hdiff output

r32885/OPTIM.F 2017-06-30 10:30:16.263079145 +0100 r32884/OPTIM.F 2017-06-30 10:30:16.499082284 +0100
637:                   GOTO 555637:                   GOTO 555
638:                ELSE638:                ELSE
639:                   CALL TSUMMARY639:                   CALL TSUMMARY
640:                   CALL FLUSH(6)640:                   CALL FLUSH(6)
641:                   GOTO 765641:                   GOTO 765
642:                ENDIF642:                ENDIF
643:             ELSE IF (MAX(RMSINITIAL,RMSFINAL)>CONVR) THEN ! SAT643:             ELSE IF (MAX(RMSINITIAL,RMSFINAL)>CONVR) THEN ! SAT
644:                PRINT '(A)', 'OPTIM> Bad endpoints supplied - RMS force too big!'644:                PRINT '(A)', 'OPTIM> Bad endpoints supplied - RMS force too big!'
645:                PRINT '(A,G20.10)', ' OPTIM> Acceptable RMS force would be less or equal to ',CONVR645:                PRINT '(A,G20.10)', ' OPTIM> Acceptable RMS force would be less or equal to ',CONVR
646:                IF (REOPTIMISEENDPOINTS) THEN646:                IF (REOPTIMISEENDPOINTS) THEN
647:                   INRSAVE=INR 
648:                   BFGSTSSAVE=BFGSTST 
649:                   BFGSTST=.FALSE. 
650:                   INR=0 
651:                   IF (RMSINITIAL>CONVR) THEN647:                   IF (RMSINITIAL>CONVR) THEN
652:                      CALL GEOPT(FNAMEF,EFNAME,Q,VECS,MFLAG,ENERGY,EVALMIN,VNEW)648:                      CALL GEOPT(FNAMEF,EFNAME,Q,VECS,MFLAG,ENERGY,EVALMIN,VNEW)
653:                   ENDIF649:                   ENDIF
654:                   IF (RMSFINAL>CONVR) THEN650:                   IF (RMSFINAL>CONVR) THEN
655:                      CALL GEOPT(FNAMEF,EFNAME,FIN,VECS,MFLAG,ENERGY,EVALMIN,VNEW)651:                      CALL GEOPT(FNAMEF,EFNAME,FIN,VECS,MFLAG,ENERGY,EVALMIN,VNEW)
656:                   ENDIF652:                   ENDIF
657:                   INR=INRSAVE 
658:                   BFGSTST=BFGSTSSAVE 
659:                   REOPTIMISEENDPOINTS=.FALSE.653:                   REOPTIMISEENDPOINTS=.FALSE.
660:                   GOTO 555654:                   GOTO 555
661:                ELSE655:                ELSE
662:                   CALL TSUMMARY656:                   CALL TSUMMARY
663:                   CALL FLUSH(6)657:                   CALL FLUSH(6)
664:                   GOTO 765658:                   GOTO 765
665:                ENDIF659:                ENDIF
666:             ENDIF660:             ENDIF
667:             IF (AMBER12T.AND.CHIRALENDPOINTS) THEN661:             IF (AMBER12T.AND.CHIRALENDPOINTS) THEN
668:                CALL CHIRALITY_CHECK(FIN,GOODENDPOINT)662:                CALL CHIRALITY_CHECK(FIN,GOODENDPOINT)


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hdiff - version: 2.1.0