[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 2715 by chrisfen, Sun Apr 16 02:51:16 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 1.77 2006-04-16 02:51:16 chrisfen Exp $, $Date: 2006-04-16 02:51:16 $, $Name: not supported by cvs2svn $, $Revision: 1.77 $
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	+	use interpolation
68		#ifdef IS_MPI
69		use mpiSimulation
70		#endif
#	Line 86 \| Line 88 \| module doForces
88		logical, save :: haveInteractionHash = .false.
89		logical, save :: haveGtypeCutoffMap = .false.
90		logical, save :: haveDefaultCutoffs = .false.
91	<	logical, save :: haveRlist = .false.
91	>	logical, save :: haveSkinThickness = .false.
92	>	logical, save :: haveElectrostaticSummationMethod = .false.
93	>	logical, save :: haveCutoffPolicy = .false.
94	>	logical, save :: VisitCutoffsAfterComputing = .false.
95
96		logical, save :: FF_uses_DirectionalAtoms
97		logical, save :: FF_uses_Dipoles
98		logical, save :: FF_uses_GayBerne
99		logical, save :: FF_uses_EAM
100	+	logical, save :: FF_uses_SC
101	+	logical, save :: FF_uses_MEAM
102	+
103
104		logical, save :: SIM_uses_DirectionalAtoms
105		logical, save :: SIM_uses_EAM
106	+	logical, save :: SIM_uses_SC
107	+	logical, save :: SIM_uses_MEAM
108		logical, save :: SIM_requires_postpair_calc
109		logical, save :: SIM_requires_prepair_calc
110		logical, save :: SIM_uses_PBC
111
112		integer, save :: electrostaticSummationMethod
113	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
114
115	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
116	+	real(kind=dp), save :: skinThickness
117	+	logical, save :: defaultDoShift
118	+
119		public :: init_FF
120	<	public :: setDefaultCutoffs
120	>	public :: setCutoffs
121	>	public :: cWasLame
122	>	public :: setElectrostaticMethod
123	>	public :: setCutoffPolicy
124	>	public :: setSkinThickness
125		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
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 138 \| Line 150 \| module doForces
150		end type gtypeCutoffs
151		type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
152
141	–	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
142	–	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
143	–	real(kind=dp),save :: listSkin
144	–
153		contains
154
155	<	subroutine createInteractionHash(status)
155	>	subroutine createInteractionHash()
156		integer :: nAtypes
149	–	integer, intent(out) :: status
157		integer :: i
158		integer :: j
159		integer :: iHash
#	Line 158 \| Line 165 \| contains
165		logical :: i_is_GB
166		logical :: i_is_EAM
167		logical :: i_is_Shape
168	+	logical :: i_is_SC
169	+	logical :: i_is_MEAM
170		logical :: j_is_LJ
171		logical :: j_is_Elect
172		logical :: j_is_Sticky
#	Line 165 \| Line 174 \| contains
174		logical :: j_is_GB
175		logical :: j_is_EAM
176		logical :: j_is_Shape
177	+	logical :: j_is_SC
178	+	logical :: j_is_MEAM
179		real(kind=dp) :: myRcut
180
170	–	status = 0
171	–
181		if (.not. associated(atypes)) then
182	<	call handleError("atype", "atypes was not present before call of createInteractionHash!")
174	<	status = -1
182	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
183		return
184		endif
185
186		nAtypes = getSize(atypes)
187
188		if (nAtypes == 0) then
189	<	status = -1
189	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
190		return
191		end if
192
#	Line 204 \| Line 212 \| contains
212		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
213		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
214		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
215	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
216	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
217
218		do j = i, nAtypes
219
#	Line 217 \| Line 227 \| contains
227		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
228		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
229		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
230	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
231	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
232
233		if (i_is_LJ .and. j_is_LJ) then
234		iHash = ior(iHash, LJ_PAIR)
#	Line 238 \| Line 250 \| contains
250		iHash = ior(iHash, EAM_PAIR)
251		endif
252
253	+	if (i_is_SC .and. j_is_SC) then
254	+	iHash = ior(iHash, SC_PAIR)
255	+	endif
256	+
257		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
258		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
259		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 257 \| Line 273 \| contains
273		haveInteractionHash = .true.
274		end subroutine createInteractionHash
275
276	<	subroutine createGtypeCutoffMap(stat)
276	>	subroutine createGtypeCutoffMap()
277
262	–	integer, intent(out), optional :: stat
278		logical :: i_is_LJ
279		logical :: i_is_Elect
280		logical :: i_is_Sticky
#	Line 267 \| Line 282 \| contains
282		logical :: i_is_GB
283		logical :: i_is_EAM
284		logical :: i_is_Shape
285	+	logical :: i_is_SC
286		logical :: GtypeFound
287
288		integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend
#	Line 274 \| Line 290 \| contains
290		integer :: nGroupsInRow
291		integer :: nGroupsInCol
292		integer :: nGroupTypesRow,nGroupTypesCol
293	<	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
293	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
294		real(kind=dp) :: biggestAtypeCutoff
295
280	–	stat = 0
296		if (.not. haveInteractionHash) then
297	<	call createInteractionHash(myStatus)
283	<	if (myStatus .ne. 0) then
284	<	write(default_error, *) 'createInteractionHash failed in doForces!'
285	<	stat = -1
286	<	return
287	<	endif
297	>	call createInteractionHash()
298		endif
299		#ifdef IS_MPI
300		nGroupsInRow = getNgroupsInRow(plan_group_row)
#	Line 302 \| Line 312 \| contains
312		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
313		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
314		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
315	<
315	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
316
317		if (haveDefaultCutoffs) then
318		atypeMaxCutoff(i) = defaultRcut
#	Line 335 \| Line 345 \| contains
345		thisRcut = getShapeCut(i)
346		if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
347		endif
348	+	if (i_is_SC) then
349	+	thisRcut = getSCCut(i)
350	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
351	+	endif
352		endif
353	<
340	<
353	>
354		if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
355		biggestAtypeCutoff = atypeMaxCutoff(i)
356		endif
357
358		endif
359		enddo
347	–
348	–
360
361		istart = 1
362		jstart = 1
#	Line 389 \| Line 400 \| contains
400		allocate(groupToGtypeCol(jend))
401		end if
402
403	<	if(.not.associated(groupToGtypeCol)) then
404	<	allocate(groupToGtypeCol(jend))
403	>	if(.not.associated(groupMaxCutoffCol)) then
404	>	allocate(groupMaxCutoffCol(jend))
405		else
406	<	deallocate(groupToGtypeCol)
407	<	allocate(groupToGtypeCol(jend))
406	>	deallocate(groupMaxCutoffCol)
407	>	allocate(groupMaxCutoffCol(jend))
408		end if
409		if(.not.associated(gtypeMaxCutoffCol)) then
410		allocate(gtypeMaxCutoffCol(jend))
#	Line 416 \| Line 427 \| contains
427
428		tol = 1.0d-6
429		nGroupTypesRow = 0
430	<
430	>	nGroupTypesCol = 0
431		do i = istart, iend
432		n_in_i = groupStartRow(i+1) - groupStartRow(i)
433		groupMaxCutoffRow(i) = 0.0_dp
#	Line 431 \| Line 442 \| contains
442		groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
443		endif
444		enddo
434	–
445		if (nGroupTypesRow.eq.0) then
446		nGroupTypesRow = nGroupTypesRow + 1
447		gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
#	Line 494 \| Line 504 \| contains
504		groupMaxCutoffCol => groupMaxCutoffRow
505		#endif
506
497	–
498	–
499	–
500	–
507		!! allocate the gtypeCutoffMap here.
508		allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
509		!! then we do a double loop over all the group TYPES to find the cutoff
510		!! map between groups of two types
511		tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
512
513	<	do i = 1, nGroupTypesRow
513	>	do i = 1, nGroupTypesRow
514		do j = 1, nGroupTypesCol
515
516		select case(cutoffPolicy)
#	Line 519 \| Line 525 \| contains
525		return
526		end select
527		gtypeCutoffMap(i,j)%rcut = thisRcut
528	+
529	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
530	+
531		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
532
533	+	if (.not.haveSkinThickness) then
534	+	skinThickness = 1.0_dp
535	+	endif
536	+
537	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
538	+
539		! sanity check
540
541		if (haveDefaultCutoffs) then
#	Line 533 \| Line 545 \| contains
545		endif
546		enddo
547		enddo
548	+
549		if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
550		if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
551		if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
#	Line 546 \| Line 559 \| contains
559		haveGtypeCutoffMap = .true.
560		end subroutine createGtypeCutoffMap
561
562	<	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
550	<	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
551	<	integer, intent(in) :: cutPolicy
562	>	subroutine setCutoffs(defRcut, defRsw)
563
564	+	real(kind=dp),intent(in) :: defRcut, defRsw
565	+	character(len = statusMsgSize) :: errMsg
566	+	integer :: localError
567	+
568		defaultRcut = defRcut
569		defaultRsw = defRsw
570	<	defaultRlist = defRlist
571	<	cutoffPolicy = cutPolicy
570	>
571	>	defaultDoShift = .false.
572	>	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
573	>
574	>	write(errMsg, *) &
575	>	'cutoffRadius and switchingRadius are set to the same', newline &
576	>	// tab, 'value. OOPSE will use shifted ', newline &
577	>	// tab, 'potentials instead of switching functions.'
578	>
579	>	call handleInfo("setCutoffs", errMsg)
580	>
581	>	defaultDoShift = .true.
582	>
583	>	endif
584
585	+	localError = 0
586	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
587	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
588	+	call setCutoffEAM( defaultRcut, localError)
589	+	if (localError /= 0) then
590	+	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
591	+	call handleError("setCutoffs", errMsg)
592	+	end if
593	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
594	+	call setHmatDangerousRcutValue(defaultRcut)
595	+
596		haveDefaultCutoffs = .true.
597	<	end subroutine setDefaultCutoffs
597	>	haveGtypeCutoffMap = .false.
598	>	end subroutine setCutoffs
599
600	+	subroutine cWasLame()
601	+
602	+	VisitCutoffsAfterComputing = .true.
603	+	return
604	+
605	+	end subroutine cWasLame
606	+
607		subroutine setCutoffPolicy(cutPolicy)
608	<
608	>
609		integer, intent(in) :: cutPolicy
610	+
611		cutoffPolicy = cutPolicy
612	<	call createGtypeCutoffMap()
613	<	end subroutine setCutoffPolicy
567	<
612	>	haveCutoffPolicy = .true.
613	>	haveGtypeCutoffMap = .false.
614
615	<	subroutine setSimVariables()
616	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
617	<	SIM_uses_EAM = SimUsesEAM()
572	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
574	<	SIM_uses_PBC = SimUsesPBC()
615	>	end subroutine setCutoffPolicy
616	>
617	>	subroutine setElectrostaticMethod( thisESM )
618
619	<	haveSIMvariables = .true.
619	>	integer, intent(in) :: thisESM
620
621	<	return
622	<	end subroutine setSimVariables
621	>	electrostaticSummationMethod = thisESM
622	>	haveElectrostaticSummationMethod = .true.
623	>
624	>	end subroutine setElectrostaticMethod
625	>
626	>	subroutine setSkinThickness( thisSkin )
627	>
628	>	real(kind=dp), intent(in) :: thisSkin
629	>
630	>	skinThickness = thisSkin
631	>	haveSkinThickness = .true.
632	>	haveGtypeCutoffMap = .false.
633	>
634	>	end subroutine setSkinThickness
635	>
636	>	subroutine setSimVariables()
637	>	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
638	>	SIM_uses_EAM = SimUsesEAM()
639	>	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
640	>	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
641	>	SIM_uses_PBC = SimUsesPBC()
642	>	SIM_uses_SC = SimUsesSC()
643	>
644	>	haveSIMvariables = .true.
645	>
646	>	return
647	>	end subroutine setSimVariables
648
649		subroutine doReadyCheck(error)
650		integer, intent(out) :: error
#	Line 586 \| Line 654 \| contains
654		error = 0
655
656		if (.not. haveInteractionHash) then
657	<	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
657	>	call createInteractionHash()
658		endif
659
660		if (.not. haveGtypeCutoffMap) then
661	<	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
661	>	call createGtypeCutoffMap()
662		endif
663
664	+
665	+	if (VisitCutoffsAfterComputing) then
666	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
667	+	call setHmatDangerousRcutValue(largestRcut)
668	+	endif
669	+
670	+
671		if (.not. haveSIMvariables) then
672		call setSimVariables()
673		endif
#	Line 638 \| Line 701 \| contains
701		end subroutine doReadyCheck
702
703
704	<	subroutine init_FF(thisESM, thisStat)
704	>	subroutine init_FF(thisStat)
705
643	–	integer, intent(in) :: thisESM
706		integer, intent(out) :: thisStat
707		integer :: my_status, nMatches
708		integer, pointer :: MatchList(:) => null()
#	Line 648 \| Line 710 \| contains
710		!! assume things are copacetic, unless they aren't
711		thisStat = 0
712
651	–	electrostaticSummationMethod = thisESM
652	–
713		!! init_FF is called after all of the atom types have been
714		!! defined in atype_module using the new_atype subroutine.
715		!!
#	Line 660 \| Line 720 \| contains
720		FF_uses_Dipoles = .false.
721		FF_uses_GayBerne = .false.
722		FF_uses_EAM = .false.
723	+	FF_uses_SC = .false.
724
725		call getMatchingElementList(atypes, "is_Directional", .true., &
726		nMatches, MatchList)
#	Line 676 \| Line 737 \| contains
737		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
738		if (nMatches .gt. 0) FF_uses_EAM = .true.
739
740	+	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
741	+	if (nMatches .gt. 0) FF_uses_SC = .true.
742
743	+
744		haveSaneForceField = .true.
745
746		if (FF_uses_EAM) then
#	Line 746 \| Line 810 \| contains
810		real( kind = DP ) :: rVal
811		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
812		real(kind=dp) :: rfpot, mu_i, virial
813	+	real(kind=dp):: rCut
814		integer :: me_i, me_j, n_in_i, n_in_j
815		logical :: is_dp_i
816		integer :: neighborListSize
#	Line 819 \| Line 884 \| contains
884		! (but only on the first time through):
885		if (loop .eq. loopStart) then
886		#ifdef IS_MPI
887	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
887	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
888		update_nlist)
889		#else
890	<	call checkNeighborList(nGroups, q_group, listSkin, &
890	>	call checkNeighborList(nGroups, q_group, skinThickness, &
891		update_nlist)
892		#endif
893		endif
#	Line 902 \| Line 967 \| contains
967
968		list(nlist) = j
969		endif
970	+
971
972	<	if (loop .eq. PAIR_LOOP) then
973	<	vij = 0.0d0
908	<	fij(1:3) = 0.0d0
909	<	endif
972	>
973	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
974
975	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
976	<	in_switching_region)
977	<
978	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
979	<
980	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
981	<
982	<	atom1 = groupListRow(ia)
983	<
984	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
985	<
986	<	atom2 = groupListCol(jb)
923	<
924	<	if (skipThisPair(atom1, atom2)) cycle inner
975	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
976	>	if (loop .eq. PAIR_LOOP) then
977	>	vij = 0.0d0
978	>	fij(1:3) = 0.0d0
979	>	endif
980	>
981	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
982	>	group_switch, in_switching_region)
983	>
984	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
985	>
986	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
987
988	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
989	<	d_atm(1:3) = d_grp(1:3)
990	<	ratmsq = rgrpsq
991	<	else
988	>	atom1 = groupListRow(ia)
989	>
990	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
991	>
992	>	atom2 = groupListCol(jb)
993	>
994	>	if (skipThisPair(atom1, atom2)) cycle inner
995	>
996	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
997	>	d_atm(1:3) = d_grp(1:3)
998	>	ratmsq = rgrpsq
999	>	else
1000		#ifdef IS_MPI
1001	<	call get_interatomic_vector(q_Row(:,atom1), &
1002	<	q_Col(:,atom2), d_atm, ratmsq)
1001	>	call get_interatomic_vector(q_Row(:,atom1), &
1002	>	q_Col(:,atom2), d_atm, ratmsq)
1003		#else
1004	<	call get_interatomic_vector(q(:,atom1), &
1005	<	q(:,atom2), d_atm, ratmsq)
1004	>	call get_interatomic_vector(q(:,atom1), &
1005	>	q(:,atom2), d_atm, ratmsq)
1006		#endif
1007	<	endif
1008	<
1009	<	if (loop .eq. PREPAIR_LOOP) then
1007	>	endif
1008	>
1009	>	if (loop .eq. PREPAIR_LOOP) then
1010		#ifdef IS_MPI
1011	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1012	<	rgrpsq, d_grp, do_pot, do_stress, &
1013	<	eFrame, A, f, t, pot_local)
1011	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1012	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1013	>	eFrame, A, f, t, pot_local)
1014		#else
1015	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	<	rgrpsq, d_grp, do_pot, do_stress, &
1017	<	eFrame, A, f, t, pot)
1015	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1017	>	eFrame, A, f, t, pot)
1018		#endif
1019	<	else
1019	>	else
1020		#ifdef IS_MPI
1021	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1022	<	do_pot, eFrame, A, f, t, pot_local, vpair, &
1023	<	fpair, d_grp, rgrp)
1021	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1022	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1023	>	fpair, d_grp, rgrp, rCut)
1024		#else
1025	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	<	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1027	<	d_grp, rgrp)
1025	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1027	>	d_grp, rgrp, rCut)
1028		#endif
1029	+	vij = vij + vpair
1030	+	fij(1:3) = fij(1:3) + fpair(1:3)
1031	+	endif
1032	+	enddo inner
1033	+	enddo
1034
1035	<	vij = vij + vpair
1036	<	fij(1:3) = fij(1:3) + fpair(1:3)
1037	<	endif
1038	<	enddo inner
1039	<	enddo
1040	<
1041	<	if (loop .eq. PAIR_LOOP) then
1042	<	if (in_switching_region) then
1043	<	swderiv = vij*dswdr/rgrp
1044	<	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)
1035	>	if (loop .eq. PAIR_LOOP) then
1036	>	if (in_switching_region) then
1037	>	swderiv = vij*dswdr/rgrp
1038	>	fij(1) = fij(1) + swderiv*d_grp(1)
1039	>	fij(2) = fij(2) + swderiv*d_grp(2)
1040	>	fij(3) = fij(3) + swderiv*d_grp(3)
1041	>
1042	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1043	>	atom1=groupListRow(ia)
1044	>	mf = mfactRow(atom1)
1045		#ifdef IS_MPI
1046	<	f_Row(1,atom1) = f_Row(1,atom1) + swderivd_grp(1)mf
1047	<	f_Row(2,atom1) = f_Row(2,atom1) + swderivd_grp(2)mf
1048	<	f_Row(3,atom1) = f_Row(3,atom1) + swderivd_grp(3)mf
1046	>	f_Row(1,atom1) = f_Row(1,atom1) + swderivd_grp(1)mf
1047	>	f_Row(2,atom1) = f_Row(2,atom1) + swderivd_grp(2)mf
1048	>	f_Row(3,atom1) = f_Row(3,atom1) + swderivd_grp(3)mf
1049		#else
1050	<	f(1,atom1) = f(1,atom1) + swderivd_grp(1)mf
1051	<	f(2,atom1) = f(2,atom1) + swderivd_grp(2)mf
1052	<	f(3,atom1) = f(3,atom1) + swderivd_grp(3)mf
1050	>	f(1,atom1) = f(1,atom1) + swderivd_grp(1)mf
1051	>	f(2,atom1) = f(2,atom1) + swderivd_grp(2)mf
1052	>	f(3,atom1) = f(3,atom1) + swderivd_grp(3)mf
1053		#endif
1054	<	enddo
1055	<
1056	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1057	<	atom2=groupListCol(jb)
1058	<	mf = mfactCol(atom2)
1054	>	enddo
1055	>
1056	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1057	>	atom2=groupListCol(jb)
1058	>	mf = mfactCol(atom2)
1059		#ifdef IS_MPI
1060	<	f_Col(1,atom2) = f_Col(1,atom2) - swderivd_grp(1)mf
1061	<	f_Col(2,atom2) = f_Col(2,atom2) - swderivd_grp(2)mf
1062	<	f_Col(3,atom2) = f_Col(3,atom2) - swderivd_grp(3)mf
1060	>	f_Col(1,atom2) = f_Col(1,atom2) - swderivd_grp(1)mf
1061	>	f_Col(2,atom2) = f_Col(2,atom2) - swderivd_grp(2)mf
1062	>	f_Col(3,atom2) = f_Col(3,atom2) - swderivd_grp(3)mf
1063		#else
1064	<	f(1,atom2) = f(1,atom2) - swderivd_grp(1)mf
1065	<	f(2,atom2) = f(2,atom2) - swderivd_grp(2)mf
1066	<	f(3,atom2) = f(3,atom2) - swderivd_grp(3)mf
1064	>	f(1,atom2) = f(1,atom2) - swderivd_grp(1)mf
1065	>	f(2,atom2) = f(2,atom2) - swderivd_grp(2)mf
1066	>	f(3,atom2) = f(3,atom2) - swderivd_grp(3)mf
1067		#endif
1068	<	enddo
1069	<	endif
1070	<
1071	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1068	>	enddo
1069	>	endif
1070	>
1071	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1072	>	endif
1073		endif
1074	<	end if
1074	>	endif
1075		enddo
1076	<
1076	>
1077		enddo outer
1078
1079		if (update_nlist) then
#	Line 1108 \| Line 1178 \| contains
1178		endif
1179
1180
1181	<	!!$ if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1181	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1182
1183		! loop over the excludes to accumulate RF stuff we've
1184		! left out of the normal pair loop
#	Line 1132 \| Line 1202 \| contains
1202		#endif
1203		endif
1204		enddo
1205	<	!!$ endif
1205	>	endif
1206		enddo
1207		endif
1208
#	Line 1162 \| Line 1232 \| contains
1232		end subroutine do_force_loop
1233
1234		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1235	<	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1235	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1236
1237		real( kind = dp ) :: vpair, sw
1238		real( kind = dp ), dimension(LR_POT_TYPES) :: pot
#	Line 1179 \| Line 1249 \| contains
1249		real ( kind = dp ), intent(inout) :: r_grp
1250		real ( kind = dp ), intent(inout) :: d(3)
1251		real ( kind = dp ), intent(inout) :: d_grp(3)
1252	+	real ( kind = dp ), intent(inout) :: rCut
1253		real ( kind = dp ) :: r
1254		integer :: me_i, me_j
1255
#	Line 1199 \| Line 1270 \| contains
1270		iHash = InteractionHash(me_i, me_j)
1271
1272		if ( iand(iHash, LJ_PAIR).ne.0 ) then
1273	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1273	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1274		pot(VDW_POT), f, do_pot)
1275		endif
1276
1277		if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1278	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1278	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1279		pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1280		endif
1281
#	Line 1224 \| Line 1295 \| contains
1295		endif
1296
1297		if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1298	<	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1298	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1299		pot(VDW_POT), A, f, t, do_pot)
1300		endif
1301
#	Line 1241 \| Line 1312 \| contains
1312		if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1313		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1314		pot(VDW_POT), A, f, t, do_pot)
1315	+	endif
1316	+
1317	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1318	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1319	+	pot(METALLIC_POT), f, do_pot)
1320		endif
1321	+
1322	+
1323
1324		end subroutine do_pair
1325
1326	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1326	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1327		do_pot, do_stress, eFrame, A, f, t, pot)
1328
1329		real( kind = dp ) :: sw
#	Line 1257 \| Line 1335 \| contains
1335
1336		logical, intent(inout) :: do_pot, do_stress
1337		integer, intent(in) :: i, j
1338	<	real ( kind = dp ), intent(inout) :: rijsq, rcijsq
1338	>	real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut
1339		real ( kind = dp ) :: r, rc
1340		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1341
#	Line 1276 \| Line 1354 \| contains
1354		iHash = InteractionHash(me_i, me_j)
1355
1356		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1357	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1357	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1358	>	endif
1359	>
1360	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1361	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1362		endif
1363
1364		end subroutine do_prepair
#	Line 1289 \| Line 1371 \| contains
1371		if (FF_uses_EAM .and. SIM_uses_EAM) then
1372		call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1373		endif
1374	+	if (FF_uses_SC .and. SIM_uses_SC) then
1375	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1376	+	endif
1377
1378
1379		end subroutine do_preforce
#	Line 1379 \| Line 1464 \| contains
1464		call clean_EAM()
1465		endif
1466
1382	–	rf = 0.0_dp
1467		tau_Temp = 0.0_dp
1468		virial_Temp = 0.0_dp
1469		end subroutine zero_work_arrays
#	Line 1473 \| Line 1557 \| contains
1557
1558		function FF_RequiresPrepairCalc() result(doesit)
1559		logical :: doesit
1560	<	doesit = FF_uses_EAM
1560	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1561	>	.or. FF_uses_MEAM
1562		end function FF_RequiresPrepairCalc
1563
1564		#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 2715 by chrisfen, Sun Apr 16 02:51:16 2006 UTC

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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 2715 by chrisfen, Sun Apr 16 02:51:16 2006 UTC