[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/do

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 887 by mmeineke, Fri Dec 19 17:25:00 2003 UTC vs.
Revision 1131 by tim, Thu Apr 22 21:33:55 2004 UTC

#	Line 4 \| Line 4
4
5		!! @author Charles F. Vardeman II
6		!! @author Matthew Meineke
7	<	!! @version $Id: do_Forces.F90,v 1.39 2003-12-19 17:25:00 mmeineke Exp $, $Date: 2003-12-19 17:25:00 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $
7	>	!! @version $Id: do_Forces.F90,v 1.50 2004-04-22 21:33:55 tim Exp $, $Date: 2004-04-22 21:33:55 $, $Name: not supported by cvs2svn $, $Revision: 1.50 $
8
9		module do_Forces
10		use force_globals
#	Line 15 \| Line 15 \| module do_Forces
15		use lj
16		use sticky_pair
17		use dipole_dipole
18	+	use charge_charge
19		use reaction_field
20		use gb_pair
21		use vector_class
#	Line 30 \| Line 31 \| module do_Forces
31		#define __FORTRAN90
32		#include "fForceField.h"
33
34	<	logical, save :: do_forces_initialized = .false., haveRlist = .false.
34	>	logical, save :: haveRlist = .false.
35	>	logical, save :: haveNeighborList = .false.
36		logical, save :: havePolicies = .false.
37	+	logical, save :: haveSIMvariables = .false.
38	+	logical, save :: havePropertyMap = .false.
39	+	logical, save :: haveSaneForceField = .false.
40		logical, save :: FF_uses_LJ
41		logical, save :: FF_uses_sticky
42	+	logical, save :: FF_uses_charges
43		logical, save :: FF_uses_dipoles
44		logical, save :: FF_uses_RF
45		logical, save :: FF_uses_GB
46		logical, save :: FF_uses_EAM
47	+	logical, save :: SIM_uses_LJ
48	+	logical, save :: SIM_uses_sticky
49	+	logical, save :: SIM_uses_charges
50	+	logical, save :: SIM_uses_dipoles
51	+	logical, save :: SIM_uses_RF
52	+	logical, save :: SIM_uses_GB
53	+	logical, save :: SIM_uses_EAM
54	+	logical, save :: SIM_requires_postpair_calc
55	+	logical, save :: SIM_requires_prepair_calc
56	+	logical, save :: SIM_uses_directional_atoms
57	+	logical, save :: SIM_uses_PBC
58
59		real(kind=dp), save :: rlist, rlistsq
60
#	Line 45 \| Line 62 \| module do_Forces
62		public :: do_force_loop
63		public :: setRlistDF
64
65	+
66		#ifdef PROFILE
67		public :: getforcetime
68		real, save :: forceTime = 0
69		real :: forceTimeInitial, forceTimeFinal
70	+	integer :: nLoops
71		#endif
72
73	+	type :: Properties
74	+	logical :: is_lj = .false.
75	+	logical :: is_sticky = .false.
76	+	logical :: is_dp = .false.
77	+	logical :: is_gb = .false.
78	+	logical :: is_eam = .false.
79	+	logical :: is_charge = .false.
80	+	real(kind=DP) :: charge = 0.0_DP
81	+	real(kind=DP) :: dipole_moment = 0.0_DP
82	+	end type Properties
83	+
84	+	type(Properties), dimension(:),allocatable :: PropertyMap
85	+
86		contains
87
88		subroutine setRlistDF( this_rlist )
#	Line 61 \| Line 93 \| contains
93		rlistsq = rlist * rlist
94
95		haveRlist = .true.
64	–	if( havePolicies ) do_forces_initialized = .true.
96
97		end subroutine setRlistDF
98	+
99	+	subroutine createPropertyMap(status)
100	+	integer :: nAtypes
101	+	integer :: status
102	+	integer :: i
103	+	logical :: thisProperty
104	+	real (kind=DP) :: thisDPproperty
105	+
106	+	status = 0
107	+
108	+	nAtypes = getSize(atypes)
109	+
110	+	if (nAtypes == 0) then
111	+	status = -1
112	+	return
113	+	end if
114	+
115	+	if (.not. allocated(PropertyMap)) then
116	+	allocate(PropertyMap(nAtypes))
117	+	endif
118	+
119	+	do i = 1, nAtypes
120	+	call getElementProperty(atypes, i, "is_LJ", thisProperty)
121	+	PropertyMap(i)%is_LJ = thisProperty
122	+
123	+	call getElementProperty(atypes, i, "is_Charge", thisProperty)
124	+	PropertyMap(i)%is_Charge = thisProperty
125	+
126	+	if (thisProperty) then
127	+	call getElementProperty(atypes, i, "charge", thisDPproperty)
128	+	PropertyMap(i)%charge = thisDPproperty
129	+	endif
130	+
131	+	call getElementProperty(atypes, i, "is_DP", thisProperty)
132	+	PropertyMap(i)%is_DP = thisProperty
133	+
134	+	if (thisProperty) then
135	+	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
136	+	PropertyMap(i)%dipole_moment = thisDPproperty
137	+	endif
138	+
139	+	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
140	+	PropertyMap(i)%is_Sticky = thisProperty
141	+	call getElementProperty(atypes, i, "is_GB", thisProperty)
142	+	PropertyMap(i)%is_GB = thisProperty
143	+	call getElementProperty(atypes, i, "is_EAM", thisProperty)
144	+	PropertyMap(i)%is_EAM = thisProperty
145	+	end do
146	+
147	+	havePropertyMap = .true.
148	+
149	+	end subroutine createPropertyMap
150	+
151	+	subroutine setSimVariables()
152	+	SIM_uses_LJ = SimUsesLJ()
153	+	SIM_uses_sticky = SimUsesSticky()
154	+	SIM_uses_charges = SimUsesCharges()
155	+	SIM_uses_dipoles = SimUsesDipoles()
156	+	SIM_uses_RF = SimUsesRF()
157	+	SIM_uses_GB = SimUsesGB()
158	+	SIM_uses_EAM = SimUsesEAM()
159	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
160	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
161	+	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
162	+	SIM_uses_PBC = SimUsesPBC()
163	+
164	+	haveSIMvariables = .true.
165	+
166	+	return
167	+	end subroutine setSimVariables
168
169	+	subroutine doReadyCheck(error)
170	+	integer, intent(out) :: error
171	+
172	+	integer :: myStatus
173	+
174	+	error = 0
175	+
176	+	if (.not. havePropertyMap) then
177	+
178	+	myStatus = 0
179	+
180	+	call createPropertyMap(myStatus)
181	+
182	+	if (myStatus .ne. 0) then
183	+	write(default_error, *) 'createPropertyMap failed in do_Forces!'
184	+	error = -1
185	+	return
186	+	endif
187	+	endif
188	+
189	+	if (.not. haveSIMvariables) then
190	+	call setSimVariables()
191	+	endif
192	+
193	+	if (.not. haveRlist) then
194	+	write(default_error, *) 'rList has not been set in do_Forces!'
195	+	error = -1
196	+	return
197	+	endif
198	+
199	+	if (SIM_uses_LJ .and. FF_uses_LJ) then
200	+	if (.not. havePolicies) then
201	+	write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!'
202	+	error = -1
203	+	return
204	+	endif
205	+	endif
206	+
207	+	if (.not. haveNeighborList) then
208	+	write(default_error, *) 'neighbor list has not been initialized in do_Forces!'
209	+	error = -1
210	+	return
211	+	end if
212	+
213	+	if (.not. haveSaneForceField) then
214	+	write(default_error, *) 'Force Field is not sane in do_Forces!'
215	+	error = -1
216	+	return
217	+	end if
218	+
219	+	#ifdef IS_MPI
220	+	if (.not. isMPISimSet()) then
221	+	write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
222	+	error = -1
223	+	return
224	+	endif
225	+	#endif
226	+	return
227	+	end subroutine doReadyCheck
228	+
229	+
230		subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
231
232		integer, intent(in) :: LJMIXPOLICY
#	Line 89 \| Line 251 \| contains
251
252		FF_uses_LJ = .false.
253		FF_uses_sticky = .false.
254	+	FF_uses_charges = .false.
255		FF_uses_dipoles = .false.
256		FF_uses_GB = .false.
257		FF_uses_EAM = .false.
258
259		call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
260		if (nMatches .gt. 0) FF_uses_LJ = .true.
261	<
261	>
262	>	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
263	>	if (nMatches .gt. 0) FF_uses_charges = .true.
264	>
265		call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
266		if (nMatches .gt. 0) FF_uses_dipoles = .true.
267
#	Line 109 \| Line 275 \| contains
275		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
276		if (nMatches .gt. 0) FF_uses_EAM = .true.
277
278	+	!! Assume sanity (for the sake of argument)
279	+	haveSaneForceField = .true.
280	+
281		!! check to make sure the FF_uses_RF setting makes sense
282
283		if (FF_uses_dipoles) then
#	Line 120 \| Line 289 \| contains
289		if (FF_uses_RF) then
290		write(default_error,*) 'Using Reaction Field with no dipoles? Huh?'
291		thisStat = -1
292	+	haveSaneForceField = .false.
293		return
294		endif
295		endif
#	Line 134 \| Line 304 \| contains
304		case default
305		write(default_error,*) 'unknown LJ Mixing Policy!'
306		thisStat = -1
307	+	haveSaneForceField = .false.
308		return
309		end select
310		if (my_status /= 0) then
311		thisStat = -1
312	+	haveSaneForceField = .false.
313		return
314		end if
315	+	havePolicies = .true.
316		endif
317
318		if (FF_uses_sticky) then
319		call check_sticky_FF(my_status)
320		if (my_status /= 0) then
321		thisStat = -1
322	+	haveSaneForceField = .false.
323		return
324		end if
325		endif
#	Line 154 \| Line 328 \| contains
328		if (FF_uses_EAM) then
329		call init_EAM_FF(my_status)
330		if (my_status /= 0) then
331	<	write(,) "init_EAM_FF returned a bad status"
331	>	write(default_error, *) "init_EAM_FF returned a bad status"
332		thisStat = -1
333	+	haveSaneForceField = .false.
334		return
335		end if
336		endif
337
163	–
164	–
338		if (FF_uses_GB) then
339		call check_gb_pair_FF(my_status)
340		if (my_status .ne. 0) then
341		thisStat = -1
342	+	haveSaneForceField = .false.
343		return
344		endif
345		endif
346
347		if (FF_uses_GB .and. FF_uses_LJ) then
348		endif
349	<	if (.not. do_forces_initialized) then
349	>	if (.not. haveNeighborList) then
350		!! Create neighbor lists
351	<	call expandNeighborList(getNlocal(), my_status)
351	>	call expandNeighborList(nLocal, my_status)
352		if (my_Status /= 0) then
353		write(default_error,*) "SimSetup: ExpandNeighborList returned error."
354		thisStat = -1
355		return
356		endif
357	+	haveNeighborList = .true.
358		endif
359
185	–
186	–	havePolicies = .true.
187	–	if( haveRlist ) do_forces_initialized = .true.
188	–
360		end subroutine init_FF
361
362
#	Line 194 \| Line 365 \| contains
365		subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, &
366		error)
367		!! Position array provided by C, dimensioned by getNlocal
368	<	real ( kind = dp ), dimension(3,getNlocal()) :: q
368	>	real ( kind = dp ), dimension(3,nLocal) :: q
369		!! Rotation Matrix for each long range particle in simulation.
370	<	real( kind = dp), dimension(9,getNlocal()) :: A
370	>	real( kind = dp), dimension(9,nLocal) :: A
371		!! Unit vectors for dipoles (lab frame)
372	<	real( kind = dp ), dimension(3,getNlocal()) :: u_l
373	<	!! Force array provided by C, dimensioned by getNlocal
374	<	real ( kind = dp ), dimension(3,getNlocal()) :: f
372	>	real( kind = dp ), dimension(3,nLocal) :: u_l
373	>	!! Force array provided by C, dimensioned by getNlocal
374	>	real ( kind = dp ), dimension(3,nLocal) :: f
375		!! Torsion array provided by C, dimensioned by getNlocal
376	<	real( kind = dp ), dimension(3,getNlocal()) :: t
376	>	real( kind = dp ), dimension(3,nLocal) :: t
377	>
378		!! Stress Tensor
379		real( kind = dp), dimension(9) :: tau
380		real ( kind = dp ) :: pot
#	Line 215 \| Line 387 \| contains
387		integer :: ncol
388		integer :: nprocs
389		#endif
218	–	integer :: nlocal
390		integer :: natoms
391		logical :: update_nlist
392		integer :: i, j, jbeg, jend, jnab
#	Line 223 \| Line 394 \| contains
394		real( kind = DP ) :: rijsq
395		real(kind=dp),dimension(3) :: d
396		real(kind=dp) :: rfpot, mu_i, virial
397	<	integer :: me_i
397	>	integer :: me_i, me_j
398		logical :: is_dp_i
399		integer :: neighborListSize
400		integer :: listerror, error
401		integer :: localError
402	+	integer :: propPack_i, propPack_j
403
404		real(kind=dp) :: listSkin = 1.0
405
#	Line 235 \| Line 407 \| contains
407
408		#ifdef IS_MPI
409		pot_local = 0.0_dp
238	–	nlocal = getNlocal()
410		nrow = getNrow(plan_row)
411		ncol = getNcol(plan_col)
412		#else
242	–	nlocal = getNlocal()
413		natoms = nlocal
414		#endif
415
416	<	call check_initialization(localError)
416	>	call doReadyCheck(localError)
417		if ( localError .ne. 0 ) then
418	<	call handleError("do_force_loop","Not Initialized")
418	>	call handleError("do_force_loop", "Not Initialized")
419		error = -1
420		return
421		end if
422		call zero_work_arrays()
423
424	+
425		do_pot = do_pot_c
426		do_stress = do_stress_c
427
257	–
428		! Gather all information needed by all force loops:
429
430		#ifdef IS_MPI
#	Line 262 \| Line 432 \| contains
432		call gather(q,q_Row,plan_row3d)
433		call gather(q,q_Col,plan_col3d)
434
435	<	if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
435	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
436		call gather(u_l,u_l_Row,plan_row3d)
437		call gather(u_l,u_l_Col,plan_col3d)
438
#	Line 278 \| Line 448 \| contains
448		nloops = nloops + 1
449		#endif
450
451	<	if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
451	>	if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
452		!! See if we need to update neighbor lists
453		call checkNeighborList(nlocal, q, listSkin, update_nlist)
454		!! if_mpi_gather_stuff_for_prepair
#	Line 450 \| Line 620 \| contains
620		nlist = 0
621
622		do i = 1, nrow
623	+
624		point(i) = nlist + 1
625
626		inner: do j = 1, ncol
#	Line 598 \| Line 769 \| contains
769		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
770		end do
771
772	<	if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
772	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
773		t_temp = 0.0_dp
774		call scatter(t_Row,t_temp,plan_row3d)
775		do i = 1,nlocal
#	Line 632 \| Line 803 \| contains
803		endif
804		#endif
805
806	<	if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then
806	>	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
807
808	<	if (FF_uses_RF .and. SimUsesRF()) then
809	<
808	>	if (FF_uses_RF .and. SIM_uses_RF) then
809	>
810		#ifdef IS_MPI
811		call scatter(rf_Row,rf,plan_row3d)
812		call scatter(rf_Col,rf_Temp,plan_col3d)
#	Line 644 \| Line 815 \| contains
815		end do
816		#endif
817
818	<	do i = 1, getNlocal()
818	>	do i = 1, nLocal
819
820		rfpot = 0.0_DP
821		#ifdef IS_MPI
#	Line 652 \| Line 823 \| contains
823		#else
824		me_i = atid(i)
825		#endif
826	<	call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
827	<	if ( is_DP_i ) then
828	<	call getElementProperty(atypes, me_i, "dipole_moment", mu_i)
826	>
827	>	if (PropertyMap(me_i)%is_DP) then
828	>
829	>	mu_i = PropertyMap(me_i)%dipole_moment
830	>
831		!! The reaction field needs to include a self contribution
832		!! to the field:
833	<	call accumulate_self_rf(i, mu_i, u_l)
833	>	call accumulate_self_rf(i, mu_i, u_l)
834		!! Get the reaction field contribution to the
835		!! potential and torques:
836		call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
#	Line 698 \| Line 871 \| contains
871		#endif
872
873
701	–
874		end subroutine do_force_loop
875
876		subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
877
878		real( kind = dp ) :: pot
879	<	real( kind = dp ), dimension(3,getNlocal()) :: u_l
880	<	real (kind=dp), dimension(9,getNlocal()) :: A
881	<	real (kind=dp), dimension(3,getNlocal()) :: f
882	<	real (kind=dp), dimension(3,getNlocal()) :: t
879	>	real( kind = dp ), dimension(3,nLocal) :: u_l
880	>	real (kind=dp), dimension(9,nLocal) :: A
881	>	real (kind=dp), dimension(3,nLocal) :: f
882	>	real (kind=dp), dimension(3,nLocal) :: t
883
884		logical, intent(inout) :: do_pot, do_stress
885		integer, intent(in) :: i, j
886		real ( kind = dp ), intent(inout) :: rijsq
887		real ( kind = dp ) :: r
888		real ( kind = dp ), intent(inout) :: d(3)
717	–	logical :: is_LJ_i, is_LJ_j
718	–	logical :: is_DP_i, is_DP_j
719	–	logical :: is_GB_i, is_GB_j
720	–	logical :: is_EAM_i,is_EAM_j
721	–	logical :: is_Sticky_i, is_Sticky_j
889		integer :: me_i, me_j
890
891	+
892		r = sqrt(rijsq)
893
894		#ifdef IS_MPI
895		if (tagRow(i) .eq. tagColumn(j)) then
896		write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
897		endif
730	–
898		me_i = atid_row(i)
899		me_j = atid_col(j)
733	–
900		#else
735	–
901		me_i = atid(i)
902		me_j = atid(j)
738	–
903		#endif
904	<
905	<	if (FF_uses_LJ .and. SimUsesLJ()) then
906	<	call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i)
907	<	call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j)
908	<
909	<	if ( is_LJ_i .and. is_LJ_j ) &
910	<	call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
904	>
905	>	if (FF_uses_LJ .and. SIM_uses_LJ) then
906	>
907	>	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
908	>	call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
909	>	endif
910	>
911		endif
912	<
913	<	if (FF_uses_dipoles .and. SimUsesDipoles()) then
750	<	call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
751	<	call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
912	>
913	>	if (FF_uses_charges .and. SIM_uses_charges) then
914
915	<	if ( is_DP_i .and. is_DP_j ) then
915	>	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
916	>	call do_charge_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
917	>	endif
918	>
919	>	endif
920	>
921	>	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
922	>
923	>	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
924		call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
925		do_pot, do_stress)
926	<	if (FF_uses_RF .and. SimUsesRF()) then
926	>	if (FF_uses_RF .and. SIM_uses_RF) then
927		call accumulate_rf(i, j, r, u_l)
928		call rf_correct_forces(i, j, d, r, u_l, f, do_stress)
929	<	endif
760	<
929	>	endif
930		endif
931	+
932		endif
933
934	<	if (FF_uses_Sticky .and. SimUsesSticky()) then
934	>	if (FF_uses_Sticky .and. SIM_uses_sticky) then
935
936	<	call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
767	<	call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
768	<
769	<	if ( is_Sticky_i .and. is_Sticky_j ) then
936	>	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
937		call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, &
938		do_pot, do_stress)
939		endif
940	+
941		endif
942
943
944	<	if (FF_uses_GB .and. SimUsesGB()) then
777	<
778	<
779	<	call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
780	<	call getElementProperty(atypes, me_j, "is_GB", is_GB_j)
944	>	if (FF_uses_GB .and. SIM_uses_GB) then
945
946	<	if ( is_GB_i .and. is_GB_j ) then
946	>	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
947		call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, &
948		do_pot, do_stress)
949		endif
950	+
951		endif
952	<
952	>
953	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
954	>
955	>	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
956	>	call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
957	>	endif
958	>
959	>	endif
960
789	–
790	–	if (FF_uses_EAM .and. SimUsesEAM()) then
791	–	call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
792	–	call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
793	–
794	–	if ( is_EAM_i .and. is_EAM_j ) &
795	–	call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
796	–	endif
797	–
798	–
799	–
800	–
961		end subroutine do_pair
962
963
964
965		subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
966		real( kind = dp ) :: pot
967	<	real( kind = dp ), dimension(3,getNlocal()) :: u_l
968	<	real (kind=dp), dimension(9,getNlocal()) :: A
969	<	real (kind=dp), dimension(3,getNlocal()) :: f
970	<	real (kind=dp), dimension(3,getNlocal()) :: t
967	>	real( kind = dp ), dimension(3,nLocal) :: u_l
968	>	real (kind=dp), dimension(9,nLocal) :: A
969	>	real (kind=dp), dimension(3,nLocal) :: f
970	>	real (kind=dp), dimension(3,nLocal) :: t
971
972		logical, intent(inout) :: do_pot, do_stress
973		integer, intent(in) :: i, j
#	Line 837 \| Line 997 \| contains
997
998		#endif
999
1000	<	if (FF_uses_EAM .and. SimUsesEAM()) then
1001	<	call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
1002	<	call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
843	<
844	<	if ( is_EAM_i .and. is_EAM_j ) &
1000	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1001	>
1002	>	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1003		call calc_EAM_prepair_rho(i, j, d, r, rijsq )
846	–	endif
1004
1005	+	endif
1006	+
1007		end subroutine do_prepair
1008
1009
#	Line 854 \| Line 1013 \| contains
1013		integer :: nlocal
1014		real( kind = dp ) :: pot
1015
1016	<	if (FF_uses_EAM .and. SimUsesEAM()) then
1016	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1017		call calc_EAM_preforce_Frho(nlocal,pot)
1018		endif
1019
#	Line 873 \| Line 1032 \| contains
1032		d(1:3) = q_j(1:3) - q_i(1:3)
1033
1034		! Wrap back into periodic box if necessary
1035	<	if ( SimUsesPBC() ) then
1035	>	if ( SIM_uses_PBC ) then
1036
1037		if( .not.boxIsOrthorhombic ) then
1038		! calc the scaled coordinates.
#	Line 912 \| Line 1071 \| contains
1071		r_sq = dot_product(d,d)
1072
1073		end subroutine get_interatomic_vector
915	–
916	–	subroutine check_initialization(error)
917	–	integer, intent(out) :: error
918	–
919	–	error = 0
920	–	! Make sure we are properly initialized.
921	–	if (.not. do_forces_initialized) then
922	–	write(,) "Forces not initialized"
923	–	error = -1
924	–	return
925	–	endif
926	–
927	–	#ifdef IS_MPI
928	–	if (.not. isMPISimSet()) then
929	–	write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
930	–	error = -1
931	–	return
932	–	endif
933	–	#endif
934	–
935	–	return
936	–	end subroutine check_initialization
937	–
1074
1075		subroutine zero_work_arrays()
1076
#	Line 968 \| Line 1104 \| contains
1104		#endif
1105
1106
1107	<	if (FF_uses_EAM .and. SimUsesEAM()) then
1107	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1108		call clean_EAM()
1109		endif
1110
#	Line 1089 \| Line 1225 \| contains
1225		end function FF_RequiresPostpairCalc
1226
1227		#ifdef PROFILE
1228	<	function getforcetime() return(totalforcetime)
1228	>	function getforcetime() result(totalforcetime)
1229		real(kind=dp) :: totalforcetime
1230		totalforcetime = forcetime
1231		end function getforcetime

Diff Legend

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents): Revision 887 by mmeineke, Fri Dec 19 17:25:00 2003 UTC vs. Revision 1131 by tim, Thu Apr 22 21:33:55 2004 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 887 by mmeineke, Fri Dec 19 17:25:00 2003 UTC vs.
Revision 1131 by tim, Thu Apr 22 21:33:55 2004 UTC