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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 900 by chuckv, Tue Jan 6 18:54:57 2004 UTC vs.
Revision 1217 by gezelter, Tue Jun 1 21:45:22 2004 UTC

#	Line 4 | Line 4
4
5		!! @author Charles F. Vardeman II
6		!! @author Matthew Meineke
7	<	!! @version $Id: do_Forces.F90,v 1.45 2004-01-06 18:54:57 chuckv Exp $, $Date: 2004-01-06 18:54:57 $, $Name: not supported by cvs2svn $, $Revision: 1.45 $
7	>	!! @version $Id: do_Forces.F90,v 1.68 2004-06-01 21:45:22 gezelter Exp $, $Date: 2004-06-01 21:45:22 $, $Name: not supported by cvs2svn $, $Revision: 1.68 $
8
9		module do_Forces
10		use force_globals
11		use simulation
12		use definitions
13		use atype_module
14	+	use switcheroo
15		use neighborLists
16		use lj
17		use sticky_pair
18		use dipole_dipole
19	+	use charge_charge
20		use reaction_field
21		use gb_pair
22		use vector_class
#	Line 29 | Line 31 | module do_Forces
31
32		#define __FORTRAN90
33		#include "fForceField.h"
34	+	#include "fSwitchingFunction.h"
35
36	+	INTEGER, PARAMETER:: PREPAIR_LOOP = 1
37	+	INTEGER, PARAMETER:: PAIR_LOOP    = 2
38	+
39		logical, save :: haveRlist = .false.
40		logical, save :: haveNeighborList = .false.
41		logical, save :: havePolicies = .false.
#	Line 38 | Line 44 | module do_Forces
44		logical, save :: haveSaneForceField = .false.
45		logical, save :: FF_uses_LJ
46		logical, save :: FF_uses_sticky
47	+	logical, save :: FF_uses_charges
48		logical, save :: FF_uses_dipoles
49		logical, save :: FF_uses_RF
50		logical, save :: FF_uses_GB
51		logical, save :: FF_uses_EAM
52		logical, save :: SIM_uses_LJ
53		logical, save :: SIM_uses_sticky
54	+	logical, save :: SIM_uses_charges
55		logical, save :: SIM_uses_dipoles
56		logical, save :: SIM_uses_RF
57		logical, save :: SIM_uses_GB
#	Line 52 | Line 60 | module do_Forces
60		logical, save :: SIM_requires_prepair_calc
61		logical, save :: SIM_uses_directional_atoms
62		logical, save :: SIM_uses_PBC
63	+	logical, save :: SIM_uses_molecular_cutoffs
64
65		real(kind=dp), save :: rlist, rlistsq
66
#	Line 59 | Line 68 | module do_Forces
68		public :: do_force_loop
69		public :: setRlistDF
70
62	–
71		#ifdef PROFILE
72		public :: getforcetime
73		real, save :: forceTime = 0
#	Line 73 | Line 81 | module do_Forces
81		logical :: is_dp     = .false.
82		logical :: is_gb     = .false.
83		logical :: is_eam    = .false.
84	+	logical :: is_charge = .false.
85	+	real(kind=DP) :: charge = 0.0_DP
86		real(kind=DP) :: dipole_moment = 0.0_DP
87		end type Properties
88
#	Line 114 | Line 124 | contains
124		do i = 1, nAtypes
125		call getElementProperty(atypes, i, "is_LJ", thisProperty)
126		PropertyMap(i)%is_LJ = thisProperty
127	+
128	+	call getElementProperty(atypes, i, "is_Charge", thisProperty)
129	+	PropertyMap(i)%is_Charge = thisProperty
130	+
131	+	if (thisProperty) then
132	+	call getElementProperty(atypes, i, "charge", thisDPproperty)
133	+	PropertyMap(i)%charge = thisDPproperty
134	+	endif
135	+
136		call getElementProperty(atypes, i, "is_DP", thisProperty)
137		PropertyMap(i)%is_DP = thisProperty
138
#	Line 137 | Line 156 | contains
156		subroutine setSimVariables()
157		SIM_uses_LJ = SimUsesLJ()
158		SIM_uses_sticky = SimUsesSticky()
159	+	SIM_uses_charges = SimUsesCharges()
160		SIM_uses_dipoles = SimUsesDipoles()
161		SIM_uses_RF = SimUsesRF()
162		SIM_uses_GB = SimUsesGB()
#	Line 145 | Line 165 | contains
165		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
166		SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
167		SIM_uses_PBC = SimUsesPBC()
168	+	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
169
170		haveSIMvariables = .true.
171
#	Line 236 | Line 257 | contains
257
258		FF_uses_LJ = .false.
259		FF_uses_sticky = .false.
260	+	FF_uses_charges = .false.
261		FF_uses_dipoles = .false.
262		FF_uses_GB = .false.
263		FF_uses_EAM = .false.
264
265		call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
266		if (nMatches .gt. 0) FF_uses_LJ = .true.
267	<
267	>
268	>	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
269	>	if (nMatches .gt. 0) FF_uses_charges = .true.
270	>
271		call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
272		if (nMatches .gt. 0) FF_uses_dipoles = .true.
273
#	Line 337 | Line 362 | contains
362		endif
363		haveNeighborList = .true.
364		endif
365	+
366
367	+
368		end subroutine init_FF
369
370
371		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
372		!------------------------------------------------------------->
373	<	subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, &
374	<	error)
373	>	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
374	>	do_pot_c, do_stress_c, error)
375		!! Position array provided by C, dimensioned by getNlocal
376	<	real ( kind = dp ), dimension(3,nLocal) :: q
376	>	real ( kind = dp ), dimension(3, nLocal) :: q
377	>	!! molecular center-of-mass position array
378	>	real ( kind = dp ), dimension(3, nGroups) :: q_group
379		!! Rotation Matrix for each long range particle in simulation.
380	<	real( kind = dp), dimension(9,nLocal) :: A
380	>	real( kind = dp), dimension(9, nLocal) :: A
381		!! Unit vectors for dipoles (lab frame)
382		real( kind = dp ), dimension(3,nLocal) :: u_l
383		!! Force array provided by C, dimensioned by getNlocal
#	Line 362 | Line 391 | contains
391		logical ( kind = 2) :: do_pot_c, do_stress_c
392		logical :: do_pot
393		logical :: do_stress
394	+	logical :: in_switching_region
395		#ifdef IS_MPI
396		real( kind = DP ) :: pot_local
397	<	integer :: nrow
398	<	integer :: ncol
397	>	integer :: nAtomsInRow
398	>	integer :: nAtomsInCol
399		integer :: nprocs
400	+	integer :: nGroupsInRow
401	+	integer :: nGroupsInCol
402		#endif
403		integer :: natoms
404		logical :: update_nlist
405	<	integer :: i, j, jbeg, jend, jnab
405	>	integer :: i, j, jstart, jend, jnab
406	>	integer :: istart, iend
407	>	integer :: ia, jb, atom1, atom2
408		integer :: nlist
409	<	real( kind = DP ) ::  rijsq
410	<	real(kind=dp),dimension(3) :: d
409	>	real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
410	>	real( kind = DP ) :: sw, dswdr, swderiv, mf
411	>	real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
412		real(kind=dp) :: rfpot, mu_i, virial
413	<	integer :: me_i, me_j
413	>	integer :: me_i, me_j, n_in_i, n_in_j
414		logical :: is_dp_i
415		integer :: neighborListSize
416		integer :: listerror, error
417		integer :: localError
418		integer :: propPack_i, propPack_j
419	+	integer :: loopStart, loopEnd, loop
420
421		real(kind=dp) :: listSkin = 1.0
422	<
422	>
423		!! initialize local variables
424	<
424	>
425		#ifdef IS_MPI
426		pot_local = 0.0_dp
427	<	nrow   = getNrow(plan_row)
428	<	ncol   = getNcol(plan_col)
427	>	nAtomsInRow   = getNatomsInRow(plan_atom_row)
428	>	nAtomsInCol   = getNatomsInCol(plan_atom_col)
429	>	nGroupsInRow  = getNgroupsInRow(plan_group_row)
430	>	nGroupsInCol  = getNgroupsInCol(plan_group_col)
431		#else
432		natoms = nlocal
433		#endif
434	<
434	>
435		call doReadyCheck(localError)
436		if ( localError .ne. 0 ) then
437		call handleError("do_force_loop", "Not Initialized")
#	Line 401 | Line 439 | contains
439		return
440		end if
441		call zero_work_arrays()
442	<
442	>
443		do_pot = do_pot_c
444		do_stress = do_stress_c
445	<
445	>
446		! Gather all information needed by all force loops:
447
448		#ifdef IS_MPI
449	+
450	+	call gather(q, q_Row, plan_atom_row_3d)
451	+	call gather(q, q_Col, plan_atom_col_3d)
452
453	<	call gather(q,q_Row,plan_row3d)
454	<	call gather(q,q_Col,plan_col3d)
453	>	call gather(q_group, q_group_Row, plan_group_row_3d)
454	>	call gather(q_group, q_group_Col, plan_group_col_3d)
455
456		if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
457	<	call gather(u_l,u_l_Row,plan_row3d)
458	<	call gather(u_l,u_l_Col,plan_col3d)
457	>	call gather(u_l, u_l_Row, plan_atom_row_3d)
458	>	call gather(u_l, u_l_Col, plan_atom_col_3d)
459
460	<	call gather(A,A_Row,plan_row_rotation)
461	<	call gather(A,A_Col,plan_col_rotation)
460	>	call gather(A, A_Row, plan_atom_row_rotation)
461	>	call gather(A, A_Col, plan_atom_col_rotation)
462		endif
463
464		#endif
465	<
466	<	!! Begin force loop timing:
465	>
466	>	!! Begin force loop timing:
467		#ifdef PROFILE
468		call cpu_time(forceTimeInitial)
469		nloops = nloops + 1
470		#endif
471	<
471	>
472	>	loopEnd = PAIR_LOOP
473		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
474	<	!! See if we need to update neighbor lists
475	<	call checkNeighborList(nlocal, q, listSkin, update_nlist)
476	<	!! if_mpi_gather_stuff_for_prepair
477	<	!! do_prepair_loop_if_needed
478	<	!! if_mpi_scatter_stuff_from_prepair
479	<	!! if_mpi_gather_stuff_from_prepair_to_main_loop
480	<
481	<	!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>>
474	>	loopStart = PREPAIR_LOOP
475	>	else
476	>	loopStart = PAIR_LOOP
477	>	endif
478	>
479	>	do loop = loopStart, loopEnd
480	>
481	>	! See if we need to update neighbor lists
482	>	! (but only on the first time through):
483	>	if (loop .eq. loopStart) then
484		#ifdef IS_MPI
485	<
486	<	if (update_nlist) then
485	>	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
486	>	update_nlist)
487	>	#else
488	>	call checkNeighborList(nGroups, q_group, listSkin, &
489	>	update_nlist)
490	>	#endif
491	>	endif
492
493	<	!! save current configuration, construct neighbor list,
494	<	!! and calculate forces
495	<	call saveNeighborList(nlocal, q)
493	>	if (update_nlist) then
494	>	!! save current configuration and construct neighbor list
495	>	#ifdef IS_MPI
496	>	call saveNeighborList(nGroupsInRow, q_group_row)
497	>	#else
498	>	call saveNeighborList(nGroups, q_group)
499	>	#endif
500	>	neighborListSize = size(list)
501	>	nlist = 0
502	>	endif
503
504	<	neighborListSize = size(list)
505	<	nlist = 0
506	<
507	<	do i = 1, nrow
508	<	point(i) = nlist + 1
504	>	istart = 1
505	>	#ifdef IS_MPI
506	>	iend = nGroupsInRow
507	>	#else
508	>	iend = nGroups - 1
509	>	#endif
510	>	outer: do i = istart, iend
511	>
512	>	if (update_nlist) point(i) = nlist + 1
513
514	<	prepair_inner: do j = 1, ncol
515	<
516	<	if (skipThisPair(i,j)) cycle prepair_inner
517	<
518	<	call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
519	<
520	<	if (rijsq < rlistsq) then
521	<
522	<	nlist = nlist + 1
523	<
524	<	if (nlist > neighborListSize) then
525	<	call expandNeighborList(nlocal, listerror)
526	<	if (listerror /= 0) then
527	<	error = -1
528	<	write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
529	<	return
530	<	end if
531	<	neighborListSize = size(list)
532	<	endif
533	<
534	<	list(nlist) = j
535	<	call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local)
514	>	n_in_i = groupStartRow(i+1) - groupStartRow(i)
515	>
516	>	if (update_nlist) then
517	>	#ifdef IS_MPI
518	>	jstart = 1
519	>	jend = nGroupsInCol
520	>	#else
521	>	jstart = i+1
522	>	jend = nGroups
523	>	#endif
524	>	else
525	>	jstart = point(i)
526	>	jend = point(i+1) - 1
527	>	! make sure group i has neighbors
528	>	if (jstart .gt. jend) cycle outer
529	>	endif
530	>
531	>	do jnab = jstart, jend
532	>	if (update_nlist) then
533	>	j = jnab
534	>	else
535	>	j = list(jnab)
536		endif
477	–	enddo prepair_inner
478	–	enddo
537
538	<	point(nrow + 1) = nlist + 1
539	<
540	<	else  !! (of update_check)
483	<
484	<	! use the list to find the neighbors
485	<	do i = 1, nrow
486	<	JBEG = POINT(i)
487	<	JEND = POINT(i+1) - 1
488	<	! check thiat molecule i has neighbors
489	<	if (jbeg .le. jend) then
490	<
491	<	do jnab = jbeg, jend
492	<	j = list(jnab)
493	<
494	<	call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
495	<	call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
496	<	u_l, A, f, t, pot_local)
497	<
498	<	enddo
499	<	endif
500	<	enddo
501	<	endif
502	<
538	>	#ifdef IS_MPI
539	>	call get_interatomic_vector(q_group_Row(:,i), &
540	>	q_group_Col(:,j), d_grp, rgrpsq)
541		#else
542	<
543	<	if (update_nlist) then
544	<
507	<	! save current configuration, contruct neighbor list,
508	<	! and calculate forces
509	<	call saveNeighborList(natoms, q)
510	<
511	<	neighborListSize = size(list)
512	<
513	<	nlist = 0
542	>	call get_interatomic_vector(q_group(:,i), &
543	>	q_group(:,j), d_grp, rgrpsq)
544	>	#endif
545
546	<	do i = 1, natoms-1
547	<	point(i) = nlist + 1
548	<
549	<	prepair_inner: do j = i+1, natoms
550	<
551	<	if (skipThisPair(i,j))  cycle prepair_inner
552	<
553	<	call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
554	<
555	<
556	<	if (rijsq < rlistsq) then
557	<
558	<
559	<	nlist = nlist + 1
560	<
561	<	if (nlist > neighborListSize) then
562	<	call expandNeighborList(natoms, listerror)
563	<	if (listerror /= 0) then
564	<	error = -1
534	<	write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
535	<	return
536	<	end if
537	<	neighborListSize = size(list)
546	>	if (rgrpsq < rlistsq) then
547	>	if (update_nlist) then
548	>	nlist = nlist + 1
549	>
550	>	if (nlist > neighborListSize) then
551	>	#ifdef IS_MPI
552	>	call expandNeighborList(nGroupsInRow, listerror)
553	>	#else
554	>	call expandNeighborList(nGroups, listerror)
555	>	#endif
556	>	if (listerror /= 0) then
557	>	error = -1
558	>	write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
559	>	return
560	>	end if
561	>	neighborListSize = size(list)
562	>	endif
563	>
564	>	list(nlist) = j
565		endif
566
567	<	list(nlist) = j
567	>	if (loop .eq. PAIR_LOOP) then
568	>	vij = 0.0d0
569	>	fij(1:3) = 0.0d0
570	>	endif
571
572	<	call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
573	<	u_l, A, f, t, pot)
572	>	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
573	>	in_switching_region)
574
575	<	endif
576	<	enddo prepair_inner
577	<	enddo
578	<
579	<	point(natoms) = nlist + 1
580	<
581	<	else !! (update)
582	<
583	<	! use the list to find the neighbors
584	<	do i = 1, natoms-1
585	<	JBEG = POINT(i)
556	<	JEND = POINT(i+1) - 1
557	<	! check thiat molecule i has neighbors
558	<	if (jbeg .le. jend) then
559	<
560	<	do jnab = jbeg, jend
561	<	j = list(jnab)
562	<
563	<	call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
564	<	call do_prepair(i, j, rijsq, d, do_pot, do_stress, &
565	<	u_l, A, f, t, pot)
566	<
567	<	enddo
568	<	endif
569	<	enddo
570	<	endif
571	<	#endif
572	<	!! Do rest of preforce calculations
573	<	!! do necessary preforce calculations
574	<	call do_preforce(nlocal,pot)
575	<	! we have already updated the neighbor list set it to false...
576	<	update_nlist = .false.
577	<	else
578	<	!! See if we need to update neighbor lists for non pre-pair
579	<	call checkNeighborList(nlocal, q, listSkin, update_nlist)
580	<	endif
581	<
582	<
583	<
584	<
585	<
586	<	!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>>
575	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
576	>
577	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
578	>
579	>	atom1 = groupListRow(ia)
580	>
581	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
582	>
583	>	atom2 = groupListCol(jb)
584	>
585	>	if (skipThisPair(atom1, atom2)) cycle inner
586
587	<
588	<
589	<
590	<
587	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
588	>	d_atm(1:3) = d_grp(1:3)
589	>	ratmsq = rgrpsq
590	>	else
591		#ifdef IS_MPI
592	<
593	<	if (update_nlist) then
594	<	!! save current configuration, construct neighbor list,
595	<	!! and calculate forces
596	<	call saveNeighborList(nlocal, q)
597	<
598	<	neighborListSize = size(list)
600	<	nlist = 0
601	<
602	<	do i = 1, nrow
592	>	call get_interatomic_vector(q_Row(:,atom1), &
593	>	q_Col(:,atom2), d_atm, ratmsq)
594	>	#else
595	>	call get_interatomic_vector(q(:,atom1), &
596	>	q(:,atom2), d_atm, ratmsq)
597	>	#endif
598	>	endif
599
600	<	point(i) = nlist + 1
601	<
602	<	inner: do j = 1, ncol
603	<
604	<	if (skipThisPair(i,j)) cycle inner
609	<
610	<	call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
611	<
612	<	if (rijsq < rlistsq) then
613	<
614	<	nlist = nlist + 1
615	<
616	<	if (nlist > neighborListSize) then
617	<	call expandNeighborList(nlocal, listerror)
618	<	if (listerror /= 0) then
619	<	error = -1
620	<	write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
621	<	return
622	<	end if
623	<	neighborListSize = size(list)
624	<	endif
625	<
626	<	list(nlist) = j
627	<
628	<	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
629	<	u_l, A, f, t, pot_local)
630	<
631	<	endif
632	<	enddo inner
633	<	enddo
634	<
635	<	point(nrow + 1) = nlist + 1
636	<
637	<	else  !! (of update_check)
638	<
639	<	! use the list to find the neighbors
640	<	do i = 1, nrow
641	<	JBEG = POINT(i)
642	<	JEND = POINT(i+1) - 1
643	<	! check thiat molecule i has neighbors
644	<	if (jbeg .le. jend) then
645	<
646	<	do jnab = jbeg, jend
647	<	j = list(jnab)
648	<
649	<	call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
650	<	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
651	<	u_l, A, f, t, pot_local)
652	<
653	<	enddo
654	<	endif
655	<	enddo
656	<	endif
657	<
600	>	if (loop .eq. PREPAIR_LOOP) then
601	>	#ifdef IS_MPI
602	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
603	>	rgrpsq, d_grp, do_pot, do_stress, &
604	>	u_l, A, f, t, pot_local)
605		#else
606	<
607	<	if (update_nlist) then
606	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
607	>	rgrpsq, d_grp, do_pot, do_stress, &
608	>	u_l, A, f, t, pot)
609	>	#endif
610	>	else
611	>	#ifdef IS_MPI
612	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
613	>	do_pot, &
614	>	u_l, A, f, t, pot_local, vpair, fpair)
615	>	#else
616	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
617	>	do_pot,  &
618	>	u_l, A, f, t, pot, vpair, fpair)
619	>	#endif
620
621	<	! save current configuration, contruct neighbor list,
622	<	! and calculate forces
623	<	call saveNeighborList(natoms, q)
624	<
625	<	neighborListSize = size(list)
667	<
668	<	nlist = 0
669	<
670	<	do i = 1, natoms-1
671	<	point(i) = nlist + 1
672	<
673	<	inner: do j = i+1, natoms
674	<
675	<	if (skipThisPair(i,j))  cycle inner
676	<
677	<	call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
678	<
679	<
680	<	if (rijsq < rlistsq) then
621	>	vij = vij + vpair
622	>	fij(1:3) = fij(1:3) + fpair(1:3)
623	>	endif
624	>	enddo inner
625	>	enddo
626
627	<	nlist = nlist + 1
628	<
629	<	if (nlist > neighborListSize) then
630	<	call expandNeighborList(natoms, listerror)
631	<	if (listerror /= 0) then
632	<	error = -1
633	<	write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
634	<	return
635	<	end if
636	<	neighborListSize = size(list)
627	>	if (loop .eq. PAIR_LOOP) then
628	>	if (in_switching_region) then
629	>	swderiv = vij*dswdr/rgrp
630	>	fij(1) = fij(1) + swderiv*d_grp(1)
631	>	fij(2) = fij(2) + swderiv*d_grp(2)
632	>	fij(3) = fij(3) + swderiv*d_grp(3)
633	>
634	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
635	>	atom1=groupListRow(ia)
636	>	mf = mfactRow(atom1)
637	>	#ifdef IS_MPI
638	>	f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
639	>	f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
640	>	f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
641	>	#else
642	>	f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
643	>	f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
644	>	f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
645	>	#endif
646	>	enddo
647	>
648	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
649	>	atom2=groupListCol(jb)
650	>	mf = mfactCol(atom2)
651	>	#ifdef IS_MPI
652	>	f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
653	>	f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
654	>	f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
655	>	#else
656	>	f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
657	>	f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
658	>	f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
659	>	#endif
660	>	enddo
661	>	endif
662	>
663	>	if (do_stress) call add_stress_tensor(d_grp, fij)
664		endif
665	<
666	<	list(nlist) = j
667	<
696	<	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
697	<	u_l, A, f, t, pot)
698	<
699	<	endif
700	<	enddo inner
701	<	enddo
665	>	end if
666	>	enddo
667	>	enddo outer
668
669	<	point(natoms) = nlist + 1
670	<
671	<	else !! (update)
672	<
673	<	! use the list to find the neighbors
674	<	do i = 1, natoms-1
675	<	JBEG = POINT(i)
676	<	JEND = POINT(i+1) - 1
677	<	! check thiat molecule i has neighbors
678	<	if (jbeg .le. jend) then
679	<
714	<	do jnab = jbeg, jend
715	<	j = list(jnab)
716	<
717	<	call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
718	<	call do_pair(i, j, rijsq, d, do_pot, do_stress, &
719	<	u_l, A, f, t, pot)
720	<
721	<	enddo
669	>	if (update_nlist) then
670	>	#ifdef IS_MPI
671	>	point(nGroupsInRow + 1) = nlist + 1
672	>	#else
673	>	point(nGroups) = nlist + 1
674	>	#endif
675	>	if (loop .eq. PREPAIR_LOOP) then
676	>	! we just did the neighbor list update on the first
677	>	! pass, so we don't need to do it
678	>	! again on the second pass
679	>	update_nlist = .false.
680		endif
681	<	enddo
682	<	endif
681	>	endif
682	>
683	>	if (loop .eq. PREPAIR_LOOP) then
684	>	call do_preforce(nlocal, pot)
685	>	endif
686	>
687	>	enddo
688
689	<	#endif
727	<
728	<	! phew, done with main loop.
729	<
730	<	!! Do timing
689	>	!! Do timing
690		#ifdef PROFILE
691		call cpu_time(forceTimeFinal)
692		forceTime = forceTime + forceTimeFinal - forceTimeInitial
693	<	#endif
694	<
736	<
693	>	#endif
694	>
695		#ifdef IS_MPI
696		!!distribute forces
697	<
697	>
698		f_temp = 0.0_dp
699	<	call scatter(f_Row,f_temp,plan_row3d)
699	>	call scatter(f_Row,f_temp,plan_atom_row_3d)
700		do i = 1,nlocal
701		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
702		end do
703	<
703	>
704		f_temp = 0.0_dp
705	<	call scatter(f_Col,f_temp,plan_col3d)
705	>	call scatter(f_Col,f_temp,plan_atom_col_3d)
706		do i = 1,nlocal
707		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
708		end do
709
710		if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
711		t_temp = 0.0_dp
712	<	call scatter(t_Row,t_temp,plan_row3d)
712	>	call scatter(t_Row,t_temp,plan_atom_row_3d)
713		do i = 1,nlocal
714		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
715		end do
716		t_temp = 0.0_dp
717	<	call scatter(t_Col,t_temp,plan_col3d)
717	>	call scatter(t_Col,t_temp,plan_atom_col_3d)
718
719		do i = 1,nlocal
720		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
#	Line 765 | Line 723 | contains
723
724		if (do_pot) then
725		! scatter/gather pot_row into the members of my column
726	<	call scatter(pot_Row, pot_Temp, plan_row)
727	<
726	>	call scatter(pot_Row, pot_Temp, plan_atom_row)
727	>
728		! scatter/gather pot_local into all other procs
729		! add resultant to get total pot
730		do i = 1, nlocal
#	Line 774 | Line 732 | contains
732		enddo
733
734		pot_Temp = 0.0_DP
735	<
736	<	call scatter(pot_Col, pot_Temp, plan_col)
735	>
736	>	call scatter(pot_Col, pot_Temp, plan_atom_col)
737		do i = 1, nlocal
738		pot_local = pot_local + pot_Temp(i)
739		enddo
740	<
741	<	endif
740	>
741	>	endif
742		#endif
743	<
743	>
744		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
745
746		if (FF_uses_RF .and. SIM_uses_RF) then
747
748		#ifdef IS_MPI
749	<	call scatter(rf_Row,rf,plan_row3d)
750	<	call scatter(rf_Col,rf_Temp,plan_col3d)
749	>	call scatter(rf_Row,rf,plan_atom_row_3d)
750	>	call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
751		do i = 1,nlocal
752		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
753		end do
754		#endif
755
756		do i = 1, nLocal
757	<
757	>
758		rfpot = 0.0_DP
759		#ifdef IS_MPI
760		me_i = atid_row(i)
761		#else
762		me_i = atid(i)
763		#endif
764	<
764	>
765		if (PropertyMap(me_i)%is_DP) then
766	<
766	>
767		mu_i = PropertyMap(me_i)%dipole_moment
768	<
768	>
769		!! The reaction field needs to include a self contribution
770		!! to the field:
771		call accumulate_self_rf(i, mu_i, u_l)
#	Line 824 | Line 782 | contains
782		enddo
783		endif
784		endif
785	<
786	<
785	>
786	>
787		#ifdef IS_MPI
788	<
788	>
789		if (do_pot) then
790		pot = pot + pot_local
791		!! we assume the c code will do the allreduce to get the total potential
792		!! we could do it right here if we needed to...
793		endif
794	<
794	>
795		if (do_stress) then
796	<	call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
796	>	call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
797		mpi_comm_world,mpi_err)
798		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
799		mpi_comm_world,mpi_err)
800		endif
801	<
801	>
802		#else
803	<
803	>
804		if (do_stress) then
805		tau = tau_Temp
806		virial = virial_Temp
807		endif
808
809		#endif
810	<
853	<
854	<
810	>
811		end subroutine do_force_loop
812	<
813	<	subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
814	<
815	<	real( kind = dp ) :: pot
812	>
813	>	subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
814	>	u_l, A, f, t, pot, vpair, fpair)
815	>
816	>	real( kind = dp ) :: pot, vpair, sw
817	>	real( kind = dp ), dimension(3) :: fpair
818	>	real( kind = dp ), dimension(nLocal)   :: mfact
819		real( kind = dp ), dimension(3,nLocal) :: u_l
820	<	real (kind=dp), dimension(9,nLocal) :: A
821	<	real (kind=dp), dimension(3,nLocal) :: f
822	<	real (kind=dp), dimension(3,nLocal) :: t
820	>	real( kind = dp ), dimension(9,nLocal) :: A
821	>	real( kind = dp ), dimension(3,nLocal) :: f
822	>	real( kind = dp ), dimension(3,nLocal) :: t
823
824	<	logical, intent(inout) :: do_pot, do_stress
824	>	logical, intent(inout) :: do_pot
825		integer, intent(in) :: i, j
826	<	real ( kind = dp ), intent(inout)    :: rijsq
826	>	real ( kind = dp ), intent(inout) :: rijsq
827		real ( kind = dp )                :: r
828		real ( kind = dp ), intent(inout) :: d(3)
870	–	logical :: is_LJ_i, is_LJ_j
871	–	logical :: is_DP_i, is_DP_j
872	–	logical :: is_GB_i, is_GB_j
873	–	logical :: is_EAM_i,is_EAM_j
874	–	logical :: is_Sticky_i, is_Sticky_j
829		integer :: me_i, me_j
830	<	integer :: propPack_i
877	<	integer :: propPack_j
830	>
831		r = sqrt(rijsq)
832	+	vpair = 0.0d0
833	+	fpair(1:3) = 0.0d0
834
835		#ifdef IS_MPI
881	–	if (tagRow(i) .eq. tagColumn(j)) then
882	–	write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
883	–	endif
884	–
836		me_i = atid_row(i)
837		me_j = atid_col(j)
887	–
838		#else
889	–
839		me_i = atid(i)
840		me_j = atid(j)
892	–
841		#endif
842
843		if (FF_uses_LJ .and. SIM_uses_LJ) then
844	<
845	<	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) &
846	<	call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
847	<
844	>
845	>	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
846	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
847	>	endif
848	>
849		endif
850	<
850	>
851	>	if (FF_uses_charges .and. SIM_uses_charges) then
852	>
853	>	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
854	>	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
855	>	endif
856	>
857	>	endif
858	>
859		if (FF_uses_dipoles .and. SIM_uses_dipoles) then
860
861		if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
862	<	call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
863	<	do_pot, do_stress)
862	>	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
863	>	do_pot)
864		if (FF_uses_RF .and. SIM_uses_RF) then
865	<	call accumulate_rf(i, j, r, u_l)
866	<	call rf_correct_forces(i, j, d, r, u_l, f, do_stress)
867	<	endif
911	<
865	>	call accumulate_rf(i, j, r, u_l, sw)
866	>	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
867	>	endif
868		endif
869	+
870		endif
871
872		if (FF_uses_Sticky .and. SIM_uses_sticky) then
873
874		if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
875	<	call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, &
876	<	do_pot, do_stress)
875	>	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
876	>	do_pot)
877		endif
878	+
879		endif
880
881
882		if (FF_uses_GB .and. SIM_uses_GB) then
883
884		if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
885	<	call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, &
886	<	do_pot, do_stress)
885	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
886	>	do_pot)
887		endif
888
889		endif
890	<
891	<
892	<
893	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
894	<
895	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
896	<	call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
897	<	endif
898	<
899	<	endif
942	<
890	>
891	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
892	>
893	>	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
894	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
895	>	do_pot)
896	>	endif
897	>
898	>	endif
899	>
900		end subroutine do_pair
901
902	+	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
903	+	do_pot, do_stress, u_l, A, f, t, pot)
904
905	<
947	<	subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
948	<	real( kind = dp ) :: pot
905	>	real( kind = dp ) :: pot, sw
906		real( kind = dp ), dimension(3,nLocal) :: u_l
907		real (kind=dp), dimension(9,nLocal) :: A
908		real (kind=dp), dimension(3,nLocal) :: f
#	Line 953 | Line 910 | contains
910
911		logical, intent(inout) :: do_pot, do_stress
912		integer, intent(in) :: i, j
913	<	real ( kind = dp ), intent(inout)    :: rijsq
914	<	real ( kind = dp )                :: r
915	<	real ( kind = dp ), intent(inout) :: d(3)
913	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
914	>	real ( kind = dp )                :: r, rc
915	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
916
917		logical :: is_EAM_i, is_EAM_j
918
919		integer :: me_i, me_j
920
964	–	r = sqrt(rijsq)
965	–
921
922	<	#ifdef IS_MPI
923	<	if (tagRow(i) .eq. tagColumn(j)) then
924	<	write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
925	<	endif
922	>	r = sqrt(rijsq)
923	>	if (SIM_uses_molecular_cutoffs) then
924	>	rc = sqrt(rcijsq)
925	>	else
926	>	rc = r
927	>	endif
928
929	+
930	+	#ifdef IS_MPI
931		me_i = atid_row(i)
932	<	me_j = atid_col(j)
933	<
975	<	#else
976	<
932	>	me_j = atid_col(j)
933	>	#else
934		me_i = atid(i)
935	<	me_j = atid(j)
979	<
935	>	me_j = atid(j)
936		#endif
937	<
937	>
938		if (FF_uses_EAM .and. SIM_uses_EAM) then
939	<
939	>
940		if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
941		call calc_EAM_prepair_rho(i, j, d, r, rijsq )
942	<
942	>
943		endif
944
945		end subroutine do_prepair
990	–
991	–
992	–
993	–
994	–	subroutine do_preforce(nlocal,pot)
995	–	integer :: nlocal
996	–	real( kind = dp ) :: pot
997	–
998	–	if (FF_uses_EAM .and. SIM_uses_EAM) then
999	–	call calc_EAM_preforce_Frho(nlocal,pot)
1000	–	endif
1001	–
1002	–
1003	–	end subroutine do_preforce
1004	–
1005	–
1006	–	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1007	–
1008	–	real (kind = dp), dimension(3) :: q_i
1009	–	real (kind = dp), dimension(3) :: q_j
1010	–	real ( kind = dp ), intent(out) :: r_sq
1011	–	real( kind = dp ) :: d(3), scaled(3)
1012	–	integer i
1013	–
1014	–	d(1:3) = q_j(1:3) - q_i(1:3)
1015	–
1016	–	! Wrap back into periodic box if necessary
1017	–	if ( SIM_uses_PBC ) then
1018	–
1019	–	if( .not.boxIsOrthorhombic ) then
1020	–	! calc the scaled coordinates.
1021	–
1022	–	scaled = matmul(HmatInv, d)
1023	–
1024	–	! wrap the scaled coordinates
1025	–
1026	–	scaled = scaled  - anint(scaled)
1027	–
1028	–
1029	–	! calc the wrapped real coordinates from the wrapped scaled
1030	–	! coordinates
1031	–
1032	–	d = matmul(Hmat,scaled)
1033	–
1034	–	else
1035	–	! calc the scaled coordinates.
1036	–
1037	–	do i = 1, 3
1038	–	scaled(i) = d(i) * HmatInv(i,i)
1039	–
1040	–	! wrap the scaled coordinates
1041	–
1042	–	scaled(i) = scaled(i) - anint(scaled(i))
1043	–
1044	–	! calc the wrapped real coordinates from the wrapped scaled
1045	–	! coordinates
1046	–
1047	–	d(i) = scaled(i)*Hmat(i,i)
1048	–	enddo
1049	–	endif
1050	–
1051	–	endif
1052	–
1053	–	r_sq = dot_product(d,d)
1054	–
1055	–	end subroutine get_interatomic_vector
1056	–
1057	–	subroutine zero_work_arrays()
1058	–
1059	–	#ifdef IS_MPI
1060	–
1061	–	q_Row = 0.0_dp
1062	–	q_Col = 0.0_dp
1063	–
1064	–	u_l_Row = 0.0_dp
1065	–	u_l_Col = 0.0_dp
1066	–
1067	–	A_Row = 0.0_dp
1068	–	A_Col = 0.0_dp
1069	–
1070	–	f_Row = 0.0_dp
1071	–	f_Col = 0.0_dp
1072	–	f_Temp = 0.0_dp
1073	–
1074	–	t_Row = 0.0_dp
1075	–	t_Col = 0.0_dp
1076	–	t_Temp = 0.0_dp
946
1078	–	pot_Row = 0.0_dp
1079	–	pot_Col = 0.0_dp
1080	–	pot_Temp = 0.0_dp
1081	–
1082	–	rf_Row = 0.0_dp
1083	–	rf_Col = 0.0_dp
1084	–	rf_Temp = 0.0_dp
1085	–
1086	–	#endif
1087	–
947
948	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
949	<	call clean_EAM()
950	<	endif
951	<
952	<
953	<
954	<
955	<
956	<	rf = 0.0_dp
957	<	tau_Temp = 0.0_dp
958	<	virial_Temp = 0.0_dp
959	<	end subroutine zero_work_arrays
960	<
961	<	function skipThisPair(atom1, atom2) result(skip_it)
962	<	integer, intent(in) :: atom1
963	<	integer, intent(in), optional :: atom2
964	<	logical :: skip_it
965	<	integer :: unique_id_1, unique_id_2
966	<	integer :: me_i,me_j
967	<	integer :: i
968	<
969	<	skip_it = .false.
970	<
971	<	!! there are a number of reasons to skip a pair or a particle
972	<	!! mostly we do this to exclude atoms who are involved in short
973	<	!! range interactions (bonds, bends, torsions), but we also need
974	<	!! to exclude some overcounted interactions that result from
975	<	!! the parallel decomposition
976	<
977	<	#ifdef IS_MPI
978	<	!! in MPI, we have to look up the unique IDs for each atom
979	<	unique_id_1 = tagRow(atom1)
980	<	#else
981	<	!! in the normal loop, the atom numbers are unique
982	<	unique_id_1 = atom1
983	<	#endif
984	<
985	<	!! We were called with only one atom, so just check the global exclude
986	<	!! list for this atom
987	<	if (.not. present(atom2)) then
988	<	do i = 1, nExcludes_global
989	<	if (excludesGlobal(i) == unique_id_1) then
990	<	skip_it = .true.
991	<	return
992	<	end if
993	<	end do
994	<	return
995	<	end if
996	<
997	<	#ifdef IS_MPI
998	<	unique_id_2 = tagColumn(atom2)
999	<	#else
1000	<	unique_id_2 = atom2
1001	<	#endif
948	>	subroutine do_preforce(nlocal,pot)
949	>	integer :: nlocal
950	>	real( kind = dp ) :: pot
951	>
952	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
953	>	call calc_EAM_preforce_Frho(nlocal,pot)
954	>	endif
955	>
956	>
957	>	end subroutine do_preforce
958	>
959	>
960	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
961	>
962	>	real (kind = dp), dimension(3) :: q_i
963	>	real (kind = dp), dimension(3) :: q_j
964	>	real ( kind = dp ), intent(out) :: r_sq
965	>	real( kind = dp ) :: d(3), scaled(3)
966	>	integer i
967	>
968	>	d(1:3) = q_j(1:3) - q_i(1:3)
969	>
970	>	! Wrap back into periodic box if necessary
971	>	if ( SIM_uses_PBC ) then
972	>
973	>	if( .not.boxIsOrthorhombic ) then
974	>	! calc the scaled coordinates.
975	>
976	>	scaled = matmul(HmatInv, d)
977	>
978	>	! wrap the scaled coordinates
979	>
980	>	scaled = scaled  - anint(scaled)
981	>
982	>
983	>	! calc the wrapped real coordinates from the wrapped scaled
984	>	! coordinates
985	>
986	>	d = matmul(Hmat,scaled)
987	>
988	>	else
989	>	! calc the scaled coordinates.
990	>
991	>	do i = 1, 3
992	>	scaled(i) = d(i) * HmatInv(i,i)
993	>
994	>	! wrap the scaled coordinates
995	>
996	>	scaled(i) = scaled(i) - anint(scaled(i))
997	>
998	>	! calc the wrapped real coordinates from the wrapped scaled
999	>	! coordinates
1000	>
1001	>	d(i) = scaled(i)*Hmat(i,i)
1002	>	enddo
1003	>	endif
1004	>
1005	>	endif
1006	>
1007	>	r_sq = dot_product(d,d)
1008	>
1009	>	end subroutine get_interatomic_vector
1010	>
1011	>	subroutine zero_work_arrays()
1012	>
1013	>	#ifdef IS_MPI
1014	>
1015	>	q_Row = 0.0_dp
1016	>	q_Col = 0.0_dp
1017
1018	+	q_group_Row = 0.0_dp
1019	+	q_group_Col = 0.0_dp
1020	+
1021	+	u_l_Row = 0.0_dp
1022	+	u_l_Col = 0.0_dp
1023	+
1024	+	A_Row = 0.0_dp
1025	+	A_Col = 0.0_dp
1026	+
1027	+	f_Row = 0.0_dp
1028	+	f_Col = 0.0_dp
1029	+	f_Temp = 0.0_dp
1030	+
1031	+	t_Row = 0.0_dp
1032	+	t_Col = 0.0_dp
1033	+	t_Temp = 0.0_dp
1034	+
1035	+	pot_Row = 0.0_dp
1036	+	pot_Col = 0.0_dp
1037	+	pot_Temp = 0.0_dp
1038	+
1039	+	rf_Row = 0.0_dp
1040	+	rf_Col = 0.0_dp
1041	+	rf_Temp = 0.0_dp
1042	+
1043	+	#endif
1044	+
1045	+	if (FF_uses_EAM .and. SIM_uses_EAM) then
1046	+	call clean_EAM()
1047	+	endif
1048	+
1049	+	rf = 0.0_dp
1050	+	tau_Temp = 0.0_dp
1051	+	virial_Temp = 0.0_dp
1052	+	end subroutine zero_work_arrays
1053	+
1054	+	function skipThisPair(atom1, atom2) result(skip_it)
1055	+	integer, intent(in) :: atom1
1056	+	integer, intent(in), optional :: atom2
1057	+	logical :: skip_it
1058	+	integer :: unique_id_1, unique_id_2
1059	+	integer :: me_i,me_j
1060	+	integer :: i
1061	+
1062	+	skip_it = .false.
1063	+
1064	+	!! there are a number of reasons to skip a pair or a particle
1065	+	!! mostly we do this to exclude atoms who are involved in short
1066	+	!! range interactions (bonds, bends, torsions), but we also need
1067	+	!! to exclude some overcounted interactions that result from
1068	+	!! the parallel decomposition
1069	+
1070		#ifdef IS_MPI
1071	<	!! this situation should only arise in MPI simulations
1072	<	if (unique_id_1 == unique_id_2) then
1073	<	skip_it = .true.
1074	<	return
1075	<	end if
1150	<
1151	<	!! this prevents us from doing the pair on multiple processors
1152	<	if (unique_id_1 < unique_id_2) then
1153	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1154	<	skip_it = .true.
1155	<	return
1156	<	endif
1157	<	else
1158	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1159	<	skip_it = .true.
1160	<	return
1161	<	endif
1162	<	endif
1071	>	!! in MPI, we have to look up the unique IDs for each atom
1072	>	unique_id_1 = AtomRowToGlobal(atom1)
1073	>	#else
1074	>	!! in the normal loop, the atom numbers are unique
1075	>	unique_id_1 = atom1
1076		#endif
1077	+
1078	+	!! We were called with only one atom, so just check the global exclude
1079	+	!! list for this atom
1080	+	if (.not. present(atom2)) then
1081	+	do i = 1, nExcludes_global
1082	+	if (excludesGlobal(i) == unique_id_1) then
1083	+	skip_it = .true.
1084	+	return
1085	+	end if
1086	+	end do
1087	+	return
1088	+	end if
1089	+
1090	+	#ifdef IS_MPI
1091	+	unique_id_2 = AtomColToGlobal(atom2)
1092	+	#else
1093	+	unique_id_2 = atom2
1094	+	#endif
1095	+
1096	+	#ifdef IS_MPI
1097	+	!! this situation should only arise in MPI simulations
1098	+	if (unique_id_1 == unique_id_2) then
1099	+	skip_it = .true.
1100	+	return
1101	+	end if
1102	+
1103	+	!! this prevents us from doing the pair on multiple processors
1104	+	if (unique_id_1 < unique_id_2) then
1105	+	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1106	+	skip_it = .true.
1107	+	return
1108	+	endif
1109	+	else
1110	+	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1111	+	skip_it = .true.
1112	+	return
1113	+	endif
1114	+	endif
1115	+	#endif
1116	+
1117	+	!! the rest of these situations can happen in all simulations:
1118	+	do i = 1, nExcludes_global
1119	+	if ((excludesGlobal(i) == unique_id_1) .or. &
1120	+	(excludesGlobal(i) == unique_id_2)) then
1121	+	skip_it = .true.
1122	+	return
1123	+	endif
1124	+	enddo
1125	+
1126	+	do i = 1, nSkipsForAtom(atom1)
1127	+	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1128	+	skip_it = .true.
1129	+	return
1130	+	endif
1131	+	end do
1132	+
1133	+	return
1134	+	end function skipThisPair
1135
1136	<	!! the rest of these situations can happen in all simulations:
1137	<	do i = 1, nExcludes_global
1138	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1139	<	(excludesGlobal(i) == unique_id_2)) then
1140	<	skip_it = .true.
1141	<	return
1142	<	endif
1143	<	enddo
1144	<
1145	<	do i = 1, nExcludes_local
1146	<	if (excludesLocal(1,i) == unique_id_1) then
1147	<	if (excludesLocal(2,i) == unique_id_2) then
1148	<	skip_it = .true.
1149	<	return
1150	<	endif
1151	<	else
1181	<	if (excludesLocal(1,i) == unique_id_2) then
1182	<	if (excludesLocal(2,i) == unique_id_1) then
1183	<	skip_it = .true.
1184	<	return
1185	<	endif
1186	<	endif
1187	<	endif
1188	<	end do
1189	<
1190	<	return
1191	<	end function skipThisPair
1192	<
1193	<	function FF_UsesDirectionalAtoms() result(doesit)
1194	<	logical :: doesit
1195	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1196	<	FF_uses_GB .or. FF_uses_RF
1197	<	end function FF_UsesDirectionalAtoms
1198	<
1199	<	function FF_RequiresPrepairCalc() result(doesit)
1200	<	logical :: doesit
1201	<	doesit = FF_uses_EAM
1202	<	end function FF_RequiresPrepairCalc
1203	<
1204	<	function FF_RequiresPostpairCalc() result(doesit)
1205	<	logical :: doesit
1206	<	doesit = FF_uses_RF
1207	<	end function FF_RequiresPostpairCalc
1208	<
1136	>	function FF_UsesDirectionalAtoms() result(doesit)
1137	>	logical :: doesit
1138	>	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1139	>	FF_uses_GB .or. FF_uses_RF
1140	>	end function FF_UsesDirectionalAtoms
1141	>
1142	>	function FF_RequiresPrepairCalc() result(doesit)
1143	>	logical :: doesit
1144	>	doesit = FF_uses_EAM
1145	>	end function FF_RequiresPrepairCalc
1146	>
1147	>	function FF_RequiresPostpairCalc() result(doesit)
1148	>	logical :: doesit
1149	>	doesit = FF_uses_RF
1150	>	end function FF_RequiresPostpairCalc
1151	>
1152		#ifdef PROFILE
1153	<	function getforcetime() result(totalforcetime)
1154	<	real(kind=dp) :: totalforcetime
1155	<	totalforcetime = forcetime
1156	<	end function getforcetime
1153	>	function getforcetime() result(totalforcetime)
1154	>	real(kind=dp) :: totalforcetime
1155	>	totalforcetime = forcetime
1156	>	end function getforcetime
1157		#endif
1158	+
1159	+	!! This cleans componets of force arrays belonging only to fortran
1160
1161	<	!! This cleans componets of force arrays belonging only to fortran
1162	<
1161	>	subroutine add_stress_tensor(dpair, fpair)
1162	>
1163	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1164	>
1165	>	! because the d vector is the rj - ri vector, and
1166	>	! because fx, fy, fz are the force on atom i, we need a
1167	>	! negative sign here:
1168	>
1169	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1170	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1171	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1172	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1173	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1174	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1175	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1176	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1177	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1178	>
1179	>	virial_Temp = virial_Temp + &
1180	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1181	>
1182	>	end subroutine add_stress_tensor
1183	>
1184		end module do_Forces
1185	+

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