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Comparing trunk/OOPSE/libmdtools/calc_eam.F90 (file contents):
Revision 631 by chuckv, Thu Jul 17 19:25:51 2003 UTC vs.
Revision 673 by chuckv, Fri Aug 8 21:22:37 2003 UTC

# Line 4 | Line 4 | module eam
4    use force_globals
5    use status
6    use atype_module
7 < #ifdef MPI
7 >  use Vector_class
8 > #ifdef IS_MPI
9    use mpiSimulation
10   #endif
11    implicit none
# Line 14 | Line 15 | module eam
15    logical, save :: EAM_FF_initialized = .false.
16    integer, save :: EAM_Mixing_Policy
17    real(kind = dp), save :: EAM_rcut
18 +  logical, save :: haveRcut = .false.
19  
20 +  character(len = statusMsgSize) :: errMesg
21 +  integer :: eam_err
22 +
23    character(len = 200) :: errMsg
24    character(len=*), parameter :: RoutineName =  "EAM MODULE"
25 + !! Logical that determines if eam arrays should be zeroed
26    logical :: cleanme = .true.
27 +  logical :: nmflag  = .false.
28  
22 –
29  
30    type, private :: EAMtype
31       integer           :: eam_atype      
# Line 49 | Line 55 | module eam
55    real( kind = dp), dimension(:), allocatable :: rho
56  
57    real( kind = dp), dimension(:), allocatable :: dfrhodrho
58 < !  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho
58 >  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho
59  
60  
61   !! Arrays for MPI storage
62 < #ifdef MPI
63 <  real( kind = dp), dimension(:), allocatable :: dfrhodrho_col
64 <  real( kind = dp), dimension(:), allocatable :: dfrhodrho_row
65 <  real( kind = dp), dimension(:), allocatable :: frho_row
66 <  real( kind = dp), dimension(:), allocatable :: frho_col
67 <  real( kind = dp), dimension(:), allocatable :: rho_row
68 <  real( kind = dp), dimension(:), allocatable :: rho_col
69 <
62 > #ifdef IS_MPI
63 >  real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_col
64 >  real( kind = dp),save, dimension(:), allocatable :: dfrhodrho_row
65 >  real( kind = dp),save, dimension(:), allocatable :: frho_row
66 >  real( kind = dp),save, dimension(:), allocatable :: frho_col
67 >  real( kind = dp),save, dimension(:), allocatable :: rho_row
68 >  real( kind = dp),save, dimension(:), allocatable :: rho_col
69 >  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col
70 >  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row
71   #endif
72  
73    type, private :: EAMTypeList
# Line 77 | Line 84 | module eam
84  
85  
86    public :: init_EAM_FF
87 < !  public :: EAM_new_rcut
88 < !  public :: do_EAM_pair
87 >  public :: setCutoffEAM
88 >  public :: do_eam_pair
89    public :: newEAMtype
90 +  public :: calc_eam_prepair_rho
91 +  public :: calc_eam_preforce_Frho
92 +  public :: clean_EAM
93  
84 –  
85 –
94   contains
95  
96  
# Line 106 | Line 114 | contains
114      integer                                :: alloc_stat
115      integer                                :: current
116      integer,pointer                        :: Matchlist(:) => null()
117 +
118      status = 0
119  
120 +
121      !! Assume that atypes has already been set and get the total number of types in atypes
122      !! Also assume that every member of atypes is a EAM model.
123    
# Line 123 | Line 133 | contains
133      current = EAMList%currentAddition
134      
135  
136 <    !call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
136 >    call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
137      if (alloc_stat /= 0) then
138         status = -1
139         return
140      end if
141  
132 –
142      ! this is a possible bug, we assume a correspondence between the vector atypes and
143      ! EAMAtypes
144        
# Line 138 | Line 147 | contains
147      EAMList%EAMParams(current)%eam_nrho     = eam_nrho
148      EAMList%EAMParams(current)%eam_drho     = eam_drho
149      EAMList%EAMParams(current)%eam_nr       = eam_nr
150 +    EAMList%EAMParams(current)%eam_dr       = eam_dr
151      EAMList%EAMParams(current)%eam_rcut     = rcut
152      EAMList%EAMParams(current)%eam_Z_r      = eam_Z_r
153      EAMList%EAMParams(current)%eam_rho_r    = eam_rho_r
# Line 154 | Line 164 | contains
164      integer :: alloc_stat
165      integer :: number_r, number_rho
166  
167 +    if (EAMList%currentAddition == 0) then
168 +       call handleError("init_EAM_FF","No members in EAMList")
169 +       status = -1
170 +       return
171 +    end if
172 +
173 +
174 +
175         do i = 1, EAMList%currentAddition
158 –  
159 –          EAMList%EAMParams(i)%eam_rvals(1:EAMList%EAMParams(i)%eam_nr) = &
160 –               real(EAMList%EAMParams(i)%eam_nr,kind=dp)* &
161 –               EAMList%EAMParams(i)%eam_dr
176  
177 <          EAMList%EAMParams(i)%eam_rhovals(1:EAMList%EAMParams(i)%eam_nrho) = &
164 <               real(EAMList%EAMParams(i)%eam_nrho,kind=dp)* &
165 <               EAMList%EAMParams(i)%eam_drho
177 > ! Build array of r values
178  
179 +          do j = 1,EAMList%EAMParams(i)%eam_nr
180 +             EAMList%EAMParams(i)%eam_rvals(j) = &
181 +                  real(j-1,kind=dp)* &
182 +                  EAMList%EAMParams(i)%eam_dr
183 +              end do
184 + ! Build array of rho values
185 +          do j = 1,EAMList%EAMParams(i)%eam_nrho
186 +             EAMList%EAMParams(i)%eam_rhovals(j) = &
187 +                  real(j-1,kind=dp)* &
188 +                  EAMList%EAMParams(i)%eam_drho
189 +          end do
190            ! convert from eV to kcal / mol:
191            EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP
192  
193            ! precompute the pair potential and get it into kcal / mol:
194 <          EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP
194 >          EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP
195            do j = 2, EAMList%EAMParams(i)%eam_nr
196               EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j)
197               EAMList%EAMParams(i)%eam_phi_r(j) =  EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP
198            enddo
199         end do
200 +      
201  
202         do i = 1,  EAMList%currentAddition
203            number_r   = EAMList%EAMParams(i)%eam_nr
# Line 196 | Line 220 | contains
220                 EAMList%EAMParams(i)%eam_phi_r_pp, &
221                 0.0E0_DP, 0.0E0_DP, 'N')
222         enddo
199 –      
200 –       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
201 –       !! find the smallest rcut
202 –       do i = 2, EAMList%currentAddition
203 –          current_rcut_max = min(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
204 –       end do
223  
224 <       EAM_rcut = current_rcut_max
224 >
225 > !       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
226 >       !! find the smallest rcut for any eam atype
227 > !       do i = 2, EAMList%currentAddition
228 > !          current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
229 > !       end do
230 >
231 > !       EAM_rcut = current_rcut_max
232 > !       EAM_rcut_orig = current_rcut_max
233   !       do i = 1, EAMList%currentAddition
234   !          EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i
235   !       end do
210 –
211 –
236         !! Allocate arrays for force calculation
237            call allocateEAM(alloc_stat)
238            if (alloc_stat /= 0 ) then
# Line 224 | Line 248 | contains
248      integer, intent(out) :: status
249  
250      integer :: nlocal
251 < #ifdef MPI
251 > #ifdef IS_MPI
252      integer :: nrow
253      integer :: ncol
254   #endif
# Line 233 | Line 257 | contains
257  
258      nlocal = getNlocal()
259  
260 < #ifdef MPI
260 > #ifdef IS_MPI
261      nrow = getNrow(plan_row)
262      ncol = getNcol(plan_col)
263   #endif
# Line 250 | Line 274 | contains
274         status = -1
275         return
276      end if
277 +
278      if (allocated(dfrhodrho)) deallocate(dfrhodrho)
279      allocate(dfrhodrho(nlocal),stat=alloc_stat)
280      if (alloc_stat /= 0) then
281         status = -1
282         return
283      end if
284 +
285 +    if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho)
286 +    allocate(d2frhodrhodrho(nlocal),stat=alloc_stat)
287 +    if (alloc_stat /= 0) then
288 +       status = -1
289 +       return
290 +    end if
291      
292 < #ifdef MPI
292 > #ifdef IS_MPI
293  
294      if (allocated(frho_row)) deallocate(frho_row)
295      allocate(frho_row(nrow),stat=alloc_stat)
# Line 277 | Line 309 | contains
309         status = -1
310         return
311      end if
312 +    if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row)
313 +    allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat)
314 +    if (alloc_stat /= 0) then
315 +       status = -1
316 +       return
317 +    end if
318  
319 +
320   ! Now do column arrays
321  
322      if (allocated(frho_col)) deallocate(frho_col)
# Line 298 | Line 337 | contains
337         status = -1
338         return
339      end if
340 <
340 >    if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col)
341 >    allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat)
342 >    if (alloc_stat /= 0) then
343 >       status = -1
344 >       return
345 >    end if
346 >  
347   #endif
348  
349    end subroutine allocateEAM
350  
351 + !! C sets rcut to be the largest cutoff of any atype
352 + !! present in this simulation. Doesn't include all atypes
353 + !! sim knows about, just those in the simulation.
354 +  subroutine setCutoffEAM(rcut, status)
355 +    real(kind=dp) :: rcut
356 +    integer :: status
357 +    status = 0
358  
359 <  subroutine clean_EAM()
359 >    EAM_rcut = rcut
360  
361 < ! clean non-MPI first
361 >  end subroutine setCutoffEAM
362 >
363 >
364 >
365 >  subroutine clean_EAM()
366 >  
367 >   ! clean non-IS_MPI first
368      frho = 0.0_dp
369      rho  = 0.0_dp
370      dfrhodrho = 0.0_dp
371   ! clean MPI if needed
372 < #ifdef MPI
372 > #ifdef IS_MPI
373      frho_row = 0.0_dp
374      frho_col = 0.0_dp
375      rho_row  = 0.0_dp
# Line 326 | Line 384 | contains
384    subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat)
385      integer, intent(in)          :: eam_n_rho
386      integer, intent(in)          :: eam_n_r
387 <    type (EAMType), pointer      :: thisEAMType
387 >    type (EAMType)               :: thisEAMType
388      integer, optional   :: stat
389      integer             :: alloc_stat
390  
# Line 421 | Line 479 | contains
479      real( kind = dp) :: drho,d2rho
480      integer :: eam_err
481    
482 <    if (cleanme) call clean_EAM
483 <    cleanme = .false.
426 <
427 <    call  calc_eam_rho(r,rho_i_at_j,drho,d2rho,atom1)
482 >    integer :: myid_atom1
483 >    integer :: myid_atom2
484  
485 < #ifdef  MPI
486 <    rho_col(atom2) = rho_col(atom2) + rho_i_at_j
485 > ! check to see if we need to be cleaned at the start of a force loop
486 >      
487 >
488 >
489 >
490 > #ifdef IS_MPI
491 >    myid_atom1 = atid_Row(atom1)
492 >    myid_atom2 = atid_Col(atom2)
493   #else
494 <    rho(atom2) = rho(atom2) + rho_i_at_j
494 >    myid_atom1 = atid(atom1)
495 >    myid_atom2 = atid(atom2)
496   #endif
497  
498 <    call calc_eam_rho(r,rho_j_at_i,drho,d2rho,atom2)
498 >    if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
499  
500 < #ifdef  MPI
501 <    rho_row(atom1) = rho_row(atom1) + rho_j_at_i
500 >
501 >
502 >       call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
503 >            EAMList%EAMParams(myid_atom1)%eam_rvals, &
504 >            EAMList%EAMParams(myid_atom1)%eam_rho_r, &
505 >            EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, &
506 >            r, rho_i_at_j,drho,d2rho)
507 >
508 >
509 >      
510 > #ifdef  IS_MPI
511 >       rho_col(atom2) = rho_col(atom2) + rho_i_at_j
512   #else
513 <    rho(atom1) = rho(atom1) + rho_j_at_i
513 >       rho(atom2) = rho(atom2) + rho_i_at_j
514   #endif
515 + !       write(*,*) atom1,atom2,r,rho_i_at_j
516 +       endif
517 +
518 +       if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
519 +          call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, &
520 +               EAMList%EAMParams(myid_atom2)%eam_rvals, &
521 +               EAMList%EAMParams(myid_atom2)%eam_rho_r, &
522 +               EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
523 +               r, rho_j_at_i,drho,d2rho)
524 +
525 +
526 +      
527 +      
528 + #ifdef  IS_MPI
529 +          rho_row(atom1) = rho_row(atom1) + rho_j_at_i
530 + #else
531 +          rho(atom1) = rho(atom1) + rho_j_at_i
532 + #endif
533 +       endif
534 +
535 +
536    end subroutine calc_eam_prepair_rho
537  
538 <  !! Calculate the functional F(rho) for all atoms
539 <  subroutine calc_eam_prepair_Frho(nlocal,pot)
538 >
539 >
540 >
541 >  !! Calculate the functional F(rho) for all local atoms
542 >  subroutine calc_eam_preforce_Frho(nlocal,pot)
543      integer :: nlocal
544      real(kind=dp) :: pot
545      integer :: i,j
546 +    integer :: atom
547      real(kind=dp) :: U,U1,U2
548      integer :: atype1
549 <    ! reset clean forces to be true at top of calc rho.
550 <    cleanme = .true.
549 >    integer :: me
550 >    integer :: n_rho_points
551  
552 < !! Scatter the electron density in pre-pair
553 < #ifdef MPI
552 >  
553 >    cleanme = .true.
554 >    !! Scatter the electron density from  pre-pair calculation back to local atoms
555 > #ifdef IS_MPI
556      call scatter(rho_row,rho,plan_row,eam_err)
557      if (eam_err /= 0 ) then
558        write(errMsg,*) " Error scattering rho_row into rho"
# Line 465 | Line 565 | contains
565     endif
566   #endif
567  
468 –   do i = 1, nlocal
469 –      call calc_eam_frho(rho(i),u,u1,u2,atype1)
470 –      frho(i) = u
471 –      dfrhodrho(i) = u1
472 – !      d2frhodrhodrho(i) = u2
473 –      pot = pot + u
474 –   enddo
568  
569 < #ifdef MPI
570 <    !! communicate f(rho) and derivatives
569 > !! Calculate F(rho) and derivative
570 >    do atom = 1, nlocal
571 >       me = atid(atom)
572 >       n_rho_points = EAMList%EAMParams(me)%eam_nrho
573 >       !  Check to see that the density is not greater than the larges rho we have calculated
574 >       if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then
575 >          call eam_splint(n_rho_points, &
576 >               EAMList%EAMParams(me)%eam_rhovals, &
577 >               EAMList%EAMParams(me)%eam_f_rho, &
578 >               EAMList%EAMParams(me)%eam_f_rho_pp, &
579 >               rho(atom), & ! Actual Rho
580 >               u, u1, u2)
581 >       else
582 >          ! Calculate F(rho with the largest available rho value
583 >          call eam_splint(n_rho_points, &
584 >               EAMList%EAMParams(me)%eam_rhovals, &
585 >               EAMList%EAMParams(me)%eam_f_rho, &
586 >               EAMList%EAMParams(me)%eam_f_rho_pp, &
587 >               EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho
588 >               u,u1,u2)
589 >       end if
590 >
591 >
592 >       frho(atom) = u
593 >       dfrhodrho(atom) = u1
594 >       d2frhodrhodrho(atom) = u2
595 >       pot = pot + u
596 >
597 >    enddo
598 >
599 >  
600 >
601 > #ifdef IS_MPI
602 >    !! communicate f(rho) and derivatives back into row and column arrays
603      call gather(frho,frho_row,plan_row, eam_err)
604      if (eam_err /=  0) then
605         call handleError("cal_eam_forces()","MPI gather frho_row failure")
# Line 492 | Line 617 | contains
617         call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure")
618      endif
619  
620 +
621 +
622 +
623 +
624      if (nmflag) then
625         call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row)
626         call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col)
627      endif
628   #endif
629  
630 +  
631 +  end subroutine calc_eam_preforce_Frho
632  
502 –  end subroutine calc_eam_prepair_Frho
633  
634  
635  
636 <
637 <  subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
638 < !Arguments    
636 >  !! Does EAM pairwise Force calculation.  
637 >  subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
638 >    !Arguments    
639      integer, intent(in) ::  atom1, atom2
640      real( kind = dp ), intent(in) :: rij, r2
641      real( kind = dp ) :: pot
642      real( kind = dp ), dimension(3,getNlocal()) :: f
643      real( kind = dp ), intent(in), dimension(3) :: d
644      logical, intent(in) :: do_pot, do_stress
645 <
645 >    
646      real( kind = dp ) :: drdx,drdy,drdz
647 +    real( kind = dp ) :: d2
648      real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr
649      real( kind = dp ) :: rha,drha,d2rha, dpha
650      real( kind = dp ) :: rhb,drhb,d2rhb, dphb
# Line 524 | Line 655 | contains
655      real( kind = dp ) :: d2rhojdrdr
656      real( kind = dp ) :: Fx,Fy,Fz
657      real( kind = dp ) :: r,d2pha,phb,d2phb
658 +
659      integer :: id1,id2
660 <    integer  :: atype1,atype2
660 >    integer  :: mytype_atom1
661 >    integer  :: mytype_atom2
662  
530 –
663   !Local Variables
664      
665 +   ! write(*,*) "Frho: ", Frho(atom1)
666  
534 –    
667      phab = 0.0E0_DP
668      dvpdr = 0.0E0_DP
669      d2vpdrdr = 0.0E0_DP
538 –      
670  
671      if (rij .lt. EAM_rcut) then
672   #ifdef IS_MPI
673   !!!!! FIX ME
674 <       atype1 = atid_row(atom1)
674 >       mytype_atom1 = atid_row(atom1)
675   #else
676 <       atype1 = atid(atom1)
676 >       mytype_atom1 = atid(atom1)
677   #endif
678 <
678 >      
679         drdx = d(1)/rij
680         drdy = d(2)/rij
681         drdz = d(3)/rij
682        
683 <      
684 <       call calc_eam_rho(r, rha, drha, d2rha, atype1)
685 <       call calc_eam_phi(r, pha, dpha, d2pha, atype1)
686 <  !     rci = eam_rcut(eam_atype_map(atom1))
683 >
684 >       call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
685 >               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
686 >               EAMList%EAMParams(mytype_atom1)%eam_rho_r, &
687 >               EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, &
688 >               rij, rha,drha,d2rha)
689 >
690 >       !! Calculate Phi(r) for atom1.
691 >       call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
692 >               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
693 >               EAMList%EAMParams(mytype_atom1)%eam_phi_r, &
694 >               EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, &
695 >               rij, pha,dpha,d2pha)
696 >
697 >
698 > ! get cutoff for atom 1
699 >       rci = EAMList%EAMParams(mytype_atom1)%eam_rcut
700   #ifdef IS_MPI
701 <       atype2 = atid_col(atom2)
701 >       mytype_atom2 = atid_col(atom2)
702   #else
703 <       atype2 = atid(atom2)
703 >       mytype_atom2 = atid(atom2)
704   #endif
561 –      
562 –       call calc_eam_rho(r, rhb, drhb, d2rhb, atype2)
563 –       call calc_eam_phi(r, phb, dphb, d2phb, atype2)
564 –  !     rcj = eam_rcut(eam_atype_map(atype2))
705  
706 <       if (r.lt.rci) then
706 >       ! Calculate rho,drho and d2rho for atom1
707 >       call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
708 >               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
709 >               EAMList%EAMParams(mytype_atom2)%eam_rho_r, &
710 >               EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, &
711 >               rij, rhb,drhb,d2rhb)
712 >
713 >       !! Calculate Phi(r) for atom2.
714 >       call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
715 >               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
716 >               EAMList%EAMParams(mytype_atom2)%eam_phi_r, &
717 >               EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, &
718 >               rij, phb,dphb,d2phb)
719 >
720 >
721 > ! get type specific cutoff for atom 2
722 >       rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut
723 >
724 >
725 >
726 >       if (rij.lt.rci) then
727            phab = phab + 0.5E0_DP*(rhb/rha)*pha
728            dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + &
729                 pha*((drhb/rha) - (rhb*drha/rha/rha)))
# Line 574 | Line 734 | contains
734         endif
735        
736  
737 <       if (r.lt.rcj) then
737 >       if (rij.lt.rcj) then
738            phab = phab + 0.5E0_DP*(rha/rhb)*phb
739            dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + &
740                 phb*((drha/rhb) - (rha*drhb/rhb/rhb)))
# Line 591 | Line 751 | contains
751         d2rhojdrdr = d2rhb
752  
753  
754 < #ifdef MPI
754 > #ifdef IS_MPI
755         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
756              + dvpdr
757 <    
757 >
758   #else
759         dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
760              + dvpdr
761 <
761 >      ! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
762   #endif
763  
764         fx = dudr * drdx
# Line 606 | Line 766 | contains
766         fz = dudr * drdz
767  
768  
769 < #ifdef MPI
769 > #ifdef IS_MPI
770         if (do_pot) then
771            pot_Row(atom1) = pot_Row(atom1) + phab*0.5
772            pot_Col(atom2) = pot_Col(atom2) + phab*0.5
# Line 615 | Line 775 | contains
775         f_Row(1,atom1) = f_Row(1,atom1) + fx
776         f_Row(2,atom1) = f_Row(2,atom1) + fy
777         f_Row(3,atom1) = f_Row(3,atom1) + fz
778 <
778 >      
779         f_Col(1,atom2) = f_Col(1,atom2) - fx
780         f_Col(2,atom2) = f_Col(2,atom2) - fy
781         f_Col(3,atom2) = f_Col(3,atom2) - fz
782   #else
623 –       if(do_pot) pot = pot + phab
783  
784 +       if(do_pot) then
785 +          pot = pot + phab
786 +       end if
787 +
788         f(1,atom1) = f(1,atom1) + fx
789         f(2,atom1) = f(2,atom1) + fy
790         f(3,atom1) = f(3,atom1) + fz
791 <
791 >      
792         f(1,atom2) = f(1,atom2) - fx
793         f(2,atom2) = f(2,atom2) - fy
794         f(3,atom2) = f(3,atom2) - fz
795   #endif
796 +      
797 +       if (nmflag) then
798  
799 +          drhoidr = drha
800 +          drhojdr = drhb
801 +          d2rhoidrdr = d2rha
802 +          d2rhojdrdr = d2rhb
803  
804 + #ifdef IS_MPI
805 +          d2 = d2vpdrdr + &
806 +               d2rhoidrdr*dfrhodrho_col(atom2) + &
807 +               d2rhojdrdr*dfrhodrho_row(atom1) + &
808 +               drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + &
809 +               drhojdr*drhojdr*d2frhodrhodrho_row(atom1)
810 +              
811 + #else
812  
813 +          d2 = d2vpdrdr + &
814 +               d2rhoidrdr*dfrhodrho(atom2) + &
815 +               d2rhojdrdr*dfrhodrho(atom1) + &
816 +               drhoidr*drhoidr*d2frhodrhodrho(atom2) + &
817 +               drhojdr*drhojdr*d2frhodrhodrho(atom1)
818 + #endif
819 +       end if
820  
637 –       if (do_stress) then
821  
822 < #ifdef MPI
822 >      
823 >      
824 >       if (do_stress) then
825 >          
826 > #ifdef IS_MPI
827            id1 = tagRow(atom1)
828            id2 = tagColumn(atom2)
829   #else
830            id1 = atom1
831            id2 = atom2
832   #endif
833 <
833 >          
834            if (molMembershipList(id1) .ne. molMembershipList(id2)) then
835              
836 <             tau_Temp(1) = tau_Temp(1) + fx * d(1)
837 <             tau_Temp(2) = tau_Temp(2) + fx * d(2)
838 <             tau_Temp(3) = tau_Temp(3) + fx * d(3)
839 <             tau_Temp(4) = tau_Temp(4) + fy * d(1)
840 <             tau_Temp(5) = tau_Temp(5) + fy * d(2)
841 <             tau_Temp(6) = tau_Temp(6) + fy * d(3)
842 <             tau_Temp(7) = tau_Temp(7) + fz * d(1)
843 <             tau_Temp(8) = tau_Temp(8) + fz * d(2)
844 <             tau_Temp(9) = tau_Temp(9) + fz * d(3)
836 >
837 >
838 >
839 >             tau_Temp(1) = tau_Temp(1) - d(1) * fx
840 >             tau_Temp(2) = tau_Temp(2) - d(1) * fy
841 >             tau_Temp(3) = tau_Temp(3) - d(1) * fz
842 >             tau_Temp(4) = tau_Temp(4) - d(2) * fx
843 >             tau_Temp(5) = tau_Temp(5) - d(2) * fy
844 >             tau_Temp(6) = tau_Temp(6) - d(2) * fz
845 >             tau_Temp(7) = tau_Temp(7) - d(3) * fx
846 >             tau_Temp(8) = tau_Temp(8) - d(3) * fy
847 >             tau_Temp(9) = tau_Temp(9) - d(3) * fz
848 >
849               virial_Temp = virial_Temp + &
850                    (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
851  
852            endif
853 <       endif
663 <      
853 >       endif  
854      endif
855  
856 +    
857 +  end subroutine do_eam_pair
858  
667 – end subroutine calc_eam_pair
859  
669 – !!$subroutine calc_eam_rho(r, rho, drho, d2rho, atype)
670 – !!$
671 – !!$  !  include 'headers/sizes.h'
672 – !!$
673 – !!$
674 – !!$integer atype, etype, number_r
675 – !!$real( kind = DP )  :: r, rho, drho, d2rho
676 – !!$integer :: i
677 – !!$
678 – !!$
679 – !!$etype = eam_atype_map(atype)
680 – !!$
681 – !!$if (r.lt.eam_rcut(etype)) then
682 – !!$number_r = eam_nr(etype)
683 – !!$call eam_splint(etype, number_r, eam_rvals, eam_rho_r, &
684 – !!$   eam_rho_r_pp, r, rho, drho, d2rho)
685 – !!$else
686 – !!$rho = 0.0E0_DP
687 – !!$drho = 0.0E0_DP
688 – !!$d2rho = 0.0E0_DP
689 – !!$endif
690 – !!$
691 – !!$return
692 – !!$end subroutine calc_eam_rho
693 – !!$
694 – !!$subroutine calc_eam_frho(dens, u, u1, u2, atype)
695 – !!$
696 – !!$  ! include 'headers/sizes.h'
697 – !!$
698 – !!$integer atype, etype, number_rho
699 – !!$real( kind = DP ) :: dens, u, u1, u2
700 – !!$real( kind = DP ) :: rho_vals
701 – !!$
702 – !!$etype = eam_atype_map(atype)
703 – !!$number_rho = eam_nrho(etype)
704 – !!$if (dens.lt.eam_rhovals(number_rho, etype)) then
705 – !!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, &
706 – !!$   eam_f_rho_pp, dens, u, u1, u2)
707 – !!$else
708 – !!$rho_vals = eam_rhovals(number_rho,etype)
709 – !!$call eam_splint(etype, number_rho, eam_rhovals, eam_f_rho, &
710 – !!$   eam_f_rho_pp, rho_vals, u, u1, u2)
711 – !!$endif
712 – !!$
713 – !!$return
714 – !!$end subroutine calc_eam_frho
715 – !!$
716 – !!$subroutine calc_eam_phi(r, phi, dphi, d2phi, atype)
717 – !!$
718 – !!$
719 – !!$
720 – !!$
721 – !!$integer atype, etype, number_r
722 – !!$real( kind = DP ) :: r, phi, dphi, d2phi
723 – !!$
724 – !!$etype = eam_atype_map(atype)
725 – !!$
726 – !!$if (r.lt.eam_rcut(etype)) then
727 – !!$number_r = eam_nr(etype)
728 – !!$call eam_splint(etype, number_r, eam_rvals, eam_phi_r, &
729 – !!$   eam_phi_r_pp, r, phi, dphi, d2phi)
730 – !!$else
731 – !!$phi = 0.0E0_DP
732 – !!$dphi = 0.0E0_DP
733 – !!$d2phi = 0.0E0_DP
734 – !!$endif
735 – !!$
736 – !!$return
737 – !!$end subroutine calc_eam_phi
738 –
739 –
860    subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y)
861  
742 –
862      integer :: atype, nx, j
863      real( kind = DP ), dimension(:) :: xa
864      real( kind = DP ), dimension(:) :: ya
865      real( kind = DP ), dimension(:) :: yppa
866 <    real( kind = DP ) :: x, y, dy, d2y
866 >    real( kind = DP ) :: x, y
867 >    real( kind = DP ) :: dy, d2y
868      real( kind = DP ) :: del, h, a, b, c, d
869 +    integer :: pp_arraySize
870  
871 <
751 <
752 <
753 <    
871 >
872      ! this spline code assumes that the x points are equally spaced
873      ! do not attempt to use this code if they are not.
874      
875      
876      ! find the closest point with a value below our own:
877 <    j = FLOOR(dble(nx-1) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
877 >    j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
878  
879      ! check to make sure we're inside the spline range:
880      if ((j.gt.nx).or.(j.lt.1)) then
881 <       write(default_error,*) "EAM_splint: x is outside bounds of spline"
881 >       write(errMSG,*) "EAM_splint: x is outside bounds of spline"
882 >       call handleError(routineName,errMSG)
883      endif
884      ! check to make sure we haven't screwed up the calculation of j:
885      if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then
886         if (j.ne.nx) then
887 <        write(default_error,*) "EAM_splint: x is outside bounding range"
887 >        write(errMSG,*) "EAM_splint:",x," x is outside bounding range"
888 >       call handleError(routineName,errMSG)
889         endif
890      endif
891  
# Line 778 | Line 898 | end subroutine calc_eam_pair
898      d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP
899      
900      y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1)
901 <    
902 <    dy = (ya(j+1)-ya(j))/h &
903 <         - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
904 <         + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
905 <    
906 <    d2y = a*yppa(j) + b*yppa(j+1)
901 >  
902 >       dy = (ya(j+1)-ya(j))/h &
903 >            - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
904 >            + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
905 >  
906 >  
907 >       d2y = a*yppa(j) + b*yppa(j+1)
908 >  
909  
910    end subroutine eam_splint
911  
912 +
913    subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary)
914  
792 –  
915  
794 –
916      ! yp1 and ypn are the first derivatives of y at the two endpoints
917      ! if boundary is 'L' the lower derivative is used
918      ! if boundary is 'U' the upper derivative is used
# Line 805 | Line 926 | end subroutine calc_eam_pair
926      real( kind = DP ), dimension(:)        :: yppa
927      real( kind = DP ), dimension(size(xa)) :: u
928      real( kind = DP ) :: yp1,ypn,un,qn,sig,p
929 <    character boundary
929 >    character(len=*) :: boundary
930      
931 <    
931 >    ! make sure the sizes match
932 >    if ((nx /= size(xa)) .or. (nx /= size(ya))) then
933 >       call handleWarning("EAM_SPLINE","Array size mismatch")
934 >    end if
935 >
936      if ((boundary.eq.'l').or.(boundary.eq.'L').or. &
937           (boundary.eq.'b').or.(boundary.eq.'B')) then
938         yppa(1) = -0.5E0_DP

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