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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 882 by chuckv, Wed Dec 17 20:13:33 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 :: rho_tmp
70 >  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_col
71 >  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho_row
72   #endif
73  
74    type, private :: EAMTypeList
# Line 71 | Line 79 | module eam
79    end type EAMTypeList
80  
81  
82 <  type (eamTypeList) :: EAMList
82 >  type (eamTypeList), save :: EAMList
83  
84    !! standard eam stuff  
85  
86  
87    public :: init_EAM_FF
88 < !  public :: EAM_new_rcut
89 < !  public :: do_EAM_pair
88 >  public :: setCutoffEAM
89 >  public :: do_eam_pair
90    public :: newEAMtype
91 +  public :: calc_eam_prepair_rho
92 +  public :: calc_eam_preforce_Frho
93 +  public :: clean_EAM
94  
84 –  
85 –
95   contains
96  
97  
# Line 106 | Line 115 | contains
115      integer                                :: alloc_stat
116      integer                                :: current
117      integer,pointer                        :: Matchlist(:) => null()
118 +
119      status = 0
120  
121 +
122      !! Assume that atypes has already been set and get the total number of types in atypes
123      !! Also assume that every member of atypes is a EAM model.
124    
# Line 123 | Line 134 | contains
134      current = EAMList%currentAddition
135      
136  
137 <    !call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
137 >    call allocate_EAMType(eam_nrho,eam_nr,EAMList%EAMParams(current),stat=alloc_stat)
138      if (alloc_stat /= 0) then
139         status = -1
140         return
141      end if
142  
132 –
143      ! this is a possible bug, we assume a correspondence between the vector atypes and
144      ! EAMAtypes
145        
# Line 138 | Line 148 | contains
148      EAMList%EAMParams(current)%eam_nrho     = eam_nrho
149      EAMList%EAMParams(current)%eam_drho     = eam_drho
150      EAMList%EAMParams(current)%eam_nr       = eam_nr
151 +    EAMList%EAMParams(current)%eam_dr       = eam_dr
152      EAMList%EAMParams(current)%eam_rcut     = rcut
153      EAMList%EAMParams(current)%eam_Z_r      = eam_Z_r
154      EAMList%EAMParams(current)%eam_rho_r    = eam_rho_r
# Line 154 | Line 165 | contains
165      integer :: alloc_stat
166      integer :: number_r, number_rho
167  
168 +
169 +    status = 0
170 +    if (EAMList%currentAddition == 0) then
171 +       call handleError("init_EAM_FF","No members in EAMList")
172 +       status = -1
173 +       return
174 +    end if
175 +
176 +
177         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
178  
179 <          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
179 > ! Build array of r values
180  
181 +          do j = 1,EAMList%EAMParams(i)%eam_nr
182 +             EAMList%EAMParams(i)%eam_rvals(j) = &
183 +                  real(j-1,kind=dp)* &
184 +                  EAMList%EAMParams(i)%eam_dr
185 +              end do
186 + ! Build array of rho values
187 +          do j = 1,EAMList%EAMParams(i)%eam_nrho
188 +             EAMList%EAMParams(i)%eam_rhovals(j) = &
189 +                  real(j-1,kind=dp)* &
190 +                  EAMList%EAMParams(i)%eam_drho
191 +          end do
192            ! convert from eV to kcal / mol:
193            EAMList%EAMParams(i)%eam_F_rho = EAMList%EAMParams(i)%eam_F_rho * 23.06054E0_DP
194  
195            ! precompute the pair potential and get it into kcal / mol:
196 <          EAMList%EAMParams(i)%eam_phi_r = 0.0E0_DP
196 >          EAMList%EAMParams(i)%eam_phi_r(1) = 0.0E0_DP
197            do j = 2, EAMList%EAMParams(i)%eam_nr
198               EAMList%EAMParams(i)%eam_phi_r(j) = (EAMList%EAMParams(i)%eam_Z_r(j)**2)/EAMList%EAMParams(i)%eam_rvals(j)
199               EAMList%EAMParams(i)%eam_phi_r(j) =  EAMList%EAMParams(i)%eam_phi_r(j)*331.999296E0_DP
200            enddo
201         end do
202 +      
203  
204         do i = 1,  EAMList%currentAddition
205            number_r   = EAMList%EAMParams(i)%eam_nr
# Line 196 | Line 222 | contains
222                 EAMList%EAMParams(i)%eam_phi_r_pp, &
223                 0.0E0_DP, 0.0E0_DP, 'N')
224         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
225  
226 <       EAM_rcut = current_rcut_max
226 > !       current_rcut_max = EAMList%EAMParams(1)%eam_rcut
227 >       !! find the smallest rcut for any eam atype
228 > !       do i = 2, EAMList%currentAddition
229 > !          current_rcut_max =max(current_rcut_max,EAMList%EAMParams(i)%eam_rcut)
230 > !       end do
231 >
232 > !       EAM_rcut = current_rcut_max
233 > !       EAM_rcut_orig = current_rcut_max
234   !       do i = 1, EAMList%currentAddition
235   !          EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i
236   !       end do
210 –
211 –
237         !! Allocate arrays for force calculation
238 <          call allocateEAM(alloc_stat)
239 <          if (alloc_stat /= 0 ) then
240 <             status = -1
241 <             return
242 <          endif
243 <
238 >      
239 >       call allocateEAM(alloc_stat)
240 >       if (alloc_stat /= 0 ) then
241 >          write(*,*) "allocateEAM failed"
242 >          status = -1
243 >          return
244 >       endif
245 >    
246    end subroutine init_EAM_FF
247  
248   !! routine checks to see if array is allocated, deallocates array if allocated
# Line 224 | Line 251 | contains
251      integer, intent(out) :: status
252  
253      integer :: nlocal
254 < #ifdef MPI
254 > #ifdef IS_MPI
255      integer :: nrow
256      integer :: ncol
257   #endif
# Line 232 | Line 259 | contains
259  
260  
261      nlocal = getNlocal()
262 <
263 < #ifdef MPI
262 >    status = 0
263 > #ifdef IS_MPI
264      nrow = getNrow(plan_row)
265      ncol = getNcol(plan_col)
266   #endif
# Line 250 | Line 277 | contains
277         status = -1
278         return
279      end if
280 +
281      if (allocated(dfrhodrho)) deallocate(dfrhodrho)
282      allocate(dfrhodrho(nlocal),stat=alloc_stat)
283      if (alloc_stat /= 0) then
284         status = -1
285         return
286      end if
287 +
288 +    if (allocated(d2frhodrhodrho)) deallocate(d2frhodrhodrho)
289 +    allocate(d2frhodrhodrho(nlocal),stat=alloc_stat)
290 +    if (alloc_stat /= 0) then
291 +       status = -1
292 +       return
293 +    end if
294      
295 < #ifdef MPI
295 > #ifdef IS_MPI
296  
297 +    if (allocated(rho_tmp)) deallocate(rho_tmp)
298 +    allocate(rho_tmp(nlocal),stat=alloc_stat)
299 +    if (alloc_stat /= 0) then
300 +       status = -1
301 +       return
302 +    end if
303 +
304 +
305      if (allocated(frho_row)) deallocate(frho_row)
306      allocate(frho_row(nrow),stat=alloc_stat)
307      if (alloc_stat /= 0) then
# Line 277 | Line 320 | contains
320         status = -1
321         return
322      end if
323 +    if (allocated(d2frhodrhodrho_row)) deallocate(d2frhodrhodrho_row)
324 +    allocate(d2frhodrhodrho_row(nrow),stat=alloc_stat)
325 +    if (alloc_stat /= 0) then
326 +       status = -1
327 +       return
328 +    end if
329  
330 +
331   ! Now do column arrays
332  
333      if (allocated(frho_col)) deallocate(frho_col)
# Line 298 | Line 348 | contains
348         status = -1
349         return
350      end if
351 <
351 >    if (allocated(d2frhodrhodrho_col)) deallocate(d2frhodrhodrho_col)
352 >    allocate(d2frhodrhodrho_col(ncol),stat=alloc_stat)
353 >    if (alloc_stat /= 0) then
354 >       status = -1
355 >       return
356 >    end if
357 >  
358   #endif
359  
360    end subroutine allocateEAM
361 +
362 + !! C sets rcut to be the largest cutoff of any atype
363 + !! present in this simulation. Doesn't include all atypes
364 + !! sim knows about, just those in the simulation.
365 +  subroutine setCutoffEAM(rcut, status)
366 +    real(kind=dp) :: rcut
367 +    integer :: status
368 +    status = 0
369  
370 +    EAM_rcut = rcut
371  
372 <  subroutine clean_EAM()
372 >  end subroutine setCutoffEAM
373  
374 < ! clean non-MPI first
374 >
375 >
376 >  subroutine clean_EAM()
377 >  
378 >   ! clean non-IS_MPI first
379      frho = 0.0_dp
380      rho  = 0.0_dp
381      dfrhodrho = 0.0_dp
382   ! clean MPI if needed
383 < #ifdef MPI
383 > #ifdef IS_MPI
384      frho_row = 0.0_dp
385      frho_col = 0.0_dp
386      rho_row  = 0.0_dp
387      rho_col  = 0.0_dp
388 +    rho_tmp  = 0.0_dp
389      dfrhodrho_row = 0.0_dp
390      dfrhodrho_col = 0.0_dp
391   #endif
# Line 326 | Line 396 | contains
396    subroutine allocate_EAMType(eam_n_rho,eam_n_r,thisEAMType,stat)
397      integer, intent(in)          :: eam_n_rho
398      integer, intent(in)          :: eam_n_r
399 <    type (EAMType), pointer      :: thisEAMType
399 >    type (EAMType)               :: thisEAMType
400      integer, optional   :: stat
401      integer             :: alloc_stat
402  
# Line 421 | Line 491 | contains
491      real( kind = dp) :: drho,d2rho
492      integer :: eam_err
493    
494 <    if (cleanme) call clean_EAM
495 <    cleanme = .false.
494 >    integer :: myid_atom1
495 >    integer :: myid_atom2
496  
497 <    call  calc_eam_rho(r,rho_i_at_j,drho,d2rho,atom1)
497 > ! check to see if we need to be cleaned at the start of a force loop
498 >      
499  
500 < #ifdef  MPI
501 <    rho_col(atom2) = rho_col(atom2) + rho_i_at_j
500 >
501 >
502 > #ifdef IS_MPI
503 >    myid_atom1 = atid_Row(atom1)
504 >    myid_atom2 = atid_Col(atom2)
505   #else
506 <    rho(atom2) = rho(atom2) + rho_i_at_j
506 >    myid_atom1 = atid(atom1)
507 >    myid_atom2 = atid(atom2)
508   #endif
509  
510 <    call calc_eam_rho(r,rho_j_at_i,drho,d2rho,atom2)
510 >    if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
511  
512 < #ifdef  MPI
513 <    rho_row(atom1) = rho_row(atom1) + rho_j_at_i
512 >
513 >
514 >       call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
515 >            EAMList%EAMParams(myid_atom1)%eam_rvals, &
516 >            EAMList%EAMParams(myid_atom1)%eam_rho_r, &
517 >            EAMList%EAMParams(myid_atom1)%eam_rho_r_pp, &
518 >            r, rho_i_at_j,drho,d2rho)
519 >
520 >
521 >      
522 > #ifdef  IS_MPI
523 >       rho_col(atom2) = rho_col(atom2) + rho_i_at_j
524   #else
525 <    rho(atom1) = rho(atom1) + rho_j_at_i
525 >       rho(atom2) = rho(atom2) + rho_i_at_j
526   #endif
527 + !       write(*,*) atom1,atom2,r,rho_i_at_j
528 +       endif
529 +
530 +       if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
531 +          call eam_splint(EAMList%EAMParams(myid_atom2)%eam_nr, &
532 +               EAMList%EAMParams(myid_atom2)%eam_rvals, &
533 +               EAMList%EAMParams(myid_atom2)%eam_rho_r, &
534 +               EAMList%EAMParams(myid_atom2)%eam_rho_r_pp, &
535 +               r, rho_j_at_i,drho,d2rho)
536 +
537 +    
538 +      
539 +      
540 + #ifdef  IS_MPI
541 +          rho_row(atom1) = rho_row(atom1) + rho_j_at_i
542 + #else
543 +          rho(atom1) = rho(atom1) + rho_j_at_i
544 + #endif
545 +       endif
546 +
547 +
548 +
549 +
550 +
551 +
552    end subroutine calc_eam_prepair_rho
553  
554 <  !! Calculate the functional F(rho) for all atoms
555 <  subroutine calc_eam_prepair_Frho(nlocal,pot)
554 >
555 >
556 >
557 >  !! Calculate the functional F(rho) for all local atoms
558 >  subroutine calc_eam_preforce_Frho(nlocal,pot)
559      integer :: nlocal
560      real(kind=dp) :: pot
561      integer :: i,j
562 +    integer :: atom
563      real(kind=dp) :: U,U1,U2
564      integer :: atype1
565 <    ! reset clean forces to be true at top of calc rho.
566 <    cleanme = .true.
565 >    integer :: me
566 >    integer :: n_rho_points
567  
568 < !! Scatter the electron density in pre-pair
569 < #ifdef MPI
568 >  
569 >    cleanme = .true.
570 >    !! Scatter the electron density from  pre-pair calculation back to local atoms
571 > #ifdef IS_MPI
572      call scatter(rho_row,rho,plan_row,eam_err)
573      if (eam_err /= 0 ) then
574        write(errMsg,*) " Error scattering rho_row into rho"
575        call handleError(RoutineName,errMesg)
576     endif      
577 <    call scatter(rho_col,rho,plan_col,eam_err)
577 >    call scatter(rho_col,rho_tmp,plan_col,eam_err)
578      if (eam_err /= 0 ) then
579        write(errMsg,*) " Error scattering rho_col into rho"
580        call handleError(RoutineName,errMesg)
581     endif
582 +
583 +      rho(1:nlocal) = rho(1:nlocal) + rho_tmp(1:nlocal)
584   #endif
585  
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
586  
587 < #ifdef MPI
588 <    !! communicate f(rho) and derivatives
587 >
588 > !! Calculate F(rho) and derivative
589 >    do atom = 1, nlocal
590 >       me = atid(atom)
591 >       n_rho_points = EAMList%EAMParams(me)%eam_nrho
592 >       !  Check to see that the density is not greater than the larges rho we have calculated
593 >       if (rho(atom) < EAMList%EAMParams(me)%eam_rhovals(n_rho_points)) then
594 >          call eam_splint(n_rho_points, &
595 >               EAMList%EAMParams(me)%eam_rhovals, &
596 >               EAMList%EAMParams(me)%eam_f_rho, &
597 >               EAMList%EAMParams(me)%eam_f_rho_pp, &
598 >               rho(atom), & ! Actual Rho
599 >               u, u1, u2)
600 >       else
601 >          ! Calculate F(rho with the largest available rho value
602 >          call eam_splint(n_rho_points, &
603 >               EAMList%EAMParams(me)%eam_rhovals, &
604 >               EAMList%EAMParams(me)%eam_f_rho, &
605 >               EAMList%EAMParams(me)%eam_f_rho_pp, &
606 >               EAMList%EAMParams(me)%eam_rhovals(n_rho_points), & ! Largest rho
607 >               u,u1,u2)
608 >       end if
609 >
610 >
611 >       frho(atom) = u
612 >       dfrhodrho(atom) = u1
613 >       d2frhodrhodrho(atom) = u2
614 >       pot = pot + u
615 >
616 >    enddo
617 >
618 >  
619 >
620 > #ifdef IS_MPI
621 >    !! communicate f(rho) and derivatives back into row and column arrays
622      call gather(frho,frho_row,plan_row, eam_err)
623      if (eam_err /=  0) then
624         call handleError("cal_eam_forces()","MPI gather frho_row failure")
# Line 492 | Line 636 | contains
636         call handleError("cal_eam_forces()","MPI gather dfrhodrho_col failure")
637      endif
638  
639 +
640 +
641 +
642 +
643      if (nmflag) then
644         call gather(d2frhodrhodrho,d2frhodrhodrho_row,plan_row)
645         call gather(d2frhodrhodrho,d2frhodrhodrho_col,plan_col)
646      endif
647   #endif
648  
649 +  
650 +  end subroutine calc_eam_preforce_Frho
651  
502 –  end subroutine calc_eam_prepair_Frho
652  
653  
654  
655 <
656 <  subroutine calc_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
657 < !Arguments    
655 >  !! Does EAM pairwise Force calculation.  
656 >  subroutine do_eam_pair(atom1,atom2,d,rij,r2,pot,f,do_pot,do_stress)
657 >    !Arguments    
658      integer, intent(in) ::  atom1, atom2
659      real( kind = dp ), intent(in) :: rij, r2
660      real( kind = dp ) :: pot
661      real( kind = dp ), dimension(3,getNlocal()) :: f
662      real( kind = dp ), intent(in), dimension(3) :: d
663      logical, intent(in) :: do_pot, do_stress
664 <
664 >    
665      real( kind = dp ) :: drdx,drdy,drdz
666 +    real( kind = dp ) :: d2
667      real( kind = dp ) :: phab,pha,dvpdr,d2vpdrdr
668      real( kind = dp ) :: rha,drha,d2rha, dpha
669      real( kind = dp ) :: rhb,drhb,d2rhb, dphb
# Line 524 | Line 674 | contains
674      real( kind = dp ) :: d2rhojdrdr
675      real( kind = dp ) :: Fx,Fy,Fz
676      real( kind = dp ) :: r,d2pha,phb,d2phb
677 +
678      integer :: id1,id2
679 <    integer  :: atype1,atype2
679 >    integer  :: mytype_atom1
680 >    integer  :: mytype_atom2
681  
530 –
682   !Local Variables
683      
684 +   ! write(*,*) "Frho: ", Frho(atom1)
685  
534 –    
686      phab = 0.0E0_DP
687      dvpdr = 0.0E0_DP
688      d2vpdrdr = 0.0E0_DP
538 –      
689  
690      if (rij .lt. EAM_rcut) then
691   #ifdef IS_MPI
692   !!!!! FIX ME
693 <       atype1 = atid_row(atom1)
693 >       mytype_atom1 = atid_row(atom1)
694   #else
695 <       atype1 = atid(atom1)
695 >       mytype_atom1 = atid(atom1)
696   #endif
697 <
697 >      
698         drdx = d(1)/rij
699         drdy = d(2)/rij
700         drdz = d(3)/rij
701        
702 <      
703 <       call calc_eam_rho(r, rha, drha, d2rha, atype1)
704 <       call calc_eam_phi(r, pha, dpha, d2pha, atype1)
705 <  !     rci = eam_rcut(eam_atype_map(atom1))
702 >
703 >       call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
704 >               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
705 >               EAMList%EAMParams(mytype_atom1)%eam_rho_r, &
706 >               EAMList%EAMParams(mytype_atom1)%eam_rho_r_pp, &
707 >               rij, rha,drha,d2rha)
708 >
709 >       !! Calculate Phi(r) for atom1.
710 >       call eam_splint(EAMList%EAMParams(mytype_atom1)%eam_nr, &
711 >               EAMList%EAMParams(mytype_atom1)%eam_rvals, &
712 >               EAMList%EAMParams(mytype_atom1)%eam_phi_r, &
713 >               EAMList%EAMParams(mytype_atom1)%eam_phi_r_pp, &
714 >               rij, pha,dpha,d2pha)
715 >
716 >
717 > ! get cutoff for atom 1
718 >       rci = EAMList%EAMParams(mytype_atom1)%eam_rcut
719   #ifdef IS_MPI
720 <       atype2 = atid_col(atom2)
720 >       mytype_atom2 = atid_col(atom2)
721   #else
722 <       atype2 = atid(atom2)
722 >       mytype_atom2 = atid(atom2)
723   #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))
724  
725 <       if (r.lt.rci) then
725 >       ! Calculate rho,drho and d2rho for atom1
726 >       call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
727 >               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
728 >               EAMList%EAMParams(mytype_atom2)%eam_rho_r, &
729 >               EAMList%EAMParams(mytype_atom2)%eam_rho_r_pp, &
730 >               rij, rhb,drhb,d2rhb)
731 >
732 >       !! Calculate Phi(r) for atom2.
733 >       call eam_splint(EAMList%EAMParams(mytype_atom2)%eam_nr, &
734 >               EAMList%EAMParams(mytype_atom2)%eam_rvals, &
735 >               EAMList%EAMParams(mytype_atom2)%eam_phi_r, &
736 >               EAMList%EAMParams(mytype_atom2)%eam_phi_r_pp, &
737 >               rij, phb,dphb,d2phb)
738 >
739 >
740 > ! get type specific cutoff for atom 2
741 >       rcj = EAMList%EAMParams(mytype_atom1)%eam_rcut
742 >
743 >
744 >
745 >       if (rij.lt.rci) then
746            phab = phab + 0.5E0_DP*(rhb/rha)*pha
747            dvpdr = dvpdr + 0.5E0_DP*((rhb/rha)*dpha + &
748                 pha*((drhb/rha) - (rhb*drha/rha/rha)))
# Line 574 | Line 753 | contains
753         endif
754        
755  
756 <       if (r.lt.rcj) then
756 >       if (rij.lt.rcj) then
757            phab = phab + 0.5E0_DP*(rha/rhb)*phb
758            dvpdr = dvpdr + 0.5E0_DP*((rha/rhb)*dphb + &
759                 phb*((drha/rhb) - (rha*drhb/rhb/rhb)))
# Line 591 | Line 770 | contains
770         d2rhojdrdr = d2rhb
771  
772  
773 < #ifdef MPI
773 > #ifdef IS_MPI
774         dudr = drhojdr*dfrhodrho_row(atom1)+drhoidr*dfrhodrho_col(atom2) &
775              + dvpdr
776 <    
776 >
777   #else
778         dudr = drhojdr*dfrhodrho(atom1)+drhoidr*dfrhodrho(atom2) &
779              + dvpdr
780 <
780 >      ! write(*,*) "Atom1,Atom2, dfrhodrho(atom1) dfrhodrho(atom2): ", atom1,atom2,dfrhodrho(atom1),dfrhodrho(atom2)
781   #endif
782  
783         fx = dudr * drdx
# Line 606 | Line 785 | contains
785         fz = dudr * drdz
786  
787  
788 < #ifdef MPI
788 > #ifdef IS_MPI
789         if (do_pot) then
790            pot_Row(atom1) = pot_Row(atom1) + phab*0.5
791            pot_Col(atom2) = pot_Col(atom2) + phab*0.5
# Line 615 | Line 794 | contains
794         f_Row(1,atom1) = f_Row(1,atom1) + fx
795         f_Row(2,atom1) = f_Row(2,atom1) + fy
796         f_Row(3,atom1) = f_Row(3,atom1) + fz
797 <
797 >      
798         f_Col(1,atom2) = f_Col(1,atom2) - fx
799         f_Col(2,atom2) = f_Col(2,atom2) - fy
800         f_Col(3,atom2) = f_Col(3,atom2) - fz
801   #else
623 –       if(do_pot) pot = pot + phab
802  
803 +       if(do_pot) then
804 +          pot = pot + phab
805 +       end if
806 +
807         f(1,atom1) = f(1,atom1) + fx
808         f(2,atom1) = f(2,atom1) + fy
809         f(3,atom1) = f(3,atom1) + fz
810 <
810 >      
811         f(1,atom2) = f(1,atom2) - fx
812         f(2,atom2) = f(2,atom2) - fy
813         f(3,atom2) = f(3,atom2) - fz
814   #endif
815 +      
816 +       if (nmflag) then
817  
818 +          drhoidr = drha
819 +          drhojdr = drhb
820 +          d2rhoidrdr = d2rha
821 +          d2rhojdrdr = d2rhb
822  
823 + #ifdef IS_MPI
824 +          d2 = d2vpdrdr + &
825 +               d2rhoidrdr*dfrhodrho_col(atom2) + &
826 +               d2rhojdrdr*dfrhodrho_row(atom1) + &
827 +               drhoidr*drhoidr*d2frhodrhodrho_col(atom2) + &
828 +               drhojdr*drhojdr*d2frhodrhodrho_row(atom1)
829 +              
830 + #else
831  
832 +          d2 = d2vpdrdr + &
833 +               d2rhoidrdr*dfrhodrho(atom2) + &
834 +               d2rhojdrdr*dfrhodrho(atom1) + &
835 +               drhoidr*drhoidr*d2frhodrhodrho(atom2) + &
836 +               drhojdr*drhojdr*d2frhodrhodrho(atom1)
837 + #endif
838 +       end if
839  
637 –       if (do_stress) then
840  
841 < #ifdef MPI
841 >      
842 >      
843 >       if (do_stress) then
844 >          
845 > #ifdef IS_MPI
846            id1 = tagRow(atom1)
847            id2 = tagColumn(atom2)
848   #else
849            id1 = atom1
850            id2 = atom2
851   #endif
852 <
852 >          
853            if (molMembershipList(id1) .ne. molMembershipList(id2)) then
854 <            
855 <             tau_Temp(1) = tau_Temp(1) + fx * d(1)
856 <             tau_Temp(2) = tau_Temp(2) + fx * d(2)
857 <             tau_Temp(3) = tau_Temp(3) + fx * d(3)
858 <             tau_Temp(4) = tau_Temp(4) + fy * d(1)
859 <             tau_Temp(5) = tau_Temp(5) + fy * d(2)
860 <             tau_Temp(6) = tau_Temp(6) + fy * d(3)
861 <             tau_Temp(7) = tau_Temp(7) + fz * d(1)
862 <             tau_Temp(8) = tau_Temp(8) + fz * d(2)
863 <             tau_Temp(9) = tau_Temp(9) + fz * d(3)
854 >
855 >             tau_Temp(1) = tau_Temp(1) - d(1) * fx
856 >             tau_Temp(2) = tau_Temp(2) - d(1) * fy
857 >             tau_Temp(3) = tau_Temp(3) - d(1) * fz
858 >             tau_Temp(4) = tau_Temp(4) - d(2) * fx
859 >             tau_Temp(5) = tau_Temp(5) - d(2) * fy
860 >             tau_Temp(6) = tau_Temp(6) - d(2) * fz
861 >             tau_Temp(7) = tau_Temp(7) - d(3) * fx
862 >             tau_Temp(8) = tau_Temp(8) - d(3) * fy
863 >             tau_Temp(9) = tau_Temp(9) - d(3) * fz
864 >
865               virial_Temp = virial_Temp + &
866                    (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
867  
868            endif
869 <       endif
663 <      
869 >       endif  
870      endif
871  
872 +    
873 +  end subroutine do_eam_pair
874  
667 – end subroutine calc_eam_pair
875  
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 –
876    subroutine eam_splint(nx, xa, ya, yppa, x, y, dy, d2y)
877  
742 –
878      integer :: atype, nx, j
879      real( kind = DP ), dimension(:) :: xa
880      real( kind = DP ), dimension(:) :: ya
881      real( kind = DP ), dimension(:) :: yppa
882 <    real( kind = DP ) :: x, y, dy, d2y
882 >    real( kind = DP ) :: x, y
883 >    real( kind = DP ) :: dy, d2y
884      real( kind = DP ) :: del, h, a, b, c, d
885 +    integer :: pp_arraySize
886  
887 <
751 <
752 <
753 <    
887 >
888      ! this spline code assumes that the x points are equally spaced
889      ! do not attempt to use this code if they are not.
890      
891      
892      ! find the closest point with a value below our own:
893 <    j = FLOOR(dble(nx-1) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
893 >    j = FLOOR(real((nx-1),kind=dp) * (x - xa(1)) / (xa(nx) - xa(1))) + 1
894  
895      ! check to make sure we're inside the spline range:
896      if ((j.gt.nx).or.(j.lt.1)) then
897 <       write(default_error,*) "EAM_splint: x is outside bounds of spline"
897 >       write(errMSG,*) "EAM_splint: x is outside bounds of spline"
898 >       call handleError(routineName,errMSG)
899      endif
900      ! check to make sure we haven't screwed up the calculation of j:
901      if ((x.lt.xa(j)).or.(x.gt.xa(j+1))) then
902         if (j.ne.nx) then
903 <        write(default_error,*) "EAM_splint: x is outside bounding range"
903 >        write(errMSG,*) "EAM_splint:",x," x is outside bounding range"
904 >       call handleError(routineName,errMSG)
905         endif
906      endif
907  
# Line 778 | Line 914 | end subroutine calc_eam_pair
914      d = b*(b*b - 1.0E0_DP)*h*h/6.0E0_DP
915      
916      y = a*ya(j) + b*ya(j+1) + c*yppa(j) + d*yppa(j+1)
917 <    
918 <    dy = (ya(j+1)-ya(j))/h &
919 <         - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
920 <         + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
921 <    
922 <    d2y = a*yppa(j) + b*yppa(j+1)
917 >  
918 >       dy = (ya(j+1)-ya(j))/h &
919 >            - (3.0E0_DP*a*a - 1.0E0_DP)*h*yppa(j)/6.0E0_DP &
920 >            + (3.0E0_DP*b*b - 1.0E0_DP)*h*yppa(j+1)/6.0E0_DP
921 >  
922 >  
923 >       d2y = a*yppa(j) + b*yppa(j+1)
924 >  
925  
926    end subroutine eam_splint
927  
928 +
929    subroutine eam_spline(nx, xa, ya, yppa, yp1, ypn, boundary)
930  
792 –  
931  
794 –
932      ! yp1 and ypn are the first derivatives of y at the two endpoints
933      ! if boundary is 'L' the lower derivative is used
934      ! if boundary is 'U' the upper derivative is used
# Line 805 | Line 942 | end subroutine calc_eam_pair
942      real( kind = DP ), dimension(:)        :: yppa
943      real( kind = DP ), dimension(size(xa)) :: u
944      real( kind = DP ) :: yp1,ypn,un,qn,sig,p
945 <    character boundary
945 >    character(len=*) :: boundary
946      
947 <    
947 >    ! make sure the sizes match
948 >    if ((nx /= size(xa)) .or. (nx /= size(ya))) then
949 >       call handleWarning("EAM_SPLINE","Array size mismatch")
950 >    end if
951 >
952      if ((boundary.eq.'l').or.(boundary.eq.'L').or. &
953           (boundary.eq.'b').or.(boundary.eq.'B')) then
954         yppa(1) = -0.5E0_DP

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