[ViewVC] Diff of: group/trunk/OOPSE-4/src/UseTheForce/doForces.F90

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2405 by chrisfen, Tue Nov 1 19:24:57 2005 UTC vs.
Revision 2540 by chuckv, Mon Jan 9 22:22:35 2006 UTC

#	Line 45 \| Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.65 2005-11-01 19:24:54 chrisfen Exp $, $Date: 2005-11-01 19:24:54 $, $Name: not supported by cvs2svn $, $Revision: 1.65 $
48	>	!! @version $Id: doForces.F90,v 1.75 2006-01-09 22:22:35 chuckv Exp $, $Date: 2006-01-09 22:22:35 $, $Name: not supported by cvs2svn $, $Revision: 1.75 $
49
50
51		module doForces
#	Line 62 \| Line 62 \| module doForces
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 86 \| Line 87 \| module doForces
87		logical, save :: haveInteractionHash = .false.
88		logical, save :: haveGtypeCutoffMap = .false.
89		logical, save :: haveDefaultCutoffs = .false.
90	<	logical, save :: haveRlist = .false.
90	>	logical, save :: haveSkinThickness = .false.
91	>	logical, save :: haveElectrostaticSummationMethod = .false.
92	>	logical, save :: haveCutoffPolicy = .false.
93	>	logical, save :: VisitCutoffsAfterComputing = .false.
94
95		logical, save :: FF_uses_DirectionalAtoms
96		logical, save :: FF_uses_Dipoles
97		logical, save :: FF_uses_GayBerne
98		logical, save :: FF_uses_EAM
99	+	logical, save :: FF_uses_SC
100	+	logical, save :: FF_uses_MEAM
101	+
102
103		logical, save :: SIM_uses_DirectionalAtoms
104		logical, save :: SIM_uses_EAM
105	+	logical, save :: SIM_uses_SC
106	+	logical, save :: SIM_uses_MEAM
107		logical, save :: SIM_requires_postpair_calc
108		logical, save :: SIM_requires_prepair_calc
109		logical, save :: SIM_uses_PBC
110
111		integer, save :: electrostaticSummationMethod
112	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
113
114	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
115	+	real(kind=dp), save :: skinThickness
116	+	logical, save :: defaultDoShift
117	+
118		public :: init_FF
119	<	public :: setDefaultCutoffs
119	>	public :: setCutoffs
120	>	public :: cWasLame
121	>	public :: setElectrostaticMethod
122	>	public :: setCutoffPolicy
123	>	public :: setSkinThickness
124		public :: do_force_loop
107	–	public :: createInteractionHash
108	–	public :: createGtypeCutoffMap
109	–	public :: getStickyCut
110	–	public :: getStickyPowerCut
111	–	public :: getGayBerneCut
112	–	public :: getEAMCut
113	–	public :: getShapeCut
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 138 \| Line 149 \| module doForces
149		end type gtypeCutoffs
150		type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
151
141	–	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
142	–	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
143	–	real(kind=dp),save :: listSkin
144	–
152		contains
153
154	<	subroutine createInteractionHash(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
149	–	integer, intent(out) :: status
156		integer :: i
157		integer :: j
158		integer :: iHash
#	Line 158 \| Line 164 \| contains
164		logical :: i_is_GB
165		logical :: i_is_EAM
166		logical :: i_is_Shape
167	+	logical :: i_is_SC
168	+	logical :: i_is_MEAM
169		logical :: j_is_LJ
170		logical :: j_is_Elect
171		logical :: j_is_Sticky
#	Line 165 \| Line 173 \| contains
173		logical :: j_is_GB
174		logical :: j_is_EAM
175		logical :: j_is_Shape
176	+	logical :: j_is_SC
177	+	logical :: j_is_MEAM
178		real(kind=dp) :: myRcut
179
170	–	status = 0
171	–
180		if (.not. associated(atypes)) then
181	<	call handleError("atype", "atypes was not present before call of createInteractionHash!")
174	<	status = -1
181	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
182		return
183		endif
184
185		nAtypes = getSize(atypes)
186
187		if (nAtypes == 0) then
188	<	status = -1
188	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
189		return
190		end if
191
#	Line 204 \| Line 211 \| contains
211		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
212		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
213		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
214	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
215	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
216
217		do j = i, nAtypes
218
#	Line 217 \| Line 226 \| contains
226		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
227		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
228		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
229	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
230	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
231
232		if (i_is_LJ .and. j_is_LJ) then
233		iHash = ior(iHash, LJ_PAIR)
#	Line 238 \| Line 249 \| contains
249		iHash = ior(iHash, EAM_PAIR)
250		endif
251
252	+	if (i_is_SC .and. j_is_SC) then
253	+	iHash = ior(iHash, SC_PAIR)
254	+	endif
255	+
256		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
257		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
258		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 257 \| Line 272 \| contains
272		haveInteractionHash = .true.
273		end subroutine createInteractionHash
274
275	<	subroutine createGtypeCutoffMap(stat)
275	>	subroutine createGtypeCutoffMap()
276
262	–	integer, intent(out), optional :: stat
277		logical :: i_is_LJ
278		logical :: i_is_Elect
279		logical :: i_is_Sticky
#	Line 267 \| Line 281 \| contains
281		logical :: i_is_GB
282		logical :: i_is_EAM
283		logical :: i_is_Shape
284	+	logical :: i_is_SC
285		logical :: GtypeFound
286
287		integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend
#	Line 274 \| Line 289 \| contains
289		integer :: nGroupsInRow
290		integer :: nGroupsInCol
291		integer :: nGroupTypesRow,nGroupTypesCol
292	<	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
292	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
293		real(kind=dp) :: biggestAtypeCutoff
294
295	<	stat = 0
296	<	if (.not. haveInteractionHash) then
282	<	call createInteractionHash(myStatus)
283	<	if (myStatus .ne. 0) then
284	<	write(default_error, *) 'createInteractionHash failed in doForces!'
285	<	stat = -1
286	<	return
287	<	endif
295	>	if (.not. haveInteractionHash) then
296	>	call createInteractionHash()
297		endif
298		#ifdef IS_MPI
299		nGroupsInRow = getNgroupsInRow(plan_group_row)
#	Line 302 \| Line 311 \| contains
311		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
312		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
313		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
314	<
314	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
315
316		if (haveDefaultCutoffs) then
317		atypeMaxCutoff(i) = defaultRcut
#	Line 335 \| Line 344 \| contains
344		thisRcut = getShapeCut(i)
345		if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
346		endif
347	+	if (i_is_SC) then
348	+	thisRcut = getSCCut(i)
349	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
350	+	endif
351		endif
352	<
340	<
352	>
353		if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
354		biggestAtypeCutoff = atypeMaxCutoff(i)
355		endif
356
357		endif
358		enddo
347	–
348	–
359
360		istart = 1
361		jstart = 1
#	Line 389 \| Line 399 \| contains
399		allocate(groupToGtypeCol(jend))
400		end if
401
402	<	if(.not.associated(groupToGtypeCol)) then
403	<	allocate(groupToGtypeCol(jend))
402	>	if(.not.associated(groupMaxCutoffCol)) then
403	>	allocate(groupMaxCutoffCol(jend))
404		else
405	<	deallocate(groupToGtypeCol)
406	<	allocate(groupToGtypeCol(jend))
405	>	deallocate(groupMaxCutoffCol)
406	>	allocate(groupMaxCutoffCol(jend))
407		end if
408		if(.not.associated(gtypeMaxCutoffCol)) then
409		allocate(gtypeMaxCutoffCol(jend))
#	Line 416 \| Line 426 \| contains
426
427		tol = 1.0d-6
428		nGroupTypesRow = 0
429	<
429	>	nGroupTypesCol = 0
430		do i = istart, iend
431		n_in_i = groupStartRow(i+1) - groupStartRow(i)
432		groupMaxCutoffRow(i) = 0.0_dp
#	Line 431 \| Line 441 \| contains
441		groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
442		endif
443		enddo
434	–
444		if (nGroupTypesRow.eq.0) then
445		nGroupTypesRow = nGroupTypesRow + 1
446		gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
#	Line 494 \| Line 503 \| contains
503		groupMaxCutoffCol => groupMaxCutoffRow
504		#endif
505
497	–
498	–
499	–
500	–
506		!! allocate the gtypeCutoffMap here.
507		allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
508		!! then we do a double loop over all the group TYPES to find the cutoff
509		!! map between groups of two types
510		tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
511
512	<	do i = 1, nGroupTypesRow
512	>	do i = 1, nGroupTypesRow
513		do j = 1, nGroupTypesCol
514
515		select case(cutoffPolicy)
#	Line 519 \| Line 524 \| contains
524		return
525		end select
526		gtypeCutoffMap(i,j)%rcut = thisRcut
527	+
528	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
529	+
530		gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
523	–	skin = defaultRlist - defaultRcut
524	–	listSkin = skin ! set neighbor list skin thickness
525	–	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
531
532	+	if (.not.haveSkinThickness) then
533	+	skinThickness = 1.0_dp
534	+	endif
535	+
536	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
537	+
538		! sanity check
539
540		if (haveDefaultCutoffs) then
#	Line 533 \| Line 544 \| contains
544		endif
545		enddo
546		enddo
547	+
548		if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
549		if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
550		if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
#	Line 546 \| Line 558 \| contains
558		haveGtypeCutoffMap = .true.
559		end subroutine createGtypeCutoffMap
560
561	<	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
550	<	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
551	<	integer, intent(in) :: cutPolicy
561	>	subroutine setCutoffs(defRcut, defRsw)
562
563	+	real(kind=dp),intent(in) :: defRcut, defRsw
564	+	character(len = statusMsgSize) :: errMsg
565	+	integer :: localError
566	+
567		defaultRcut = defRcut
568		defaultRsw = defRsw
569	<	defaultRlist = defRlist
570	<	cutoffPolicy = cutPolicy
569	>
570	>	defaultDoShift = .false.
571	>	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
572	>
573	>	write(errMsg, *) &
574	>	'cutoffRadius and switchingRadius are set to the same', newline &
575	>	// tab, 'value. OOPSE will use shifted ', newline &
576	>	// tab, 'potentials instead of switching functions.'
577	>
578	>	call handleInfo("setCutoffs", errMsg)
579	>
580	>	defaultDoShift = .true.
581	>
582	>	endif
583
584	+	localError = 0
585	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
586	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
587	+	call setCutoffEAM( defaultRcut, localError)
588	+	if (localError /= 0) then
589	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
590	+	call handleError("setCutoffs", errMsg)
591	+	end if
592	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
593	+
594		haveDefaultCutoffs = .true.
595	<	end subroutine setDefaultCutoffs
595	>	haveGtypeCutoffMap = .false.
596	>	end subroutine setCutoffs
597
598	+	subroutine cWasLame()
599	+
600	+	VisitCutoffsAfterComputing = .true.
601	+	return
602	+
603	+	end subroutine cWasLame
604	+
605		subroutine setCutoffPolicy(cutPolicy)
606	<
606	>
607		integer, intent(in) :: cutPolicy
608	+
609		cutoffPolicy = cutPolicy
610	<	call createGtypeCutoffMap()
611	<	end subroutine setCutoffPolicy
567	<
610	>	haveCutoffPolicy = .true.
611	>	haveGtypeCutoffMap = .false.
612
613	<	subroutine setSimVariables()
614	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
615	<	SIM_uses_EAM = SimUsesEAM()
572	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
574	<	SIM_uses_PBC = SimUsesPBC()
613	>	end subroutine setCutoffPolicy
614	>
615	>	subroutine setElectrostaticMethod( thisESM )
616
617	<	haveSIMvariables = .true.
617	>	integer, intent(in) :: thisESM
618
619	<	return
620	<	end subroutine setSimVariables
619	>	electrostaticSummationMethod = thisESM
620	>	haveElectrostaticSummationMethod = .true.
621	>
622	>	end subroutine setElectrostaticMethod
623
624	+	subroutine setSkinThickness( thisSkin )
625	+
626	+	real(kind=dp), intent(in) :: thisSkin
627	+
628	+	skinThickness = thisSkin
629	+	haveSkinThickness = .true.
630	+	haveGtypeCutoffMap = .false.
631	+
632	+	end subroutine setSkinThickness
633	+
634	+	subroutine setSimVariables()
635	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
636	+	SIM_uses_EAM = SimUsesEAM()
637	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
638	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
639	+	SIM_uses_PBC = SimUsesPBC()
640	+	SIM_uses_SC = SimUsesSC()
641	+
642	+	haveSIMvariables = .true.
643	+
644	+	return
645	+	end subroutine setSimVariables
646	+
647		subroutine doReadyCheck(error)
648		integer, intent(out) :: error
649
#	Line 586 \| Line 652 \| contains
652		error = 0
653
654		if (.not. haveInteractionHash) then
655	<	myStatus = 0
590	<	call createInteractionHash(myStatus)
591	<	if (myStatus .ne. 0) then
592	<	write(default_error, *) 'createInteractionHash failed in doForces!'
593	<	error = -1
594	<	return
595	<	endif
655	>	call createInteractionHash()
656		endif
657
658		if (.not. haveGtypeCutoffMap) then
659	<	myStatus = 0
600	<	call createGtypeCutoffMap(myStatus)
601	<	if (myStatus .ne. 0) then
602	<	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
603	<	error = -1
604	<	return
605	<	endif
659	>	call createGtypeCutoffMap()
660		endif
661
662	+
663	+	if (VisitCutoffsAfterComputing) then
664	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
665	+	endif
666	+
667	+
668		if (.not. haveSIMvariables) then
669		call setSimVariables()
670		endif
#	Line 638 \| Line 698 \| contains
698		end subroutine doReadyCheck
699
700
701	<	subroutine init_FF(thisESM, thisStat)
701	>	subroutine init_FF(thisStat)
702
643	–	integer, intent(in) :: thisESM
703		integer, intent(out) :: thisStat
704		integer :: my_status, nMatches
705		integer, pointer :: MatchList(:) => null()
#	Line 648 \| Line 707 \| contains
707		!! assume things are copacetic, unless they aren't
708		thisStat = 0
709
651	–	electrostaticSummationMethod = thisESM
652	–
710		!! init_FF is called after all of the atom types have been
711		!! defined in atype_module using the new_atype subroutine.
712		!!
#	Line 660 \| Line 717 \| contains
717		FF_uses_Dipoles = .false.
718		FF_uses_GayBerne = .false.
719		FF_uses_EAM = .false.
720	+	FF_uses_SC = .false.
721
722		call getMatchingElementList(atypes, "is_Directional", .true., &
723		nMatches, MatchList)
#	Line 676 \| Line 734 \| contains
734		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
735		if (nMatches .gt. 0) FF_uses_EAM = .true.
736
737	+	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
738	+	if (nMatches .gt. 0) FF_uses_SC = .true.
739
740	+
741		haveSaneForceField = .true.
742
743		if (FF_uses_EAM) then
#	Line 746 \| Line 807 \| contains
807		real( kind = DP ) :: rVal
808		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
809		real(kind=dp) :: rfpot, mu_i, virial
810	+	real(kind=dp):: rCut
811		integer :: me_i, me_j, n_in_i, n_in_j
812		logical :: is_dp_i
813		integer :: neighborListSize
#	Line 819 \| Line 881 \| contains
881		! (but only on the first time through):
882		if (loop .eq. loopStart) then
883		#ifdef IS_MPI
884	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
884	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
885		update_nlist)
886		#else
887	<	call checkNeighborList(nGroups, q_group, listSkin, &
887	>	call checkNeighborList(nGroups, q_group, skinThickness, &
888		update_nlist)
889		#endif
890		endif
#	Line 902 \| Line 964 \| contains
964
965		list(nlist) = j
966		endif
967	+
968
969	<	if (loop .eq. PAIR_LOOP) then
970	<	vij = 0.0d0
908	<	fij(1:3) = 0.0d0
909	<	endif
969	>
970	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
971
972	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
973	<	in_switching_region)
974	<
975	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
976	<
977	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
978	<
979	<	atom1 = groupListRow(ia)
980	<
981	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
982	<
983	<	atom2 = groupListCol(jb)
923	<
924	<	if (skipThisPair(atom1, atom2)) cycle inner
972	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
973	>	if (loop .eq. PAIR_LOOP) then
974	>	vij = 0.0d0
975	>	fij(1:3) = 0.0d0
976	>	endif
977	>
978	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
979	>	group_switch, in_switching_region)
980	>
981	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
982	>
983	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
984
985	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
986	<	d_atm(1:3) = d_grp(1:3)
987	<	ratmsq = rgrpsq
988	<	else
985	>	atom1 = groupListRow(ia)
986	>
987	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
988	>
989	>	atom2 = groupListCol(jb)
990	>
991	>	if (skipThisPair(atom1, atom2)) cycle inner
992	>
993	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
994	>	d_atm(1:3) = d_grp(1:3)
995	>	ratmsq = rgrpsq
996	>	else
997		#ifdef IS_MPI
998	<	call get_interatomic_vector(q_Row(:,atom1), &
999	<	q_Col(:,atom2), d_atm, ratmsq)
998	>	call get_interatomic_vector(q_Row(:,atom1), &
999	>	q_Col(:,atom2), d_atm, ratmsq)
1000		#else
1001	<	call get_interatomic_vector(q(:,atom1), &
1002	<	q(:,atom2), d_atm, ratmsq)
1001	>	call get_interatomic_vector(q(:,atom1), &
1002	>	q(:,atom2), d_atm, ratmsq)
1003		#endif
1004	<	endif
1005	<
1006	<	if (loop .eq. PREPAIR_LOOP) then
1004	>	endif
1005	>
1006	>	if (loop .eq. PREPAIR_LOOP) then
1007		#ifdef IS_MPI
1008	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1009	<	rgrpsq, d_grp, do_pot, do_stress, &
1010	<	eFrame, A, f, t, pot_local)
1008	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1009	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1010	>	eFrame, A, f, t, pot_local)
1011		#else
1012	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1013	<	rgrpsq, d_grp, do_pot, do_stress, &
1014	<	eFrame, A, f, t, pot)
1012	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1013	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1014	>	eFrame, A, f, t, pot)
1015		#endif
1016	<	else
1016	>	else
1017		#ifdef IS_MPI
1018	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1019	<	do_pot, eFrame, A, f, t, pot_local, vpair, &
1020	<	fpair, d_grp, rgrp)
1018	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1019	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1020	>	fpair, d_grp, rgrp, rCut)
1021		#else
1022	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1023	<	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1024	<	d_grp, rgrp)
1022	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1023	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1024	>	d_grp, rgrp, rCut)
1025		#endif
1026	+	vij = vij + vpair
1027	+	fij(1:3) = fij(1:3) + fpair(1:3)
1028	+	endif
1029	+	enddo inner
1030	+	enddo
1031
1032	<	vij = vij + vpair
1033	<	fij(1:3) = fij(1:3) + fpair(1:3)
1034	<	endif
1035	<	enddo inner
1036	<	enddo
1037	<
1038	<	if (loop .eq. PAIR_LOOP) then
1039	<	if (in_switching_region) then
1040	<	swderiv = vij*dswdr/rgrp
1041	<	fij(1) = fij(1) + swderiv*d_grp(1)
970	<	fij(2) = fij(2) + swderiv*d_grp(2)
971	<	fij(3) = fij(3) + swderiv*d_grp(3)
972	<
973	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
974	<	atom1=groupListRow(ia)
975	<	mf = mfactRow(atom1)
1032	>	if (loop .eq. PAIR_LOOP) then
1033	>	if (in_switching_region) then
1034	>	swderiv = vij*dswdr/rgrp
1035	>	fij(1) = fij(1) + swderiv*d_grp(1)
1036	>	fij(2) = fij(2) + swderiv*d_grp(2)
1037	>	fij(3) = fij(3) + swderiv*d_grp(3)
1038	>
1039	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1040	>	atom1=groupListRow(ia)
1041	>	mf = mfactRow(atom1)
1042		#ifdef IS_MPI
1043	<	f_Row(1,atom1) = f_Row(1,atom1) + swderivd_grp(1)mf
1044	<	f_Row(2,atom1) = f_Row(2,atom1) + swderivd_grp(2)mf
1045	<	f_Row(3,atom1) = f_Row(3,atom1) + swderivd_grp(3)mf
1043	>	f_Row(1,atom1) = f_Row(1,atom1) + swderivd_grp(1)mf
1044	>	f_Row(2,atom1) = f_Row(2,atom1) + swderivd_grp(2)mf
1045	>	f_Row(3,atom1) = f_Row(3,atom1) + swderivd_grp(3)mf
1046		#else
1047	<	f(1,atom1) = f(1,atom1) + swderivd_grp(1)mf
1048	<	f(2,atom1) = f(2,atom1) + swderivd_grp(2)mf
1049	<	f(3,atom1) = f(3,atom1) + swderivd_grp(3)mf
1047	>	f(1,atom1) = f(1,atom1) + swderivd_grp(1)mf
1048	>	f(2,atom1) = f(2,atom1) + swderivd_grp(2)mf
1049	>	f(3,atom1) = f(3,atom1) + swderivd_grp(3)mf
1050		#endif
1051	<	enddo
1052	<
1053	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1054	<	atom2=groupListCol(jb)
1055	<	mf = mfactCol(atom2)
1051	>	enddo
1052	>
1053	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1054	>	atom2=groupListCol(jb)
1055	>	mf = mfactCol(atom2)
1056		#ifdef IS_MPI
1057	<	f_Col(1,atom2) = f_Col(1,atom2) - swderivd_grp(1)mf
1058	<	f_Col(2,atom2) = f_Col(2,atom2) - swderivd_grp(2)mf
1059	<	f_Col(3,atom2) = f_Col(3,atom2) - swderivd_grp(3)mf
1057	>	f_Col(1,atom2) = f_Col(1,atom2) - swderivd_grp(1)mf
1058	>	f_Col(2,atom2) = f_Col(2,atom2) - swderivd_grp(2)mf
1059	>	f_Col(3,atom2) = f_Col(3,atom2) - swderivd_grp(3)mf
1060		#else
1061	<	f(1,atom2) = f(1,atom2) - swderivd_grp(1)mf
1062	<	f(2,atom2) = f(2,atom2) - swderivd_grp(2)mf
1063	<	f(3,atom2) = f(3,atom2) - swderivd_grp(3)mf
1061	>	f(1,atom2) = f(1,atom2) - swderivd_grp(1)mf
1062	>	f(2,atom2) = f(2,atom2) - swderivd_grp(2)mf
1063	>	f(3,atom2) = f(3,atom2) - swderivd_grp(3)mf
1064		#endif
1065	<	enddo
1066	<	endif
1067	<
1068	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1065	>	enddo
1066	>	endif
1067	>
1068	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1069	>	endif
1070		endif
1071	<	end if
1071	>	endif
1072		enddo
1073	<
1073	>
1074		enddo outer
1075
1076		if (update_nlist) then
#	Line 1108 \| Line 1175 \| contains
1175		endif
1176
1177
1178	<	!!$ if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1178	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1179
1180		! loop over the excludes to accumulate RF stuff we've
1181		! left out of the normal pair loop
#	Line 1132 \| Line 1199 \| contains
1199		#endif
1200		endif
1201		enddo
1202	<	!!$ endif
1202	>	endif
1203		enddo
1204		endif
1205
#	Line 1162 \| Line 1229 \| contains
1229		end subroutine do_force_loop
1230
1231		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1232	<	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1232	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1233
1234		real( kind = dp ) :: vpair, sw
1235		real( kind = dp ), dimension(LR_POT_TYPES) :: pot
#	Line 1179 \| Line 1246 \| contains
1246		real ( kind = dp ), intent(inout) :: r_grp
1247		real ( kind = dp ), intent(inout) :: d(3)
1248		real ( kind = dp ), intent(inout) :: d_grp(3)
1249	+	real ( kind = dp ), intent(inout) :: rCut
1250		real ( kind = dp ) :: r
1251		integer :: me_i, me_j
1252
#	Line 1199 \| Line 1267 \| contains
1267		iHash = InteractionHash(me_i, me_j)
1268
1269		if ( iand(iHash, LJ_PAIR).ne.0 ) then
1270	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1270	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1271		pot(VDW_POT), f, do_pot)
1272		endif
1273
1274		if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1275	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1275	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1276		pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1277		endif
1278
#	Line 1224 \| Line 1292 \| contains
1292		endif
1293
1294		if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1295	<	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1295	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1296		pot(VDW_POT), A, f, t, do_pot)
1297		endif
1298
#	Line 1242 \| Line 1310 \| contains
1310		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1311		pot(VDW_POT), A, f, t, do_pot)
1312		endif
1313	+
1314	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1315	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1316	+	pot(METALLIC_POT), f, do_pot)
1317	+	endif
1318	+
1319	+
1320
1321		end subroutine do_pair
1322
1323	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1323	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1324		do_pot, do_stress, eFrame, A, f, t, pot)
1325
1326		real( kind = dp ) :: sw
#	Line 1257 \| Line 1332 \| contains
1332
1333		logical, intent(inout) :: do_pot, do_stress
1334		integer, intent(in) :: i, j
1335	<	real ( kind = dp ), intent(inout) :: rijsq, rcijsq
1335	>	real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut
1336		real ( kind = dp ) :: r, rc
1337		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1338
#	Line 1276 \| Line 1351 \| contains
1351		iHash = InteractionHash(me_i, me_j)
1352
1353		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1354	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1354	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1355	>	endif
1356	>
1357	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1358	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1359		endif
1360
1361		end subroutine do_prepair
#	Line 1289 \| Line 1368 \| contains
1368		if (FF_uses_EAM .and. SIM_uses_EAM) then
1369		call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1370		endif
1371	+	if (FF_uses_SC .and. SIM_uses_SC) then
1372	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1373	+	endif
1374
1375
1376		end subroutine do_preforce
#	Line 1379 \| Line 1461 \| contains
1461		call clean_EAM()
1462		endif
1463
1382	–	rf = 0.0_dp
1464		tau_Temp = 0.0_dp
1465		virial_Temp = 0.0_dp
1466		end subroutine zero_work_arrays
#	Line 1473 \| Line 1554 \| contains
1554
1555		function FF_RequiresPrepairCalc() result(doesit)
1556		logical :: doesit
1557	<	doesit = FF_uses_EAM
1557	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1558	>	.or. FF_uses_MEAM
1559		end function FF_RequiresPrepairCalc
1560
1561		#ifdef PROFILE

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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents): Revision 2405 by chrisfen, Tue Nov 1 19:24:57 2005 UTC vs. Revision 2540 by chuckv, Mon Jan 9 22:22:35 2006 UTC

Diff Legend

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2405 by chrisfen, Tue Nov 1 19:24:57 2005 UTC vs.
Revision 2540 by chuckv, Mon Jan 9 22:22:35 2006 UTC