hdiff output

r30187/finalio.f90 2016-07-06 15:37:01.976393092 +0100 r30186/finalio.f90 2016-07-06 15:37:02.340397935 +0100
203:         CALL NUM_TO_CHAR(COUNTT,COUNTTT)203:         CALL NUM_TO_CHAR(COUNTT,COUNTTT)
204:         OPEN(UNIT=27,FILE='movie_gmin.'//COUNTTT//'.pdb',STATUS='UNKNOWN')204:         OPEN(UNIT=27,FILE='movie_gmin.'//COUNTTT//'.pdb',STATUS='UNKNOWN')
205:      ENDIF205:      ENDIF
206:      206:      
207:      IF (RGCL2.OR.ARNO) THEN207:      IF (RGCL2.OR.ARNO) THEN
208:         WRITE(MYUNIT2,*) NATOMS+2208:         WRITE(MYUNIT2,*) NATOMS+2
209:      ELSE IF (ELLIPSOIDT.OR.LJCAPSIDT.OR.GBT.OR.GBDT) THEN209:      ELSE IF (ELLIPSOIDT.OR.LJCAPSIDT.OR.GBT.OR.GBDT) THEN
210:         WRITE(MYUNIT2,*) NATOMS/2210:         WRITE(MYUNIT2,*) NATOMS/2
211:      ELSE IF (AMHT) THEN211:      ELSE IF (AMHT) THEN
212:         WRITE(MYUNIT2,*) NMRES*3212:         WRITE(MYUNIT2,*) NMRES*3
213:      ELSE IF (.NOT. PRINT_MINDATA) THEN213:      ELSE
214:         WRITE(MYUNIT2,*) NATOMS214:         WRITE(MYUNIT2,*) NATOMS
215:         !ds656> With PRINT_MINDATA we want to discard "minima" 
216:         ! with negative eigenvalues, and so we print the number 
217:         ! of atoms after checking the Hessian. 
218:      ENDIF215:      ENDIF
219:      !        IF (CSMT.AND.DEBUG) WRITE(MYUNIT,'(A,I6,2G20.10)') 'finalio> J1,QMIN,QMINAV=',J1,QMIN(J1),QMINAV(J1)216:      !        IF (CSMT.AND.DEBUG) WRITE(MYUNIT,'(A,I6,2G20.10)') 'finalio> J1,QMIN,QMINAV=',J1,QMIN(J1),QMINAV(J1)
220:      !217:      !
221:      ! ds656> Either append point group or print stuff for HSA218:      ! ds656> Either append point group or print stuff for HSA
222:      IF(PRINT_MINDATA.OR.PRINT_PTGRP) THEN219:      IF(PRINT_MINDATA.OR.PRINT_PTGRP) THEN
223:         !220:         !
224:         WRITE(MYUNIT,'(A,I4)') &221:         WRITE(MYUNIT,'(A,I4)') &
225:              'finalio> Determining point group of minimum ', J1222:              'finalio> Determining point group of minimum ', J1
226:         !223:         !
227:         CM(1:3) = 0.0D0; NSYMOPS=0; SYMOPS(:,:,:) = 0.0D0224:         CM(1:3) = 0.0D0; NSYMOPS=0; SYMOPS(:,:,:) = 0.0D0
366:            LOG_PROD = &363:            LOG_PROD = &
367:                 SUM(DLOG(EVALS(NUM_ZERO_EVS+1:3*NATOMS)))364:                 SUM(DLOG(EVALS(NUM_ZERO_EVS+1:3*NATOMS)))
368:            WRITE(MYUNIT,'(A,I6,A,G20.10)') &365:            WRITE(MYUNIT,'(A,I6,A,G20.10)') &
369:                 'finalio> Log product of ', &366:                 'finalio> Log product of ', &
370:                 3*NATOMS-NUM_ZERO_EVS,&367:                 3*NATOMS-NUM_ZERO_EVS,&
371:                 ' non-zero eigenvalues: ', &368:                 ' non-zero eigenvalues: ', &
372:                 LOG_PROD369:                 LOG_PROD
373:            CALL MYINERTIA(QMINP(J1,1:3*NATOMS),ITDET)370:            CALL MYINERTIA(QMINP(J1,1:3*NATOMS),ITDET)
374:            WRITE(MYUNIT,'(A,G20.10)') &371:            WRITE(MYUNIT,'(A,G20.10)') &
375:                 'finalio> Determinant of inertia tensor: ', ITDET372:                 'finalio> Determinant of inertia tensor: ', ITDET
376:            WRITE(MYUNIT2,*) NATOMS 
377:            WRITE(MYUNIT2, '(2F20.10,I6,1X,E15.8E2)') &373:            WRITE(MYUNIT2, '(2F20.10,I6,1X,E15.8E2)') &
378:                 EDUMMY, LOG_PROD, NSYMOPS, ITDET374:                 EDUMMY, LOG_PROD, NSYMOPS, ITDET
379:            !375:            !
380:         ENDIF376:         ENDIF
381:         !377:         !
382:      ELSE ! <ds656378:      ELSE ! <ds656
383:         WRITE(MYUNIT2,10) J1, QMIN(J1), FF(J1), NPCALL_QMIN(J1)379:         WRITE(MYUNIT2,10) J1, QMIN(J1), FF(J1), NPCALL_QMIN(J1)
384: 10      FORMAT('Energy of minimum ',I6,'=',G20.10, &380: 10      FORMAT('Energy of minimum ',I6,'=',G20.10, &
385:              ' first found at step ',I8,' after ',I20,' function calls')381:              ' first found at step ',I8,' after ',I20,' function calls')
386:      ENDIF382:      ENDIF


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hdiff - version: 2.1.0