hdiff output

r31571/finalio.f90 2016-12-02 15:30:29.571702385 +0000 r31570/finalio.f90 2016-12-02 15:30:30.075708880 +0000
648:            ENDDO648:            ENDDO
649:         ENDIF649:         ENDIF
650:      650:      
651:      ELSE IF (OPEPT) THEN651:      ELSE IF (OPEPT) THEN
652:         !we only have pdb files to write652:         !we only have pdb files to write
653:         WRITE(J1_STRING,'(I6)') J1653:         WRITE(J1_STRING,'(I6)') J1
654:         IF (MPIT.OR.GBHT) THEN654:         IF (MPIT.OR.GBHT) THEN
655:           WRITE(MYNODE_STRING,'(I6)') MYNODE + 1655:           WRITE(MYNODE_STRING,'(I6)') MYNODE + 1
656:           CALL OPEP_WRITE_PDB(NATOMS, QMINP(J1,:),'lowest.'//TRIM(ADJUSTL(J1_STRING))//&656:           CALL OPEP_WRITE_PDB(NATOMS, QMINP(J1,:),'lowest.'//TRIM(ADJUSTL(J1_STRING))//&
657:                    &'.'//TRIM(ADJUSTL(MYNODE_STRING))//'.pdb')657:                    &'.'//TRIM(ADJUSTL(MYNODE_STRING))//'.pdb')
658:           !also write start file to be used for OPTIM runs 
659:           MYUNIT3=GETUNIT() 
660:           MYFILENAME2='start.'//TRIM(ADJUSTL(J1_STRING))//'.'//trim(adjustl(MYNODE_STRING)) 
661:           OPEN(MYUNIT3,FILE=trim(adjustl(MYFILENAME2)), STATUS="unknown",form="formatted") 
662:           DO J2=1,NATOMS 
663:               WRITE(MYUNIT3,'(3F28.20)') QMINP(J1,3*(J2-1)+1),QMINP(J1,3*(J2-1)+2),QMINP(J1,3*(J2-1)+3) 
664:           ENDDO 
665:           CLOSE(MYUNIT3) 
666:         ELSE658:         ELSE
667:           CALL OPEP_WRITE_PDB(NATOMS, QMINP(J1,:),'lowest.'//TRIM(ADJUSTL(J1_STRING))//&659:           CALL OPEP_WRITE_PDB(NATOMS, QMINP(J1,:),'lowest.'//TRIM(ADJUSTL(J1_STRING))//&
668:                    &'.pdb')660:                    &'.pdb')
669:                     !also write start file to be used for OPTIM runs 
670:           MYUNIT3=GETUNIT() 
671:           MYFILENAME2='start.'//TRIM(ADJUSTL(J1_STRING)) 
672:           OPEN(MYUNIT3,FILE=trim(adjustl(MYFILENAME2)),STATUS="unknown",form="formatted") 
673:           DO J2=1,NATOMS 
674:               WRITE(MYUNIT3,'(3F28.20)') QMINP(J1,3*(J2-1)+1),QMINP(J1,3*(J2-1)+2),QMINP(J1,3*(J2-1)+3) 
675:           ENDDO 
676:           CLOSE(MYUNIT3) 
677:  
678:         END IF661:         END IF
679:         662:         
680:      ELSE IF (CHIROT) THEN663:      ELSE IF (CHIROT) THEN
681:         CALL CHIRO_OUTPUT664:         CALL CHIRO_OUTPUT
682:         665:         
683:      ELSE IF (ELLIPSOIDT.OR.LJCAPSIDT.OR.GBT.OR.GBDT) THEN666:      ELSE IF (ELLIPSOIDT.OR.LJCAPSIDT.OR.GBT.OR.GBDT) THEN
684:         !667:         !
685:         ! determine the centre of coordinates, then centre them668:         ! determine the centre of coordinates, then centre them
686:         !669:         !
687:         SUMX=0.0D0670:         SUMX=0.0D0


r31571/quench.F 2016-12-02 15:30:29.819705585 +0000 r31570/quench.F 2016-12-02 15:30:30.319712025 +0000
772:          PERCT=.TRUE.772:          PERCT=.TRUE.
773:          IF (PERCOLATET) THEN773:          IF (PERCOLATET) THEN
774:            IF (GTHOMSONT) THEN774:            IF (GTHOMSONT) THEN
775: ! jwrm2> Need to use Cartesian rather than polar coordinates for this775: ! jwrm2> Need to use Cartesian rather than polar coordinates for this
776:              CALL GTHOMSONANGTOC(TMPCOORDS(1:3*NATOMS), P(1:3*NATOMS), NATOMS)776:              CALL GTHOMSONANGTOC(TMPCOORDS(1:3*NATOMS), P(1:3*NATOMS), NATOMS)
777:              CALL PERC(TMPCOORDS(1:3*NATOMS), NATOMS, PERCCUT, PERCT, DEBUG, MYUNIT, .FALSE.)777:              CALL PERC(TMPCOORDS(1:3*NATOMS), NATOMS, PERCCUT, PERCT, DEBUG, MYUNIT, .FALSE.)
778:            ELSE778:            ELSE
779:              CALL PERC(P,NATOMS,PERCCUT,PERCT,DEBUG,MYUNIT,RIGID)779:              CALL PERC(P,NATOMS,PERCCUT,PERCT,DEBUG,MYUNIT,RIGID)
780:            END IF780:            END IF
781:          ENDIF781:          ENDIF
 782:          
782: ! csw34> If all tests have been passed, save the structure!        783: ! csw34> If all tests have been passed, save the structure!        
783:          IF (GOODSTRUCTURE .AND. PERCT .AND. (.NOT. SAVEMULTIMINONLY) .AND. (.NOT. GRADPROBLEMT)) THEN784:          IF (GOODSTRUCTURE .AND. PERCT .AND. (.NOT. SAVEMULTIMINONLY) .AND. (.NOT. GRADPROBLEMT)) THEN
784: !fh301>{{{785: !fh301>{{{
785: !           IF (CHEMSHIFT2) THEN786: !           IF (CHEMSHIFT2) THEN
786: !             IF (DABS(ENERGYCAMSHIFT).GE.0.0001) THEN787: !             IF (DABS(ENERGYCAMSHIFT).GE.0.0001) THEN
787: !               CALL GSAVEIT(POTEL,P,NP)788: !               CALL GSAVEIT(POTEL,P,NP)
788: !               IF (MONITORT) CALL MSAVEIT(POTEL,P,NP)789: !               IF (MONITORT) CALL MSAVEIT(POTEL,P,NP)
789: !             ENDIF790: !             ENDIF
790: !           ELSE791: !           ELSE
791: !fh301>}}}792: !fh301>}}}


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hdiff - version: 2.1.0