short(evdw)
 391       goto 107
 392 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 393   105 call egbv_short(evdw)
 394       goto 107
 395 C Soft-sphere potential - already dealt with in the long-range part
 396   106 evdw=0.0d0
 397 c  106 call e_softsphere_short(evdw)
 398 C
 399 C Calculate electrostatic (H-bonding) energy of the main chain.
 400 C
 401   107 continue
 402       call vec_and_deriv
 403       if (shield_mode.gt.0) then
 404        call set_shield_fac
 405       endif
 406
 407       if (ipot.lt.6) then
 408 #ifdef SPLITELE
 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
 413 #else
 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
 418 #endif
 419            call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
 420          else
 421             ees=0
 422             evdw1=0
 423             eel_loc=0
 424             eello_turn3=0
 425             eello_turn4=0
 426          endif
 427       else
 428 c        write (iout,*) "Soft-spheer ELEC potential"
 429         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
 430      &   eello_turn4)
 431       endif
 432
 433 c
 434 c Calculate the short-range part of Evdwpp
 435 c
 436       call evdwpp_short(evdw1)
 437 c
 438 c Calculate the short-range part of ESCp
 439 c
 440       if (ipot.lt.6) then
 441         call escp_short(evdw2,evdw2_14)
 442       endif
 443 c
 444 c Calculate the bond-stretching energy
 445 c
 446       call ebond(estr)
 447 C
 448 C Calculate the disulfide-bridge and other energy and the contributions
 449 C from other distance constraints.
 450       call edis(ehpb)
 451 C
 452 C Calculate the virtual-bond-angle energy.
 453 C
 454       call ebend(ebe,ethetcnstr)
 455 C
 456 C Calculate the SC local energy.
 457 C
 458       call vec_and_deriv
 459       call esc(escloc)
 460 C
 461 C Calculate the virtual-bond torsional energy.
 462 C
 463       call etor(etors,edihcnstr)
 464 C
 465 C 6/23/01 Calculate double-torsional energy
 466 C
 467       call etor_d(etors_d)
 468 C
 469 C 21/5/07 Calculate local sicdechain correlation energy
 470 C
 471       if (wsccor.gt.0.0d0) then
 472         call eback_sc_corr(esccor)
 473       else
 474         esccor=0.0d0
 475       endif
 476 C
 477 C Put energy components into an array
 478 C
 479       do i=1,n_ene
 480         energia(i)=0.0d0
 481       enddo
 482       energia(1)=evdw
 483 #ifdef SCP14
 484       energia(2)=evdw2-evdw2_14
 485       energia(18)=evdw2_14
 486 #else
 487       energia(2)=evdw2
 488       energia(18)=0.0d0
 489 #endif
 490 #ifdef SPLITELE
 491       energia(3)=ees
 492       energia(16)=evdw1
 493 #else
 494       energia(3)=ees+evdw1
 495       energia(16)=0.0d0
 496 #endif
 497       energia(4)=ecorr
 498       energia(5)=ecorr5
 499       energia(6)=ecorr6
 500       energia(7)=eel_loc
 501       energia(8)=eello_turn3
 502       energia(9)=eello_turn4
 503
 504       energia(11)=ebe
 505       energia(12)=escloc
 506       energia(13)=etors
 507       energia(14)=etors_d
 508       energia(15)=ehpb
 509       energia(17)=estr
 510       energia(19)=edihcnstr
 511       energia(21)=esccor
 512 c      write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
 513       call flush(iout)
 514       call sum_energy(energia,.true.)
 515 c      write (iout,*) "Exit ETOTAL_SHORT"
 516       call flush(iout)
 517       return
 518       end