hdiff output

r32667/newneb.f90 2017-06-01 11:30:20.142575027 +0100 r32666/newneb.f90 2017-06-01 11:30:20.594581031 +0100
139:                GRADTYPE="dnebu"139:                GRADTYPE="dnebu"
140:                TANTYPE=4140:                TANTYPE=4
141:           ENDIF141:           ENDIF
142:           IF (OLDCONNECT) OPTIMIZETS = .FALSE.142:           IF (OLDCONNECT) OPTIMIZETS = .FALSE.
143:           BADTAU=.FALSE.143:           BADTAU=.FALSE.
144:           144:           
145:           ! set up arrays145:           ! set up arrays
146:           ALLOCATE(XYZ(NOPT*(NIMAGE+2)),GGG(NOPT*(NIMAGE+2)),SSS(NOPT*(NIMAGE+2)),EEE(NIMAGE+2), &146:           ALLOCATE(XYZ(NOPT*(NIMAGE+2)),GGG(NOPT*(NIMAGE+2)),SSS(NOPT*(NIMAGE+2)),EEE(NIMAGE+2), &
147:    &               RRR(NIMAGE+2),TANVEC(NOPT,NIMAGE),DVEC(NIMAGE+1),NEWNEBK(NIMAGE+1),DEVIATION(NIMAGE+1),STEPIMAGE(NIMAGE))147:    &               RRR(NIMAGE+2),TANVEC(NOPT,NIMAGE),DVEC(NIMAGE+1),NEWNEBK(NIMAGE+1),DEVIATION(NIMAGE+1),STEPIMAGE(NIMAGE))
148:             TANVEC(:,:) = 0.0D0148:             TANVEC(:,:) = 0.0D0
149:             XYZ(:) = 0.0D0149:             XYZ(:) = 0.0D0 ! sn402: I was finding that these contained non-zero values immediately after
150:             EEE(:) = 0.0D0150:             ! being allocated which was causing problems for my jobs. If this was intentional and my change has
151:             GGG(:) = 0.0D0151:             ! broken something, please let me know!
152:             SSS(:) = 0.0D0 
153: 152: 
154: !         NEWNEBK(1:NIMAGE+1)=NEBK153: !         NEWNEBK(1:NIMAGE+1)=NEBK
155:           NEWNEBK(1:NIMAGE+1)=NEBKINITIAL154:           NEWNEBK(1:NIMAGE+1)=NEBKINITIAL
156: 155: 
157:           IF (DESMINT) THEN156:           IF (DESMINT) THEN
158:              ALLOCATE(XYZCART(3*NATOMS*(NIMAGE+2)), GGGCART(3*NATOMS*(NIMAGE+2)), TRUEGRAD(3*NATOMS*(NIMAGE+2)))157:              ALLOCATE(XYZCART(3*NATOMS*(NIMAGE+2)), GGGCART(3*NATOMS*(NIMAGE+2)), TRUEGRAD(3*NATOMS*(NIMAGE+2)))
159:              ALLOCATE(DIHINFO(NIMAGE+2,NDIH))158:              ALLOCATE(DIHINFO(NIMAGE+2,NDIH))
160:              XCART => XYZCART(3*NATOMS+1:3*NATOMS*(NIMAGE+1))159:              XCART => XYZCART(3*NATOMS+1:3*NATOMS*(NIMAGE+1))
161:              GCART => GGGCART(3*NATOMS+1:3*NATOMS*(NIMAGE+1))160:              GCART => GGGCART(3*NATOMS+1:3*NATOMS*(NIMAGE+1))
162:              DIHINFO(:,:) = 0.0D0161:              DIHINFO(:,:) = 0.0D0


r32667/output.f90 2017-06-01 11:30:20.366578002 +0100 r32666/output.f90 2017-06-01 11:30:20.814583953 +0100
 38:           USE COMMONS, ONLY : REDOPATH, REDOPATHNEB 38:           USE COMMONS, ONLY : REDOPATH, REDOPATHNEB
 39:           USE MODCUDABFGSTS, ONLY : CUDA_BFGSTS_WRAPPER 39:           USE MODCUDABFGSTS, ONLY : CUDA_BFGSTS_WRAPPER
 40:           USE GENRIGID, ONLY: DEGFREEDOMS, RIGIDINIT 40:           USE GENRIGID, ONLY: DEGFREEDOMS, RIGIDINIT
 41:  41: 
 42:           IMPLICIT NONE 42:           IMPLICIT NONE
 43:            43:           
 44:           INTEGER :: I,J,NT,NM,ITDONE=0,J1,RECLEN 44:           INTEGER :: I,J,NT,NM,ITDONE=0,J1,RECLEN
 45:           INTEGER,PARAMETER :: MAXPRINTOUT = 50, ITMAX  = 30 45:           INTEGER,PARAMETER :: MAXPRINTOUT = 50, ITMAX  = 30
 46:           DOUBLE PRECISION :: EDUMMY,EVALMIN,EVALMAX,MAXE,VECSNORM 46:           DOUBLE PRECISION :: EDUMMY,EVALMIN,EVALMAX,MAXE,VECSNORM
 47:           LOGICAL :: TSCONVERGED,T,TSRESET 47:           LOGICAL :: TSCONVERGED,T,TSRESET
 48:           DOUBLE PRECISION,DIMENSION(NOPT) :: LGDUMMY, VECS, DIAG, THISXYZ 48:           DOUBLE PRECISION,DIMENSION(NOPT) :: LGDUMMY, VECS, DIAG
 49:           INTEGER :: MLOC 49:           INTEGER :: MLOC
 50:           DOUBLE PRECISION :: TIME, TIME0 50:           DOUBLE PRECISION :: TIME, TIME0
 51:           DOUBLE PRECISION :: DPRAND 51:           DOUBLE PRECISION :: DPRAND
 52:           LOGICAL :: KNOWE, KNOWG, KNOWH ! JMC 52:           LOGICAL :: KNOWE, KNOWG, KNOWH ! JMC
 53:           COMMON /KNOWN/ KNOWE, KNOWG, KNOWH ! JMC 53:           COMMON /KNOWN/ KNOWE, KNOWG, KNOWH ! JMC
 54:           CHARACTER(LEN=256) :: FILENAME, METHSTR 54:           CHARACTER(LEN=256) :: FILENAME, METHSTR
 55:           INTEGER TSPOS(NIMAGE+2)!, MINPOS(NIMAGE+2) 55:           INTEGER TSPOS(NIMAGE+2)!, MINPOS(NIMAGE+2)
 56:           INTEGER BIGN 56:           INTEGER BIGN
 57:           !DOUBLE PRECISION :: SCA 57:           !DOUBLE PRECISION :: SCA
 58:           LOGICAL :: TMPINTNEWT, FAILED 58:           LOGICAL :: TMPINTNEWT, FAILED
  59: 
 59:           NT = 0 60:           NT = 0
 60:           VECS(:) = 0 ! sn402: to avoid uninitialised value problems 61:           VECS(:) = 0 ! sn402: to avoid uninitialised value problems
 61:  62: 
 62:           IF (REDOPATHNEB) THEN 63:           IF (REDOPATHNEB) THEN
 63:              NT=1 64:              NT=1
 64:              MAXE=-1.0D100 65:              MAXE=-1.0D100
 65:              MLOC=REDOTSIM+1 66:              MLOC=REDOTSIM+1
 66:              PRINT '(A,F20.10)',' tslocator> transition state has energy ',EEE(REDOTSIM+1) 67:              PRINT '(A,F20.10)',' tslocator> transition state has energy ',EEE(REDOTSIM+1)
 67:              TSPOS(NT)=MLOC 68:              TSPOS(NT)=MLOC
 68:           ELSE 69:           ELSE
230:                       ENDIF231:                       ENDIF
231: 232: 
232:                       IF (DESMINT) THEN233:                       IF (DESMINT) THEN
233:                          CALL BFGSTS(NSTEPS,XYZCART(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)),  &234:                          CALL BFGSTS(NSTEPS,XYZCART(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)),  &
234:                               &       EDUMMY,LGDUMMY,TSCONVERGED,RMS,EVALMIN,EVALMAX,VECS,ITDONE,.TRUE.,PRINTOPTIMIZETS)235:                               &       EDUMMY,LGDUMMY,TSCONVERGED,RMS,EVALMIN,EVALMAX,VECS,ITDONE,.TRUE.,PRINTOPTIMIZETS)
235:                       ELSE236:                       ELSE
236:                          IF (CUDAT) THEN237:                          IF (CUDAT) THEN
237:                             CALL CUDA_BFGSTS_WRAPPER(NSTEPS,XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)),  &238:                             CALL CUDA_BFGSTS_WRAPPER(NSTEPS,XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)),  &
238:                                  &       EDUMMY,TSCONVERGED,RMS,EVALMIN,VECS,ITDONE)239:                                  &       EDUMMY,TSCONVERGED,RMS,EVALMIN,VECS,ITDONE)
239:                          ELSE240:                          ELSE
240:                             THISXYZ = XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J))  ! Irritating hack to stop ifort complaining241:                             CALL BFGSTS(NSTEPS,XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)),  &
241:                             CALL BFGSTS(NSTEPS,THISXYZ,  & 
242:                                  &       EDUMMY,LGDUMMY,TSCONVERGED,RMS,EVALMIN,EVALMAX,VECS,ITDONE,.TRUE.,PRINTOPTIMIZETS)242:                                  &       EDUMMY,LGDUMMY,TSCONVERGED,RMS,EVALMIN,EVALMAX,VECS,ITDONE,.TRUE.,PRINTOPTIMIZETS)
243:                             XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)) = THISXYZ 
244:                          END IF243:                          END IF
245:                       ENDIF244:                       ENDIF
246:                    ENDIF245:                    ENDIF
247:                 ELSE246:                 ELSE
248:                    IF (DESMINT) THEN247:                    IF (DESMINT) THEN
249:                       CALL EFOL(XYZCART(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)),TSCONVERGED, &248:                       CALL EFOL(XYZCART(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)),TSCONVERGED, &
250:                            &   NSTEPS,EDUMMY,ITDONE,EVALMIN,DEBUG,DIAG,2)249:                            &   NSTEPS,EDUMMY,ITDONE,EVALMIN,DEBUG,DIAG,2)
251:                    ELSE250:                    ELSE
252:                       CALL EFOL(XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)),TSCONVERGED, &251:                       CALL EFOL(XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)),TSCONVERGED, &
253:                            &   NSTEPS,EDUMMY,ITDONE,EVALMIN,DEBUG,DIAG,2)252:                            &   NSTEPS,EDUMMY,ITDONE,EVALMIN,DEBUG,DIAG,2)
288:                    WRITE(METHSTR,'(A)') 'ES'287:                    WRITE(METHSTR,'(A)') 'ES'
289:                 ELSE288:                 ELSE
290:                    WRITE(METHSTR,'(A)') 'GS'289:                    WRITE(METHSTR,'(A)') 'GS'
291:                 ENDIF290:                 ENDIF
292:              ELSE291:              ELSE
293:                 WRITE(METHSTR,'(A)') 'DNEB'292:                 WRITE(METHSTR,'(A)') 'DNEB'
294:              ENDIF              293:              ENDIF              
295: 294: 
296:              WRITE(*, '(1x,a,f10.2)',advance='yes') trim(METHSTR)//' run yielded '//trim(adjustl(IntStr))// &295:              WRITE(*, '(1x,a,f10.2)',advance='yes') trim(METHSTR)//' run yielded '//trim(adjustl(IntStr))// &
297:                           &' true transition state(s) time=',EndTime-StartTime296:                           &' true transition state(s) time=',EndTime-StartTime
298:              WRITE(*,*) "Energies:" 
299:              DO J=1,NTSFOUND 
300:                  write(*,*) TSFOUND(J)%E 
301:              ENDDO 
302:           ENDIF297:           ENDIF
303:           298:           
304:           IF (SAVECANDIDATES) THEN299:           IF (SAVECANDIDATES) THEN
305:              DO J=1,NTSFOUND300:              DO J=1,NTSFOUND
306:                 IF (DESMINT) THEN301:                 IF (DESMINT) THEN
307:                    INQUIRE(IOLENGTH=RECLEN) (XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)))302:                    INQUIRE(IOLENGTH=RECLEN) (XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)))
308:                 ELSE                       303:                 ELSE                       
309:                    INQUIRE(IOLENGTH=RECLEN) (XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)))304:                    INQUIRE(IOLENGTH=RECLEN) (XYZ(NOPT*(TSPOS(J)-1)+1:NOPT*TSPOS(J)))
310:                 ENDIF305:                 ENDIF
311:                 WRITE(FILENAME,'(i10)') J306:                 WRITE(FILENAME,'(i10)') J


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hdiff - version: 2.1.0