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

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2407 by chrisfen, Wed Nov 2 20:35:34 2005 UTC vs.
Revision 2917 by chrisfen, Mon Jul 3 13:18:43 2006 UTC

#	Line 45 \| Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.66 2005-11-02 20:35:34 chrisfen Exp $, $Date: 2005-11-02 20:35:34 $, $Name: not supported by cvs2svn $, $Revision: 1.66 $
48	>	!! @version $Id: doForces.F90,v 1.84 2006-07-03 13:18:43 chrisfen Exp $, $Date: 2006-07-03 13:18:43 $, $Name: not supported by cvs2svn $, $Revision: 1.84 $
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 71 \| Line 72 \| module doForces
72		PRIVATE
73
74		#define __FORTRAN90
74	–	#include "UseTheForce/fSwitchingFunction.h"
75		#include "UseTheForce/fCutoffPolicy.h"
76		#include "UseTheForce/DarkSide/fInteractionMap.h"
77		#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
78
79	–
79		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
80		INTEGER, PARAMETER:: PAIR_LOOP = 2
81
#	Line 86 \| Line 85 \| module doForces
85		logical, save :: haveInteractionHash = .false.
86		logical, save :: haveGtypeCutoffMap = .false.
87		logical, save :: haveDefaultCutoffs = .false.
88	<	logical, save :: haveRlist = .false.
88	>	logical, save :: haveSkinThickness = .false.
89	>	logical, save :: haveElectrostaticSummationMethod = .false.
90	>	logical, save :: haveCutoffPolicy = .false.
91	>	logical, save :: VisitCutoffsAfterComputing = .false.
92	>	logical, save :: do_box_dipole = .false.
93
94		logical, save :: FF_uses_DirectionalAtoms
95		logical, save :: FF_uses_Dipoles
96		logical, save :: FF_uses_GayBerne
97		logical, save :: FF_uses_EAM
98	+	logical, save :: FF_uses_SC
99	+	logical, save :: FF_uses_MEAM
100	+
101
102		logical, save :: SIM_uses_DirectionalAtoms
103		logical, save :: SIM_uses_EAM
104	+	logical, save :: SIM_uses_SC
105	+	logical, save :: SIM_uses_MEAM
106		logical, save :: SIM_requires_postpair_calc
107		logical, save :: SIM_requires_prepair_calc
108		logical, save :: SIM_uses_PBC
109
110		integer, save :: electrostaticSummationMethod
111	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
112
113	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
114	+	real(kind=dp), save :: skinThickness
115	+	logical, save :: defaultDoShift
116	+
117		public :: init_FF
118	<	public :: setDefaultCutoffs
118	>	public :: setCutoffs
119	>	public :: cWasLame
120	>	public :: setElectrostaticMethod
121	>	public :: setBoxDipole
122	>	public :: getBoxDipole
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
153	<	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
154	<	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
143	<	real(kind=dp),save :: listSkin
144	<
153	>	real(kind=dp), dimension(3) :: boxDipole
154	>
155		contains
156
157	<	subroutine createInteractionHash(status)
157	>	subroutine createInteractionHash()
158		integer :: nAtypes
149	–	integer, intent(out) :: status
159		integer :: i
160		integer :: j
161		integer :: iHash
#	Line 158 \| Line 167 \| contains
167		logical :: i_is_GB
168		logical :: i_is_EAM
169		logical :: i_is_Shape
170	+	logical :: i_is_SC
171	+	logical :: i_is_MEAM
172		logical :: j_is_LJ
173		logical :: j_is_Elect
174		logical :: j_is_Sticky
#	Line 165 \| Line 176 \| contains
176		logical :: j_is_GB
177		logical :: j_is_EAM
178		logical :: j_is_Shape
179	+	logical :: j_is_SC
180	+	logical :: j_is_MEAM
181		real(kind=dp) :: myRcut
182
170	–	status = 0
171	–
183		if (.not. associated(atypes)) then
184	<	call handleError("atype", "atypes was not present before call of createInteractionHash!")
174	<	status = -1
184	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
185		return
186		endif
187
188		nAtypes = getSize(atypes)
189
190		if (nAtypes == 0) then
191	<	status = -1
191	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
192		return
193		end if
194
#	Line 204 \| Line 214 \| contains
214		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
215		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
216		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
217	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
218	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
219
220		do j = i, nAtypes
221
#	Line 217 \| Line 229 \| contains
229		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
230		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
231		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
232	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
233	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
234
235		if (i_is_LJ .and. j_is_LJ) then
236		iHash = ior(iHash, LJ_PAIR)
#	Line 238 \| Line 252 \| contains
252		iHash = ior(iHash, EAM_PAIR)
253		endif
254
255	+	if (i_is_SC .and. j_is_SC) then
256	+	iHash = ior(iHash, SC_PAIR)
257	+	endif
258	+
259		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
260		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
261		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 257 \| Line 275 \| contains
275		haveInteractionHash = .true.
276		end subroutine createInteractionHash
277
278	<	subroutine createGtypeCutoffMap(stat)
278	>	subroutine createGtypeCutoffMap()
279
262	–	integer, intent(out), optional :: stat
280		logical :: i_is_LJ
281		logical :: i_is_Elect
282		logical :: i_is_Sticky
#	Line 267 \| Line 284 \| contains
284		logical :: i_is_GB
285		logical :: i_is_EAM
286		logical :: i_is_Shape
287	+	logical :: i_is_SC
288		logical :: GtypeFound
289
290		integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend
#	Line 274 \| Line 292 \| contains
292		integer :: nGroupsInRow
293		integer :: nGroupsInCol
294		integer :: nGroupTypesRow,nGroupTypesCol
295	<	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
295	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
296		real(kind=dp) :: biggestAtypeCutoff
297
280	–	stat = 0
298		if (.not. haveInteractionHash) then
299	<	call createInteractionHash(myStatus)
283	<	if (myStatus .ne. 0) then
284	<	write(default_error, *) 'createInteractionHash failed in doForces!'
285	<	stat = -1
286	<	return
287	<	endif
299	>	call createInteractionHash()
300		endif
301		#ifdef IS_MPI
302		nGroupsInRow = getNgroupsInRow(plan_group_row)
#	Line 302 \| Line 314 \| contains
314		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
315		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
316		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
317	<
317	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
318
319		if (haveDefaultCutoffs) then
320		atypeMaxCutoff(i) = defaultRcut
#	Line 335 \| Line 347 \| contains
347		thisRcut = getShapeCut(i)
348		if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
349		endif
350	+	if (i_is_SC) then
351	+	thisRcut = getSCCut(i)
352	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
353	+	endif
354		endif
355	<
340	<
355	>
356		if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
357		biggestAtypeCutoff = atypeMaxCutoff(i)
358		endif
359
360		endif
361		enddo
347	–
348	–
362
363		istart = 1
364		jstart = 1
#	Line 389 \| Line 402 \| contains
402		allocate(groupToGtypeCol(jend))
403		end if
404
405	<	if(.not.associated(groupToGtypeCol)) then
406	<	allocate(groupToGtypeCol(jend))
405	>	if(.not.associated(groupMaxCutoffCol)) then
406	>	allocate(groupMaxCutoffCol(jend))
407		else
408	<	deallocate(groupToGtypeCol)
409	<	allocate(groupToGtypeCol(jend))
408	>	deallocate(groupMaxCutoffCol)
409	>	allocate(groupMaxCutoffCol(jend))
410		end if
411		if(.not.associated(gtypeMaxCutoffCol)) then
412		allocate(gtypeMaxCutoffCol(jend))
#	Line 414 \| Line 427 \| contains
427		!! largest cutoff for any atypes present in this group. We also
428		!! create gtypes at this point.
429
430	<	tol = 1.0d-6
430	>	tol = 1.0e-6_dp
431		nGroupTypesRow = 0
432	<
432	>	nGroupTypesCol = 0
433		do i = istart, iend
434		n_in_i = groupStartRow(i+1) - groupStartRow(i)
435		groupMaxCutoffRow(i) = 0.0_dp
#	Line 431 \| Line 444 \| contains
444		groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
445		endif
446		enddo
434	–
447		if (nGroupTypesRow.eq.0) then
448		nGroupTypesRow = nGroupTypesRow + 1
449		gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
#	Line 494 \| Line 506 \| contains
506		groupMaxCutoffCol => groupMaxCutoffRow
507		#endif
508
497	–
498	–
499	–
500	–
509		!! allocate the gtypeCutoffMap here.
510		allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
511		!! then we do a double loop over all the group TYPES to find the cutoff
512		!! map between groups of two types
513		tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
514
515	<	do i = 1, nGroupTypesRow
515	>	do i = 1, nGroupTypesRow
516		do j = 1, nGroupTypesCol
517
518		select case(cutoffPolicy)
#	Line 519 \| Line 527 \| contains
527		return
528		end select
529		gtypeCutoffMap(i,j)%rcut = thisRcut
530	+
531	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
532	+
533		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
534
535	+	if (.not.haveSkinThickness) then
536	+	skinThickness = 1.0_dp
537	+	endif
538	+
539	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
540	+
541		! sanity check
542
543		if (haveDefaultCutoffs) then
#	Line 533 \| Line 547 \| contains
547		endif
548		enddo
549		enddo
550	+
551		if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
552		if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
553		if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
#	Line 546 \| Line 561 \| contains
561		haveGtypeCutoffMap = .true.
562		end subroutine createGtypeCutoffMap
563
564	<	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
550	<	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
551	<	integer, intent(in) :: cutPolicy
564	>	subroutine setCutoffs(defRcut, defRsw)
565
566	+	real(kind=dp),intent(in) :: defRcut, defRsw
567	+	character(len = statusMsgSize) :: errMsg
568	+	integer :: localError
569	+
570		defaultRcut = defRcut
571		defaultRsw = defRsw
572	<	defaultRlist = defRlist
573	<	cutoffPolicy = cutPolicy
574	<
575	<	haveDefaultCutoffs = .true.
576	<	end subroutine setDefaultCutoffs
572	>
573	>	defaultDoShift = .false.
574	>	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
575	>
576	>	write(errMsg, *) &
577	>	'cutoffRadius and switchingRadius are set to the same', newline &
578	>	// tab, 'value. OOPSE will use shifted ', newline &
579	>	// tab, 'potentials instead of switching functions.'
580	>
581	>	call handleInfo("setCutoffs", errMsg)
582	>
583	>	defaultDoShift = .true.
584	>
585	>	endif
586	>
587	>	localError = 0
588	>	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
589	>	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
590	>	call setCutoffEAM( defaultRcut )
591	>	call setCutoffSC( defaultRcut )
592	>	call set_switch(defaultRsw, defaultRcut)
593	>	call setHmatDangerousRcutValue(defaultRcut)
594	>
595	>	haveDefaultCutoffs = .true.
596	>	haveGtypeCutoffMap = .false.
597
598	<	subroutine setCutoffPolicy(cutPolicy)
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	+
609		integer, intent(in) :: cutPolicy
610	+
611		cutoffPolicy = cutPolicy
612	<	call createGtypeCutoffMap()
612	>	haveCutoffPolicy = .true.
613	>	haveGtypeCutoffMap = .false.
614	>
615		end subroutine setCutoffPolicy
616	+
617	+	subroutine setBoxDipole()
618	+
619	+	do_box_dipole = .true.
620
621	<
569	<	subroutine setSimVariables()
570	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
571	<	SIM_uses_EAM = SimUsesEAM()
572	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
574	<	SIM_uses_PBC = SimUsesPBC()
621	>	end subroutine setBoxDipole
622
623	<	haveSIMvariables = .true.
623	>	subroutine getBoxDipole( box_dipole )
624
625	<	return
579	<	end subroutine setSimVariables
625	>	real(kind=dp), intent(inout), dimension(3) :: box_dipole
626
627	+	box_dipole = boxDipole
628	+
629	+	end subroutine getBoxDipole
630	+
631	+	subroutine setElectrostaticMethod( thisESM )
632	+
633	+	integer, intent(in) :: thisESM
634	+
635	+	electrostaticSummationMethod = thisESM
636	+	haveElectrostaticSummationMethod = .true.
637	+
638	+	end subroutine setElectrostaticMethod
639	+
640	+	subroutine setSkinThickness( thisSkin )
641	+
642	+	real(kind=dp), intent(in) :: thisSkin
643	+
644	+	skinThickness = thisSkin
645	+	haveSkinThickness = .true.
646	+	haveGtypeCutoffMap = .false.
647	+
648	+	end subroutine setSkinThickness
649	+
650	+	subroutine setSimVariables()
651	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
652	+	SIM_uses_EAM = SimUsesEAM()
653	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
654	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
655	+	SIM_uses_PBC = SimUsesPBC()
656	+	SIM_uses_SC = SimUsesSC()
657	+
658	+	haveSIMvariables = .true.
659	+
660	+	return
661	+	end subroutine setSimVariables
662	+
663		subroutine doReadyCheck(error)
664		integer, intent(out) :: error
583	–
665		integer :: myStatus
666
667		error = 0
668
669		if (.not. haveInteractionHash) then
670	<	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
670	>	call createInteractionHash()
671		endif
672
673		if (.not. haveGtypeCutoffMap) then
674	<	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
674	>	call createGtypeCutoffMap()
675		endif
676
677	+	if (VisitCutoffsAfterComputing) then
678	+	call set_switch(largestRcut, largestRcut)
679	+	call setHmatDangerousRcutValue(largestRcut)
680	+	call setCutoffEAM(largestRcut)
681	+	call setCutoffSC(largestRcut)
682	+	VisitCutoffsAfterComputing = .false.
683	+	endif
684	+
685		if (.not. haveSIMvariables) then
686		call setSimVariables()
687		endif
688
612	–	! if (.not. haveRlist) then
613	–	! write(default_error, *) 'rList has not been set in doForces!'
614	–	! error = -1
615	–	! return
616	–	! endif
617	–
689		if (.not. haveNeighborList) then
690		write(default_error, *) 'neighbor list has not been initialized in doForces!'
691		error = -1
692		return
693		end if
694	<
694	>
695		if (.not. haveSaneForceField) then
696		write(default_error, *) 'Force Field is not sane in doForces!'
697		error = -1
698		return
699		end if
700	<
700	>
701		#ifdef IS_MPI
702		if (.not. isMPISimSet()) then
703		write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
#	Line 638 \| Line 709 \| contains
709		end subroutine doReadyCheck
710
711
712	<	subroutine init_FF(thisESM, thisStat)
712	>	subroutine init_FF(thisStat)
713
643	–	integer, intent(in) :: thisESM
714		integer, intent(out) :: thisStat
715		integer :: my_status, nMatches
716		integer, pointer :: MatchList(:) => null()
#	Line 648 \| Line 718 \| contains
718		!! assume things are copacetic, unless they aren't
719		thisStat = 0
720
651	–	electrostaticSummationMethod = thisESM
652	–
721		!! init_FF is called after all of the atom types have been
722		!! defined in atype_module using the new_atype subroutine.
723		!!
#	Line 660 \| Line 728 \| contains
728		FF_uses_Dipoles = .false.
729		FF_uses_GayBerne = .false.
730		FF_uses_EAM = .false.
731	+	FF_uses_SC = .false.
732
733		call getMatchingElementList(atypes, "is_Directional", .true., &
734		nMatches, MatchList)
#	Line 676 \| Line 745 \| contains
745		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
746		if (nMatches .gt. 0) FF_uses_EAM = .true.
747
748	+	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
749	+	if (nMatches .gt. 0) FF_uses_SC = .true.
750
751	+
752		haveSaneForceField = .true.
753
754		if (FF_uses_EAM) then
#	Line 745 \| Line 817 \| contains
817		real( kind = DP ) :: sw, dswdr, swderiv, mf
818		real( kind = DP ) :: rVal
819		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
748	–	real(kind=dp), dimension(3) :: fstrs, f2strs
820		real(kind=dp) :: rfpot, mu_i, virial
821	+	real(kind=dp):: rCut
822		integer :: me_i, me_j, n_in_i, n_in_j
823		logical :: is_dp_i
824		integer :: neighborListSize
#	Line 756 \| Line 828 \| contains
828		integer :: loopStart, loopEnd, loop
829		integer :: iHash
830		integer :: i1
831	<
831	>
832	>	!! the variables for the box dipole moment
833	>	#ifdef IS_MPI
834	>	integer :: pChgCount_local
835	>	integer :: nChgCount_local
836	>	real(kind=dp) :: pChg_local
837	>	real(kind=dp) :: nChg_local
838	>	real(kind=dp), dimension(3) :: pChgPos_local
839	>	real(kind=dp), dimension(3) :: nChgPos_local
840	>	real(kind=dp), dimension(3) :: dipVec_local
841	>	#endif
842	>	integer :: pChgCount
843	>	integer :: nChgCount
844	>	real(kind=dp) :: pChg
845	>	real(kind=dp) :: nChg
846	>	real(kind=dp) :: chg_value
847	>	real(kind=dp), dimension(3) :: pChgPos
848	>	real(kind=dp), dimension(3) :: nChgPos
849	>	real(kind=dp), dimension(3) :: dipVec
850	>	real(kind=dp), dimension(3) :: chgVec
851
852	+	!! initialize box dipole variables
853	+	if (do_box_dipole) then
854	+	#ifdef IS_MPI
855	+	pChg_local = 0.0_dp
856	+	nChg_local = 0.0_dp
857	+	pChgCount_local = 0
858	+	nChgCount_local = 0
859	+	do i=1, 3
860	+	pChgPos_local = 0.0_dp
861	+	nChgPos_local = 0.0_dp
862	+	dipVec_local = 0.0_dp
863	+	enddo
864	+	#endif
865	+	pChg = 0.0_dp
866	+	nChg = 0.0_dp
867	+	pChgCount = 0
868	+	nChgCount = 0
869	+	chg_value = 0.0_dp
870	+
871	+	do i=1, 3
872	+	pChgPos(i) = 0.0_dp
873	+	nChgPos(i) = 0.0_dp
874	+	dipVec(i) = 0.0_dp
875	+	chgVec(i) = 0.0_dp
876	+	boxDipole(i) = 0.0_dp
877	+	enddo
878	+	endif
879	+
880		!! initialize local variables
881
882		#ifdef IS_MPI
#	Line 820 \| Line 939 \| contains
939		! (but only on the first time through):
940		if (loop .eq. loopStart) then
941		#ifdef IS_MPI
942	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
942	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
943		update_nlist)
944		#else
945	<	call checkNeighborList(nGroups, q_group, listSkin, &
945	>	call checkNeighborList(nGroups, q_group, skinThickness, &
946		update_nlist)
947		#endif
948		endif
#	Line 903 \| Line 1022 \| contains
1022
1023		list(nlist) = j
1024		endif
1025	<
1025	>
1026		if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
1027
1028	+	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
1029		if (loop .eq. PAIR_LOOP) then
1030	<	vij = 0.0d0
1031	<	fij(1:3) = 0.0d0
1030	>	vij = 0.0_dp
1031	>	fij(1) = 0.0_dp
1032	>	fij(2) = 0.0_dp
1033	>	fij(3) = 0.0_dp
1034		endif
1035
1036	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
915	<	in_switching_region)
1036	>	call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
1037
1038		n_in_j = groupStartCol(j+1) - groupStartCol(j)
1039
#	Line 927 \| Line 1048 \| contains
1048		if (skipThisPair(atom1, atom2)) cycle inner
1049
1050		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1051	<	d_atm(1:3) = d_grp(1:3)
1051	>	d_atm(1) = d_grp(1)
1052	>	d_atm(2) = d_grp(2)
1053	>	d_atm(3) = d_grp(3)
1054		ratmsq = rgrpsq
1055		else
1056		#ifdef IS_MPI
#	Line 942 \| Line 1065 \| contains
1065		if (loop .eq. PREPAIR_LOOP) then
1066		#ifdef IS_MPI
1067		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1068	<	rgrpsq, d_grp, do_pot, do_stress, &
1068	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1069		eFrame, A, f, t, pot_local)
1070		#else
1071		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1072	<	rgrpsq, d_grp, do_pot, do_stress, &
1072	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1073		eFrame, A, f, t, pot)
1074		#endif
1075		else
1076		#ifdef IS_MPI
1077		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1078		do_pot, eFrame, A, f, t, pot_local, vpair, &
1079	<	fpair, d_grp, rgrp, fstrs)
1079	>	fpair, d_grp, rgrp, rCut)
1080		#else
1081		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1082		do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1083	<	d_grp, rgrp, fstrs)
1083	>	d_grp, rgrp, rCut)
1084		#endif
962	–	f2strs(1:3) = f2strs(1:3) + fstrs(1:3)
1085		vij = vij + vpair
1086	<	fij(1:3) = fij(1:3) + fpair(1:3)
1086	>	fij(1) = fij(1) + fpair(1)
1087	>	fij(2) = fij(2) + fpair(2)
1088	>	fij(3) = fij(3) + fpair(3)
1089		endif
1090		enddo inner
1091		enddo
#	Line 1122 \| Line 1246 \| contains
1246
1247		! prevent overcounting of the skips
1248		if (i.lt.j) then
1249	<	call get_interatomic_vector(q(:,i), &
1250	<	q(:,j), d_atm, ratmsq)
1251	<	rVal = dsqrt(ratmsq)
1128	<	call get_switch(ratmsq, sw, dswdr, rVal, group_switch, &
1129	<	in_switching_region)
1249	>	call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1250	>	rVal = sqrt(ratmsq)
1251	>	call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1252		#ifdef IS_MPI
1253		call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1254		vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
#	Line 1137 \| Line 1259 \| contains
1259		endif
1260		enddo
1261		endif
1262	+
1263	+	if (do_box_dipole) then
1264	+	#ifdef IS_MPI
1265	+	call accumulate_box_dipole(i, eFrame, q(:,i), pChg_local, &
1266	+	nChg_local, pChgPos_local, nChgPos_local, dipVec_local, &
1267	+	pChgCount_local, nChgCount_local)
1268	+	#else
1269	+	call accumulate_box_dipole(i, eFrame, q(:,i), pChg, nChg, &
1270	+	pChgPos, nChgPos, dipVec, pChgCount, nChgCount)
1271	+	#endif
1272	+	endif
1273		enddo
1274		endif
1275	<
1275	>
1276		#ifdef IS_MPI
1144	–
1277		if (do_pot) then
1278	<	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1278	>	#ifdef SINGLE_PRECISION
1279	>	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_real,mpi_sum, &
1280		mpi_comm_world,mpi_err)
1281	+	#else
1282	+	call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision, &
1283	+	mpi_sum, mpi_comm_world,mpi_err)
1284	+	#endif
1285		endif
1286
1287		if (do_stress) then
1288	+	#ifdef SINGLE_PRECISION
1289	+	call mpi_allreduce(tau_Temp, tau, 9,mpi_real,mpi_sum, &
1290	+	mpi_comm_world,mpi_err)
1291	+	call mpi_allreduce(virial_Temp, virial,1,mpi_real,mpi_sum, &
1292	+	mpi_comm_world,mpi_err)
1293	+	#else
1294		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1295		mpi_comm_world,mpi_err)
1296		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1297		mpi_comm_world,mpi_err)
1298	+	#endif
1299		endif
1300
1301	+	if (do_box_dipole) then
1302	+
1303	+	#ifdef SINGLE_PRECISION
1304	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_real, mpi_sum, &
1305	+	mpi_comm_world, mpi_err)
1306	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_real, mpi_sum, &
1307	+	mpi_comm_world, mpi_err)
1308	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer, mpi_sum,&
1309	+	mpi_comm_world, mpi_err)
1310	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer, mpi_sum,&
1311	+	mpi_comm_world, mpi_err)
1312	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_real, mpi_sum, &
1313	+	mpi_comm_world, mpi_err)
1314	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_real, mpi_sum, &
1315	+	mpi_comm_world, mpi_err)
1316	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_real, mpi_sum, &
1317	+	mpi_comm_world, mpi_err)
1318	+	#else
1319	+	call mpi_allreduce(pChg_local, pChg, 1, mpi_double_precision, mpi_sum, &
1320	+	mpi_comm_world, mpi_err)
1321	+	call mpi_allreduce(nChg_local, nChg, 1, mpi_double_precision, mpi_sum, &
1322	+	mpi_comm_world, mpi_err)
1323	+	call mpi_allreduce(pChgCount_local, pChgCount, 1, mpi_integer,&
1324	+	mpi_sum, mpi_comm_world, mpi_err)
1325	+	call mpi_allreduce(nChgCount_local, nChgCount, 1, mpi_integer,&
1326	+	mpi_sum, mpi_comm_world, mpi_err)
1327	+	call mpi_allreduce(pChgPos_local, pChgPos, 3, mpi_double_precision, &
1328	+	mpi_sum, mpi_comm_world, mpi_err)
1329	+	call mpi_allreduce(nChgPos_local, nChgPos, 3, mpi_double_precision, &
1330	+	mpi_sum, mpi_comm_world, mpi_err)
1331	+	call mpi_allreduce(dipVec_local, dipVec, 3, mpi_double_precision, &
1332	+	mpi_sum, mpi_comm_world, mpi_err)
1333	+	#endif
1334	+
1335	+	endif
1336	+
1337		#else
1338
1339		if (do_stress) then
#	Line 1162 \| Line 1342 \| contains
1342		endif
1343
1344		#endif
1345	<
1345	>
1346	>	if (do_box_dipole) then
1347	>	! first load the accumulated dipole moment (if dipoles were present)
1348	>	boxDipole(1) = dipVec(1)
1349	>	boxDipole(2) = dipVec(2)
1350	>	boxDipole(3) = dipVec(3)
1351	>
1352	>	! now include the dipole moment due to charges
1353	>	! use the lesser of the positive and negative charge totals
1354	>	if (nChg .le. pChg) then
1355	>	chg_value = nChg
1356	>	else
1357	>	chg_value = pChg
1358	>	endif
1359	>
1360	>	! find the average positions
1361	>	if (pChgCount .gt. 0 .and. nChgCount .gt. 0) then
1362	>	pChgPos = pChgPos / pChgCount
1363	>	nChgPos = nChgPos / nChgCount
1364	>	endif
1365	>
1366	>	! dipole is from the negative to the positive (physics notation)
1367	>	chgVec(1) = pChgPos(1) - nChgPos(1)
1368	>	chgVec(2) = pChgPos(2) - nChgPos(2)
1369	>	chgVec(3) = pChgPos(3) - nChgPos(3)
1370	>
1371	>	boxDipole(1) = boxDipole(1) + chgVec(1) * chg_value
1372	>	boxDipole(2) = boxDipole(2) + chgVec(2) * chg_value
1373	>	boxDipole(3) = boxDipole(3) + chgVec(3) * chg_value
1374	>
1375	>	endif
1376	>
1377		end subroutine do_force_loop
1378
1168	–	!!$ subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1169	–	!!$ eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1379		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1380	<	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, fstrs)
1380	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1381
1382		real( kind = dp ) :: vpair, sw
1383		real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1384		real( kind = dp ), dimension(3) :: fpair
1176	–	real( kind = dp ), dimension(3) :: fstrs
1385		real( kind = dp ), dimension(nLocal) :: mfact
1386		real( kind = dp ), dimension(9,nLocal) :: eFrame
1387		real( kind = dp ), dimension(9,nLocal) :: A
#	Line 1186 \| Line 1394 \| contains
1394		real ( kind = dp ), intent(inout) :: r_grp
1395		real ( kind = dp ), intent(inout) :: d(3)
1396		real ( kind = dp ), intent(inout) :: d_grp(3)
1397	+	real ( kind = dp ), intent(inout) :: rCut
1398		real ( kind = dp ) :: r
1399	+	real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1400		integer :: me_i, me_j
1401	+	integer :: k
1402
1403		integer :: iHash
1404
1405		r = sqrt(rijsq)
1406	<	vpair = 0.0d0
1407	<	fpair(1:3) = 0.0d0
1406	>
1407	>	vpair = 0.0_dp
1408	>	fpair(1:3) = 0.0_dp
1409
1410		#ifdef IS_MPI
1411		me_i = atid_row(i)
#	Line 1206 \| Line 1418 \| contains
1418		iHash = InteractionHash(me_i, me_j)
1419
1420		if ( iand(iHash, LJ_PAIR).ne.0 ) then
1421	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1421	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1422		pot(VDW_POT), f, do_pot)
1423		endif
1424
1425		if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1426	<	!!$ call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1427	<	!!$ pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1216	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1217	<	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, fstrs)
1426	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1427	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1428		endif
1429
1430		if ( iand(iHash, STICKY_PAIR).ne.0 ) then
#	Line 1233 \| Line 1443 \| contains
1443		endif
1444
1445		if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1446	<	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1446	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1447		pot(VDW_POT), A, f, t, do_pot)
1448		endif
1449
#	Line 1251 \| Line 1461 \| contains
1461		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1462		pot(VDW_POT), A, f, t, do_pot)
1463		endif
1464	+
1465	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1466	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1467	+	pot(METALLIC_POT), f, do_pot)
1468	+	endif
1469
1470		end subroutine do_pair
1471
1472	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1472	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1473		do_pot, do_stress, eFrame, A, f, t, pot)
1474
1475		real( kind = dp ) :: sw
#	Line 1266 \| Line 1481 \| contains
1481
1482		logical, intent(inout) :: do_pot, do_stress
1483		integer, intent(in) :: i, j
1484	<	real ( kind = dp ), intent(inout) :: rijsq, rcijsq
1484	>	real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut
1485		real ( kind = dp ) :: r, rc
1486		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1487
1488		integer :: me_i, me_j, iHash
1489
1490		r = sqrt(rijsq)
1491	<
1491	>
1492		#ifdef IS_MPI
1493		me_i = atid_row(i)
1494		me_j = atid_col(j)
#	Line 1285 \| Line 1500 \| contains
1500		iHash = InteractionHash(me_i, me_j)
1501
1502		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1503	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1503	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1504		endif
1505	+
1506	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1507	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1508	+	endif
1509
1510		end subroutine do_prepair
1511
#	Line 1298 \| Line 1517 \| contains
1517		if (FF_uses_EAM .and. SIM_uses_EAM) then
1518		call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1519		endif
1520	<
1521	<
1520	>	if (FF_uses_SC .and. SIM_uses_SC) then
1521	>	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1522	>	endif
1523		end subroutine do_preforce
1524
1525
#	Line 1311 \| Line 1531 \| contains
1531		real( kind = dp ) :: d(3), scaled(3)
1532		integer i
1533
1534	<	d(1:3) = q_j(1:3) - q_i(1:3)
1534	>	d(1) = q_j(1) - q_i(1)
1535	>	d(2) = q_j(2) - q_i(2)
1536	>	d(3) = q_j(3) - q_i(3)
1537
1538		! Wrap back into periodic box if necessary
1539		if ( SIM_uses_PBC ) then
1540
1541		if( .not.boxIsOrthorhombic ) then
1542		! calc the scaled coordinates.
1543	+	! scaled = matmul(HmatInv, d)
1544
1545	<	scaled = matmul(HmatInv, d)
1546	<
1545	>	scaled(1) = HmatInv(1,1)d(1) + HmatInv(1,2)d(2) + HmatInv(1,3)*d(3)
1546	>	scaled(2) = HmatInv(2,1)d(1) + HmatInv(2,2)d(2) + HmatInv(2,3)*d(3)
1547	>	scaled(3) = HmatInv(3,1)d(1) + HmatInv(3,2)d(2) + HmatInv(3,3)*d(3)
1548	>
1549		! wrap the scaled coordinates
1550
1551	<	scaled = scaled - anint(scaled)
1551	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1552	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1553	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1554
1328	–
1555		! calc the wrapped real coordinates from the wrapped scaled
1556		! coordinates
1557	+	! d = matmul(Hmat,scaled)
1558	+	d(1)= Hmat(1,1)scaled(1) + Hmat(1,2)scaled(2) + Hmat(1,3)*scaled(3)
1559	+	d(2)= Hmat(2,1)scaled(1) + Hmat(2,2)scaled(2) + Hmat(2,3)*scaled(3)
1560	+	d(3)= Hmat(3,1)scaled(1) + Hmat(3,2)scaled(2) + Hmat(3,3)*scaled(3)
1561
1332	–	d = matmul(Hmat,scaled)
1333	–
1562		else
1563		! calc the scaled coordinates.
1564
1565	<	do i = 1, 3
1566	<	scaled(i) = d(i) * HmatInv(i,i)
1565	>	scaled(1) = d(1) * HmatInv(1,1)
1566	>	scaled(2) = d(2) * HmatInv(2,2)
1567	>	scaled(3) = d(3) * HmatInv(3,3)
1568	>
1569	>	! wrap the scaled coordinates
1570	>
1571	>	scaled(1) = scaled(1) - anint(scaled(1), kind=dp)
1572	>	scaled(2) = scaled(2) - anint(scaled(2), kind=dp)
1573	>	scaled(3) = scaled(3) - anint(scaled(3), kind=dp)
1574
1575	<	! wrap the scaled coordinates
1575	>	! calc the wrapped real coordinates from the wrapped scaled
1576	>	! coordinates
1577
1578	<	scaled(i) = scaled(i) - anint(scaled(i))
1578	>	d(1) = scaled(1)*Hmat(1,1)
1579	>	d(2) = scaled(2)*Hmat(2,2)
1580	>	d(3) = scaled(3)*Hmat(3,3)
1581
1344	–	! calc the wrapped real coordinates from the wrapped scaled
1345	–	! coordinates
1346	–
1347	–	d(i) = scaled(i)*Hmat(i,i)
1348	–	enddo
1582		endif
1583
1584		endif
1585
1586	<	r_sq = dot_product(d,d)
1586	>	r_sq = d(1)d(1) + d(2)d(2) + d(3)*d(3)
1587
1588		end subroutine get_interatomic_vector
1589
#	Line 1481 \| Line 1714 \| contains
1714
1715		function FF_RequiresPrepairCalc() result(doesit)
1716		logical :: doesit
1717	<	doesit = FF_uses_EAM
1717	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1718	>	.or. FF_uses_MEAM
1719		end function FF_RequiresPrepairCalc
1720
1721		#ifdef PROFILE

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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents): Revision 2407 by chrisfen, Wed Nov 2 20:35:34 2005 UTC vs. Revision 2917 by chrisfen, Mon Jul 3 13:18:43 2006 UTC

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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2407 by chrisfen, Wed Nov 2 20:35:34 2005 UTC vs.
Revision 2917 by chrisfen, Mon Jul 3 13:18:43 2006 UTC