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source: minim.f

Last change on this file was 38d77eb, checked in by baerbaer <baerbaer@…>, 14 years ago

Redirected standard out to logString.

SMMP produced a lot of log messages. This became an issue when run in massively
parallel environments. I replaced all writes to standard out to a write to logString.
The next step is to pass this string to a function that writes the messages to a log
file according to their importance and the chosen log level.

git-svn-id: svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@34 26dc1dd8-5c4e-0410-9ffe-d298b4865968

Property mode set to 100644

File size: 8.0 KB

Rev	Line
[bd2278d]	1	! **************************************************************
	2	!
	3	! This file contains the subroutines: minim,move
	4	!
	5	! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
	6	! Shura Hayryan, Chin-Ku
	7	! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
	8	! Jan H. Meinke, Sandipan Mohanty
	9	!
	10	! **************************************************************
[e40e335]	11
	12
	13	subroutine minim(imin, maxit, eps)
	14
[bd2278d]	15	! ......................................................................
	16	! PURPOSE: Use minimizers
	17	!
	18	! imin = 1: use Quasi-Newton
	19	! imin = 2: use Conjugated Gradients
	20	!
	21	! @param maxit maximum number of iterations
	22	! @param eps acceptance criterium
	23	!Institute
	24	! CALLS: difang,energy,gradient, mincjg,minqsn, nursvr
	25	! ......................................................................
[e40e335]	26
	27	include 'INCL.H'
[bd2278d]	28	!f2py intent(in) imin
	29	!f2py intent(in) maxit
	30	!f2py intent(in) eps
[2019dff]	31	integer msvmx
	32
	33	integer imin
	34
	35	integer maxit
	36
	37	integer nursvr
	38	double precision energy, difang
	39
	40	integer ngbvr, msv, i, j, mxop, n6, n3, n, n1, n2, n5, n4
	41	integer ntlvr, nop, nv
	42
	43	double precision eps, acc, esm, gdey2, gbpro, gdvr, gdrg2, scl
	44	double precision vlvrn, w, vlvro, vr
	45
[e40e335]	46	parameter (msvmx=mxvr(mxvr+5)/(2(2*mxvr+1)),
[bd2278d]	47	& msv = 50 )
[e40e335]	48
	49	dimension w(mxvr*(mxvr+13)/2)
	50
	51	dimension vlvrn(mxvr),vlvro(mxvr),gdvr(mxvr),scl(mxvr)
	52
[bd2278d]	53	! --------------------------- new
[e40e335]	54	dimension gbpro(6,mxml)
	55
	56	mxop=maxit
	57	acc=eps
	58
	59	if (msv.gt.msvmx) then
[38d77eb]	60	write (logString, '(a,i5)') ' minreg> parameter MSV > ',msvmx
[e40e335]	61	stop
	62	endif
	63
[bd2278d]	64	! ----------------------- energy & gradient
[e40e335]	65
	66	call gradient()
	67
[38d77eb]	68	write (logString, '(/,a,/)') ' Energy BEFORE minimization:'
[e40e335]	69
	70	if (ireg.eq.0) then
	71
[38d77eb]	72	write (logString, '(a,e12.5,/,3(a,e11.4),/,2(a,e11.4),/)')
	73	& ' Total: ', eysm,
[bd2278d]	74	& ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
	75	& ' Variables: ',eyvr,' Solvatation: ',eysl
[e40e335]	76
	77	else
	78
	79
[38d77eb]	80	write (logString, '(a,e12.5,/,3(a,e11.4),/,3(a,e11.4),/)')
	81	& ' Total: ', wteyeysm + wtrgeyrg,
[bd2278d]	82	& ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
	83	& ' Variables: ',eyvr,' Solvatation: ',eysl,
	84	& ' Regularization: ',eyrg
[e40e335]	85
	86	endif
	87
[bd2278d]	88	! --------------------------------------- variables
[e40e335]	89
	90	ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
	91	nv=0
	92
	93	gdey2=0.d0
	94	gdrg2=0.d0
	95
	96	do i=1,ntlvr
	97	if (.not.fxvr(i)) then
	98
	99	nv=nv+1
	100
	101	vlvrn(nv) = vlvr(i)
	102
	103	scl(nv) = 1.d0 ! scale grad_i
	104
	105	if (ireg.eq.0) then
	106	gdvr(nv) = gdeyvr(i)
	107	else
	108	gdvr(nv) = wteygdeyvr(i)+wtrggdeyrg(i)
	109	gdrg2 = gdrg2+gdeyrg(i)**2
	110	endif
	111
	112	gdey2=gdey2+gdeyvr(i)**2
	113
	114	endif
	115
	116	vlvro(i)=vlvr(i)
	117	enddo
	118
	119	n=nv
	120
	121	if (ireg.eq.0) then
	122
	123	esm=eysm
	124
	125	else
	126
	127	ngbvr=0
	128
	129	do i=1,ntlml
	130	do j=1,6
	131
	132	n=n+1
	133	ngbvr=ngbvr+1
	134
	135	vlvrn(n) = gbpr(j,i)
	136	scl(n) = 1.d0 ! Scale
	137
	138	gbpro(j,i) = gbpr(j,i) ! save
	139
	140	gdvr(n) = wtrg*gdeygb(ngbvr)
	141
	142	gdrg2=gdrg2+gdeygb(ngbvr)**2
	143	enddo
	144	enddo
	145
[bd2278d]	146	! if (abs(wtrg-1.d0).gt.1.d-4.and.abs(wtey-1.d0).gt.1.d-4) then
	147	! gdey2 = max(acc,gdey2)
	148	! gdrg2 = max(acc,gdrg2)
	149	! wtrg = wtrg * sqrt(gdey2/gdrg2)
[38d77eb]	150	! write (logString, *) ' --> Wt_energy = ',wtey,' Wt_regul. = ',wtrg
	151	! write (logString, *) ' '
[bd2278d]	152	! endif
[e40e335]	153
	154	esm=wteyeysm+wtrgeyrg
	155
	156	endif
	157
	158
	159	if (imin.eq.1) then ! Quasi-Newton
	160
	161	n1=1+(n*(n+1))/2
	162	n2=n1+n
	163	n3=n2+n
	164	n4=n3+n
	165	n5=n4+n
	166	n6=n5+n
	167
	168	call minqsn(n,mxvr,vlvrn,esm,gdvr,scl,acc,w,w(n1),w(n2),
[bd2278d]	169	& w(n3),w(n4),w(n5),w(n6),mxop,nop)
[e40e335]	170
	171	elseif (imin.eq.2) then ! Conjugated Gradients
	172
	173	n1=1+n
	174	n2=n1+n
	175	n3=n2+n
	176	n4=n3+n
	177	n5=n4+n
	178
	179	call mincjg(n,mxvr,vlvrn,esm,gdvr,acc,w,w(n1),w(n2), ! no 'scl'
[bd2278d]	180	& w(n3),w(n4),w(n5),mxop,nop)
[e40e335]	181
	182	endif
	183
	184
	185	if (nop.lt.mxop) then
[38d77eb]	186	write (logString, '(a)') ' ---- CONVERGENCE ----'
[e40e335]	187	else
[38d77eb]	188	write (logString, '(a)') '---- STEP LIMIT ----'
[e40e335]	189	endif
	190
	191
[38d77eb]	192	write (logString, '(/,2a,/)') ' Final energies ',
[bd2278d]	193	& '__________________________________________________'
[e40e335]	194
	195	eysm = energy()
	196
	197	if (ireg.eq.0) then
	198
[38d77eb]	199	write (logString, '(a,e12.5,/,3(a,e11.4),/,2(a,e11.4))')
	200	& ' Total: ',eysm,' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,
	201	& ' HB: ',eyhb, ' Variables: ',eyvr,' Solvatation: ',eysl
[e40e335]	202
	203	else
	204
[38d77eb]	205	write (logString, '(a,e12.5,/,3(a,e11.4),/,3(a,e11.4))')
	206	& ' Total: ', wteyeysm + wtrgeyrg,
[bd2278d]	207	& ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
	208	& ' Variables: ',eyvr,' Solvatation: ',eysl,
	209	& ' Regularization: ',eyrg
[e40e335]	210
	211	endif
	212
[38d77eb]	213	write (logString, '(/,a,/)') ' Variables _________________'
[e40e335]	214
	215	nv = 0
	216	do i=1,ntlvr !! nvr
	217	if (.not.fxvr(i)) then
	218
	219	nv=nv+1
	220	vr=vlvrn(nv)
	221	if (abs(vr).gt.pi) vr=vr-sign(pi2,vr)
	222
[38d77eb]	223	write (logString, '(1x,a,1x,i4,f8.1,a,f5.1,a)') nmvr(i),
	224	& nursvr(i), vrcrd,' (',abs(difang(vr,vlvro(i)))crd,')'
[e40e335]	225
	226	vlvr(i) = vr
	227	endif
	228	enddo
	229
	230
	231	if (ireg.ne.0) then
	232
[38d77eb]	233	write (logString,'(/,a,/)') ' Global Variables ___________'
[e40e335]	234
	235	do i=1,ntlml
[38d77eb]	236	write (logString, *) ' Molecule #',i,' old new'
[e40e335]	237	do j=1,3
[38d77eb]	238	write (logString, *) gbpro(j,i),' ',gbpr(j,i)
[e40e335]	239	enddo
	240	do j=4,6
[38d77eb]	241	write (logString, ) gbpro(j,i)crd,' ',gbpr(j,i)*crd
[e40e335]	242	enddo
	243	enddo
	244
	245	endif
	246
[38d77eb]	247	write (logString,'(/,2a)') ' Gradient ',
[bd2278d]	248	& '______________________________________________________________'
[e40e335]	249
[38d77eb]	250	write (logString,'(8(1x,f8.3))') (gdvr(i),i=1,nv)
[e40e335]	251
	252	if (ireg.ne.0) then
	253
[38d77eb]	254	write (logString, *)
	255	& ' -------------- global variables ------------'
	256	write (logString, '(6(1x,f8.3))') (gdvr(i+nv),i=1,ngbvr)
[e40e335]	257
	258	endif
	259
	260	return
	261	end
[bd2278d]	262	! ********************************************
[e40e335]	263	subroutine move(nop,nvr1,esm,vlvrn,gdvr)
[bd2278d]	264	!
	265	! CALLS: gradient
	266	!
[e40e335]	267	include 'INCL.H'
[2019dff]	268	integer ngbvr
[e40e335]	269
[2019dff]	270	integer nop
	271
	272	integer nvr1
	273
	274	double precision esm
	275
	276	double precision vlvrn
	277
	278	double precision gdvr, gdsmey, gdsmrg
	279
	280	integer i, ii, j, ntlvr, n
	281
[e40e335]	282	dimension vlvrn(mxvr),gdvr(mxvr)
	283
	284
[bd2278d]	285	! ------------------------ compile & new variables
[e40e335]	286
	287	ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
	288	n=0
	289
	290	do i=1,ntlvr
	291	if (.not.fxvr(i)) then
	292	n=n+1
	293	vlvr(i)=vlvrn(n)
	294	endif
	295	enddo
	296
	297	if (ireg.ne.0) then
	298
	299	ii=0
	300	do i=1,ntlml
	301	do j=1,6 ! global vars.
	302	ii=ii+1
	303	gbpr(j,i)=vlvrn(ii+n)
	304	enddo
	305	enddo
	306
	307	endif
	308
[bd2278d]	309	! -------------------------- new minimz. gradient
[e40e335]	310
	311	call gradient()
	312
	313	gdsmey=0.d0
	314	gdsmrg=0.d0
	315
	316	n=0
	317
	318	do i=1,ntlvr
	319	if (.not.fxvr(i)) then
	320	n=n+1
	321
	322	if (ireg.eq.0) then
	323	gdvr(n) = gdeyvr(i)
	324	else
	325	gdvr(n) = wteygdeyvr(i) + wtrggdeyrg(i)
	326	gdsmrg = gdsmrg + gdeyrg(i)**2
	327	endif
	328
	329	gdsmey = gdsmey + gdeyvr(i)**2
	330
	331	endif
	332	enddo
	333
	334
	335	if (ireg.eq.0) then
	336
	337	esm=eysm
	338
[38d77eb]	339	write (logString, '(a,i5,a,2(e13.6,a))') ' Step ',nop,
	340	& ': energy ', esm, ' (',gdsmey,' )'
[e40e335]	341
	342	else
	343
	344	ii=0
	345	do i=1,ntlml ! global vars.
	346	do j=1,6
	347	n=n+1
	348	ii=ii+1
	349
	350	gdvr(n) = wtrg*gdeygb(ii)
	351	gdsmrg = gdsmrg+gdeygb(ii)**2
	352
	353	enddo
	354	enddo
	355
	356	esm=wteyeysm+wtrgeyrg
	357
[38d77eb]	358	write (logString, '(a,i5,a,3(e13.6,a))') ' Step ',nop,
	359	& ': energy ',esm,' (',gdsmey,',',gdsmrg,' )'
[e40e335]	360
	361	endif
	362
	363	return
	364	end
	365

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