hdiff output

r33464/congrad.f90 2017-11-11 18:30:18.790112673 +0000 r33463/congrad.f90 2017-11-11 18:30:19.650124062 +0000
389: 389: 
390: END SUBROUTINE CONGRAD390: END SUBROUTINE CONGRAD
391: 391: 
392: SUBROUTINE MINMAXD2(R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ,R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ, &392: SUBROUTINE MINMAXD2(R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ,R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ, &
393:   &                 D2,D1,DINT,G1,G2,G1INT,G2INT,NOINT,DEBUG)393:   &                 D2,D1,DINT,G1,G2,G1INT,G2INT,NOINT,DEBUG)
394: USE KEY, ONLY : CHECKCONINT394: USE KEY, ONLY : CHECKCONINT
395: IMPLICIT NONE395: IMPLICIT NONE
396: DOUBLE PRECISION R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ,R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ,D2,D1,DINT396: DOUBLE PRECISION R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ,R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ,D2,D1,DINT
397: DOUBLE PRECISION G1(3),G2(3),G1INT(3),G2INT(3)397: DOUBLE PRECISION G1(3),G2(3),G1INT(3),G2INT(3)
398: DOUBLE PRECISION DSQ2, DSQ1, DSQI, r1apr2bmr2amr1bsq, r1amr1bsq, r2amr2bsq398: DOUBLE PRECISION DSQ2, DSQ1, DSQI, r1apr2bmr2amr1bsq, r1amr1bsq, r2amr2bsq
399: DOUBLE PRECISION r1amr1bdr2amr2b, r1amr1bdr2amr2bsq, DUMMY, DUMMY2399: DOUBLE PRECISION r1amr1bdr2amr2b, r1amr1bdr2amr2bsq, DUMMY
400: LOGICAL NOINT, DEBUG400: LOGICAL NOINT, DEBUG
401:  
402: G2(1)=r2ax - r2bx 
403: G2(2)=r2ay - r2by 
404: G2(3)=r2az - r2bz 
405: G1(1)=r1ax - r1bx 
406: G1(2)=r1ay - r1by 
407: G1(3)=r1az - r1bz 
408: r1amr1bdr2amr2b=G1(1)*G2(1)+G1(2)*G2(2)+G1(3)*G2(3) 
409: !401: !
410: ! Squared distance between atoms A and B for theta=0 - distance in image 2402: ! Squared distance between atoms A and B for theta=0 - distance in image 2
411: !403: !
412: DSQ2=G2(1)**2 + G2(2)**2 + G2(3)**2404: DSQ2=r2ax**2 + r2ay**2 + r2az**2 + r2bx**2 + r2by**2 + r2bz**2 - 2*(r2ax*r2bx + r2ay*r2by + r2az*r2bz)
413: !405: !
414: ! Squared distance between atoms A and B for theta=Pi/2 - distance in image 1406: ! Squared distance between atoms A and B for theta=Pi/2 - distance in image 1
415: !407: !
416: DSQ1=G1(1)**2 + G1(2)**2 + G1(3)**2408: DSQ1=r1ax**2 + r1ay**2 + r1az**2 + r1bx**2 + r1by**2 + r1bz**2 - 2*(r1ax*r1bx + r1ay*r1by + r1az*r1bz)
 409: ! WRITE(*,'(A,6F15.10)') 'R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ=',R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ
 410: ! WRITE(*,'(A,6F15.10)') 'R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ=',R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ
 411: ! WRITE(*,'(A,6F15.10)') 'DSQ2,DSQ1=',DSQ2,DSQ1
417: !412: !
418: ! Is there an internal extremum?413: ! Is there an internal extremum?
419: !414: !
420: r1apr2bmr2amr1bsq=DSQ1+DSQ2-2.0D0*r1amr1bdr2amr2b415: r1apr2bmr2amr1bsq=(r1ax-r1bx-r2ax+r2bx)**2+(r1ay-r1by-r2ay+r2by)**2+(r1az-r1bz-r2az+r2bz)**2
421: IF (r1apr2bmr2amr1bsq.EQ.0.0D0) THEN416: IF (r1apr2bmr2amr1bsq.EQ.0.0D0) THEN
422:    DUMMY=2.0D0 ! just to skip the internal extremum part417:    DUMMY=2.0D0 ! just to skip the internal extremum part
423: ELSE418: ELSE
424:    DUMMY=(DSQ1-r1amr1bdr2amr2b)/r1apr2bmr2amr1bsq419:    DUMMY=((r1ax-r1bx)*(r1ax-r1bx-r2ax+r2bx)+(r1ay-r1by)*(r1ay-r1by-r2ay+r2by)+(r1az-r1bz)*(r1az-r1bz-r2az+r2bz))/r1apr2bmr2amr1bsq
425: ENDIF420: ENDIF
426: NOINT=.TRUE.421: NOINT=.TRUE.
427: IF ((DUMMY.GT.0.0D0).AND.(DUMMY.LT.1.0D0)) NOINT=.FALSE.422: IF ((DUMMY.GT.0.0D0).AND.(DUMMY.LT.1.0D0)) NOINT=.FALSE.
 423: G2(1:3)=0.0D0
 424: G1(1:3)=0.0D0
428: G1INT(1:3)=0.0D0425: G1INT(1:3)=0.0D0
429: G2INT(1:3)=0.0D0426: G2INT(1:3)=0.0D0
430: D2=SQRT(DSQ2)427: D2=SQRT(DSQ2)
431: D1=SQRT(DSQ1)428: D1=SQRT(DSQ1)
 429: G2(1)=r2ax - r2bx
 430: G2(2)=r2ay - r2by
 431: G2(3)=r2az - r2bz
 432: G1(1)=r1ax - r1bx
 433: G1(2)=r1ay - r1by
 434: G1(3)=r1az - r1bz
432: DSQI=1.0D10435: DSQI=1.0D10
433: DINT=1.0D10436: DINT=1.0D10
434: IF (CHECKCONINT.AND.(.NOT.NOINT)) THEN437: IF (CHECKCONINT.AND.(.NOT.NOINT)) THEN
 438:    r1amr1bdr2amr2b=(r1ax-r1bx)*(r2ax-r2bx)+(r1ay-r1by)*(r2ay-r2by)+(r1az-r1bz)*(r2az-r2bz)
435:    r1amr1bdr2amr2bsq=r1amr1bdr2amr2b**2439:    r1amr1bdr2amr2bsq=r1amr1bdr2amr2b**2
436:    DUMMY2=r1amr1bdr2amr2bsq - DSQ1*DSQ2440:    r1amr1bsq=(r1ax - r1bx)**2 + (r1ay - r1by)**2 + (r1az - r1bz)**2
437:    DSQI=MAX(-DUMMY2/r1apr2bmr2amr1bsq,0.0D0)441:    r2amr2bsq=(r2ax - r2bx)**2 + (r2ay - r2by)**2 + (r2az - r2bz)**2
 442:    DSQI=(-r1amr1bdr2amr2bsq + r1amr1bsq*r2amr2bsq)/r1apr2bmr2amr1bsq
438:    DUMMY=r1apr2bmr2amr1bsq**2443:    DUMMY=r1apr2bmr2amr1bsq**2
439:    DINT=SQRT(DSQI)444:    DINT=SQRT(DSQI)
440:    IF (DINT.LE.0.0D0) THEN445:    IF (DINT.LE.0.0D0) THEN
441:       NOINT=.TRUE.446:       NOINT=.TRUE.
442:    ELSE447:    ELSE
443:      DUMMY2=r1amr1bdr2amr2bsq - DSQ1*DSQ2448:       G1INT(1)= (((r1amr1bdr2amr2bsq - r1amr1bsq*r2amr2bsq)*(r1ax - r1bx - r2ax + r2bx) + &
444:      G1INT(1:3)= (DUMMY2*(G1(1:3) - G2(1:3)) + r1apr2bmr2amr1bsq*(G1(1:3)*DSQ2 -G2(1:3)*r1amr1bdr2amr2b))/DUMMY449:  &    r1apr2bmr2amr1bsq*((r1ax - r1bx)*r2amr2bsq + r1amr1bdr2amr2b*(-r2ax + r2bx))))/DUMMY
445:      G2INT(1:3)= (DUMMY2*(G2(1:3) - G1(1:3)) + r1apr2bmr2amr1bsq*(G2(1:3)*DSQ1 -G1(1:3)*r1amr1bdr2amr2b))/DUMMY450:       G1INT(2)= (((r1amr1bdr2amr2bsq - r1amr1bsq*r2amr2bsq)*(r1ay - r1by - r2ay + r2by) + &
 451:  &    r1apr2bmr2amr1bsq*((r1ay - r1by)*r2amr2bsq + r1amr1bdr2amr2b*(-r2ay + r2by))))/DUMMY
 452:       G1INT(3)= (((r1amr1bdr2amr2bsq - r1amr1bsq*r2amr2bsq)*(r1az - r1bz - r2az + r2bz) + &
 453:  &    r1apr2bmr2amr1bsq*((r1az - r1bz)*r2amr2bsq + r1amr1bdr2amr2b*(-r2az + r2bz))))/DUMMY
 454: 
 455:       G2INT(1)= (((r1amr1bdr2amr2bsq - r1amr1bsq*r2amr2bsq)*(r2ax - r2bx - r1ax + r1bx) + &
 456:  &    r1apr2bmr2amr1bsq*((r2ax - r2bx)*r1amr1bsq + r1amr1bdr2amr2b*(-r1ax + r1bx))))/DUMMY
 457:       G2INT(2)= (((r1amr1bdr2amr2bsq - r1amr1bsq*r2amr2bsq)*(r2ay - r2by - r1ay + r1by) + &
 458:  &    r1apr2bmr2amr1bsq*((r2ay - r2by)*r1amr1bsq + r1amr1bdr2amr2b*(-r1ay + r1by))))/DUMMY
 459:       G2INT(3)= (((r1amr1bdr2amr2bsq - r1amr1bsq*r2amr2bsq)*(r2az - r2bz - r1az + r1bz) + &
 460:  &    r1apr2bmr2amr1bsq*((r2az - r2bz)*r1amr1bsq + r1amr1bdr2amr2b*(-r1az + r1bz))))/DUMMY
446:    ENDIF461:    ENDIF
447: ENDIF462: ENDIF
448: !463: !
449: ! Convert derivatives of distance^2 to derivative of distance.464: ! Convert derivatives of distance^2 to derivative of distance.
450: ! We have cancelled a factor of two above and below!465: ! We have cancelled a factor of two above and below!
451: !466: !
452: G2(1:3)=G2(1:3)/D2467: G2(1:3)=G2(1:3)/D2
453: G1(1:3)=G1(1:3)/D1468: G1(1:3)=G1(1:3)/D1
454: IF (.NOT.NOINT) THEN469: IF (.NOT.NOINT) THEN
455:    G1INT(1:3)=G1INT(1:3)/DINT470:    G1INT(1:3)=G1INT(1:3)/DINT
456:    G2INT(1:3)=G2INT(1:3)/DINT471:    G2INT(1:3)=G2INT(1:3)/DINT
457: ENDIF472: ENDIF
458: 473: 
 474: ! PRINT '(A,3G12.5,L5)','D2,D1,DINT,NOINT=',D2,D1,DINT,NOINT
 475: 
459: END SUBROUTINE MINMAXD2476: END SUBROUTINE MINMAXD2
460: 477: 
461: SUBROUTINE MINMAXD2R(R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ,R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ, &478: SUBROUTINE MINMAXD2R(R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ,R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ, &
462:   &                 D2,D1,DINT,DSQ2,DSQ1,DSQI,G1,G2,G1INT,G2INT,NOINT,DEBUG,INTCONSTRAINREPCUT)479:   &                 D2,D1,DINT,DSQ2,DSQ1,DSQI,G1,G2,G1INT,G2INT,NOINT,DEBUG,INTCONSTRAINREPCUT)
463: IMPLICIT NONE480: IMPLICIT NONE
464: DOUBLE PRECISION R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ,R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ,D2,D1,DINT, DUMMY2481: DOUBLE PRECISION R1AX,R1AY,R1AZ,R2AX,R2AY,R2AZ,R1BX,R1BY,R1BZ,R2BX,R2BY,R2BZ,D2,D1,DINT, DUMMY2
465: DOUBLE PRECISION G1(3),G2(3),G1INT(3),G2INT(3),INTCONSTRAINREPCUT482: DOUBLE PRECISION G1(3),G2(3),G1INT(3),G2INT(3),INTCONSTRAINREPCUT
466: DOUBLE PRECISION DSQ2, DSQ1, DSQI, r1apr2bmr2amr1bsq, r1amr1bsq, r2amr2bsq483: DOUBLE PRECISION DSQ2, DSQ1, DSQI, r1apr2bmr2amr1bsq, r1amr1bsq, r2amr2bsq
467: DOUBLE PRECISION r1amr1bdr2amr2b, r1amr1bdr2amr2bsq, DUMMY484: DOUBLE PRECISION r1amr1bdr2amr2b, r1amr1bdr2amr2bsq, DUMMY
468: LOGICAL NOINT, DEBUG485: LOGICAL NOINT, DEBUG
499: NOINT=.TRUE.516: NOINT=.TRUE.
500: IF ((DUMMY.GT.0.0D0).AND.(DUMMY.LT.1.0D0)) NOINT=.FALSE.517: IF ((DUMMY.GT.0.0D0).AND.(DUMMY.LT.1.0D0)) NOINT=.FALSE.
501: G1INT(1:3)=0.0D0518: G1INT(1:3)=0.0D0
502: G2INT(1:3)=0.0D0519: G2INT(1:3)=0.0D0
503: D2=SQRT(DSQ2)520: D2=SQRT(DSQ2)
504: D1=SQRT(DSQ1)521: D1=SQRT(DSQ1)
505: DSQI=1.0D10522: DSQI=1.0D10
506: DINT=1.0D10523: DINT=1.0D10
507: IF (.NOT.NOINT) THEN524: IF (.NOT.NOINT) THEN
508:    r1amr1bdr2amr2bsq=r1amr1bdr2amr2b**2525:    r1amr1bdr2amr2bsq=r1amr1bdr2amr2b**2
509:    DUMMY2=r1amr1bdr2amr2bsq - DSQ1*DSQ2526:    DSQI=MAX((-r1amr1bdr2amr2bsq + DSQ1*DSQ2)/r1apr2bmr2amr1bsq,0.0D0)
510:    DSQI=MAX(-DUMMY2/r1apr2bmr2amr1bsq,0.0D0) 
511:    DUMMY=r1apr2bmr2amr1bsq**2527:    DUMMY=r1apr2bmr2amr1bsq**2
512:    DINT=SQRT(DSQI)528:    DINT=SQRT(DSQI)
513:    IF (DINT.LE.0.0D0) THEN529:    IF (DINT.LE.0.0D0) THEN
514:       NOINT=.TRUE.530:       NOINT=.TRUE.
515:    ELSEIF (DINT.LE.INTCONSTRAINREPCUT) THEN ! skip otherwise531:    ELSEIF (DINT.LE.INTCONSTRAINREPCUT) THEN ! skip otherwise
516:       DUMMY2=r1amr1bdr2amr2bsq - DSQ1*DSQ2532:       DUMMY2=r1amr1bdr2amr2bsq - DSQ1*DSQ2
517:       G1INT(1:3)= (DUMMY2*(G1(1:3) - G2(1:3)) + r1apr2bmr2amr1bsq*(G1(1:3)*DSQ2 -G2(1:3)*r1amr1bdr2amr2b))/DUMMY533:       G1INT(1:3)= (DUMMY2*(G1(1:3) - G2(1:3)) + r1apr2bmr2amr1bsq*(G1(1:3)*DSQ2 -G2(1:3)*r1amr1bdr2amr2b))/DUMMY
518:       G2INT(1:3)= (DUMMY2*(G2(1:3) - G1(1:3)) + r1apr2bmr2amr1bsq*(G2(1:3)*DSQ1 -G1(1:3)*r1amr1bdr2amr2b))/DUMMY534:       G2INT(1:3)= (DUMMY2*(G2(1:3) - G1(1:3)) + r1apr2bmr2amr1bsq*(G2(1:3)*DSQ1 -G1(1:3)*r1amr1bdr2amr2b))/DUMMY
519:    ENDIF535:    ENDIF
520: ENDIF536: ENDIF
521: !537: !
522: ! Convert derivatives of distance^2 to derivative of distance.538: ! Convert derivatives of distance^2 to derivative of distance.
523: ! We have cancelled a factor of two above and below!539: ! We have cancelled a factor of two above and below!
524: !540: !
 541: IF (r1apr2bmr2amr1bsq.EQ.0.0D0) THEN
 542:    WRITE(*, '(A,3G20.10)') 'D2,D1,DINT=',D2,D1,DINT
 543:    STOP
 544: ENDIF
525: G2(1:3)=G2(1:3)/D2545: G2(1:3)=G2(1:3)/D2
526: G1(1:3)=G1(1:3)/D1546: G1(1:3)=G1(1:3)/D1
527: IF (.NOT.NOINT) THEN547: IF (.NOT.NOINT) THEN
528: !  IF (DINT.EQ.0.0D0) THEN548: !  IF (DINT.EQ.0.0D0) THEN
529: !     PRINT '(A,G20.10)','minmaxd2r> ERROR *** DINT=',DINT549: !     PRINT '(A,G20.10)','minmaxd2r> ERROR *** DINT=',DINT
530: !     PRINT *,'original dummy=',((r1ax-r1bx)*(r1ax-r1bx-r2ax+r2bx)+ &550: !     PRINT *,'original dummy=',((r1ax-r1bx)*(r1ax-r1bx-r2ax+r2bx)+ &
531: ! &        (r1ay-r1by)*(r1ay-r1by-r2ay+r2by)+(r1az-r1bz)*(r1az-r1bz-r2az+r2bz))/r1apr2bmr2amr1bsq551: ! &        (r1ay-r1by)*(r1ay-r1by-r2ay+r2by)+(r1az-r1bz)*(r1az-r1bz-r2az+r2bz))/r1apr2bmr2amr1bsq
532: !     PRINT *,'r1amr1bdr2amr2b=',r1amr1bdr2amr2b552: !     PRINT *,'r1amr1bdr2amr2b=',r1amr1bdr2amr2b
533: !     PRINT *,'r1amr1bdr2amr2bsq=',r1amr1bdr2amr2bsq553: !     PRINT *,'r1amr1bdr2amr2bsq=',r1amr1bdr2amr2bsq
534: !     PRINT *,'DSQ1=',DSQ1554: !     PRINT *,'DSQ1=',DSQ1


r33464/intlbfgs.f90 2017-11-11 18:30:19.102116805 +0000 r33463/intlbfgs.f90 2017-11-11 18:30:19.930127770 +0000
1163:             EEE(1:INTIMAGE+3)=0.0D01163:             EEE(1:INTIMAGE+3)=0.0D0
1164:             STEPIMAGE(1:INTIMAGE+1)=0.0D01164:             STEPIMAGE(1:INTIMAGE+1)=0.0D0
1165: 1165: 
1166:             X=>XYZ((3*NATOMS)+1:(3*NATOMS)*(INTIMAGE+2))1166:             X=>XYZ((3*NATOMS)+1:(3*NATOMS)*(INTIMAGE+2))
1167:             G=>GGG((3*NATOMS)+1:(3*NATOMS)*(INTIMAGE+2))1167:             G=>GGG((3*NATOMS)+1:(3*NATOMS)*(INTIMAGE+2))
1168:             INTIMAGE=INTIMAGE+11168:             INTIMAGE=INTIMAGE+1
1169:             D=(3*NATOMS)*INTIMAGE1169:             D=(3*NATOMS)*INTIMAGE
1170:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)1170:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)
1171:             IF (QCIADDREP.GT.0) THEN1171:             IF (QCIADDREP.GT.0) THEN
1172:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1172:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1173: !           ELSEIF (CHECKCONINT) THEN1173:             ELSEIF (CHECKCONINT) THEN
1174:             ELSE 
1175:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1174:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1176: !           ELSE1175:             ELSE
1177: !              CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1176:                CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1178:             ENDIF1177:             ENDIF
1179: !           GOTO 8641178: !           GOTO 864
1180:          ENDIF1179:          ENDIF
1181:          IF (REMOVEIMAGE.OR.((DMIN.LT.IMSEPMIN).AND.(INTIMAGE.GT.1))) THEN1180:          IF (REMOVEIMAGE.OR.((DMIN.LT.IMSEPMIN).AND.(INTIMAGE.GT.1))) THEN
1182:             IF (REMOVEIMAGE) JMIN=JMAXEEE1181:             IF (REMOVEIMAGE) JMIN=JMAXEEE
1183:             IF (JMIN.EQ.1) JMIN=21182:             IF (JMIN.EQ.1) JMIN=2
1184:             WRITE(*,'(A,I6,A,I6)') ' intlbfgs> Remove image ',JMIN1183:             WRITE(*,'(A,I6,A,I6)') ' intlbfgs> Remove image ',JMIN
1185:             NITERUSE=01184:             NITERUSE=0
1186:             ALLOCATE(DPTMP(3*NATOMS*(INTIMAGE+2)))1185:             ALLOCATE(DPTMP(3*NATOMS*(INTIMAGE+2)))
1187:             DPTMP(1:3*NATOMS*(INTIMAGE+2))=XYZ(1:3*NATOMS*(INTIMAGE+2))1186:             DPTMP(1:3*NATOMS*(INTIMAGE+2))=XYZ(1:3*NATOMS*(INTIMAGE+2))
1244:             EEE(1:INTIMAGE+1)=0.0D01243:             EEE(1:INTIMAGE+1)=0.0D0
1245:             STEPIMAGE(1:INTIMAGE-1)=0.0D01244:             STEPIMAGE(1:INTIMAGE-1)=0.0D0
1246: 1245: 
1247:             X=>XYZ((3*NATOMS)+1:(3*NATOMS)*(INTIMAGE))1246:             X=>XYZ((3*NATOMS)+1:(3*NATOMS)*(INTIMAGE))
1248:             G=>GGG((3*NATOMS)+1:(3*NATOMS)*(INTIMAGE))1247:             G=>GGG((3*NATOMS)+1:(3*NATOMS)*(INTIMAGE))
1249:             INTIMAGE=INTIMAGE-11248:             INTIMAGE=INTIMAGE-1
1250:             D=(3*NATOMS)*INTIMAGE1249:             D=(3*NATOMS)*INTIMAGE
1251:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)1250:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)
1252:             IF (QCIADDREP.GT.0) THEN1251:             IF (QCIADDREP.GT.0) THEN
1253:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1252:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1254: !           ELSEIF (CHECKCONINT) THEN1253:             ELSEIF (CHECKCONINT) THEN
1255:             ELSE 
1256:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1254:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1257: !           ELSE1255:             ELSE
1258: !              CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1256:                CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1259:             ENDIF1257:             ENDIF
1260:             NLASTGOODE=NITERDONE1258:             NLASTGOODE=NITERDONE
1261:             LASTGOODE=ETOTAL1259:             LASTGOODE=ETOTAL
1262: !           GOTO 8641260: !           GOTO 864
1263:          ENDIF1261:          ENDIF
1264:       ELSE1262:       ELSE
1265:          DMAX=-1.0D01263:          DMAX=-1.0D0
1266:          ADMAX=-1.0D01264:          ADMAX=-1.0D0
1267:          DMIN=HUGE(1.0D0)1265:          DMIN=HUGE(1.0D0)
1268:          DUMMY2=0.0D01266:          DUMMY2=0.0D0
1325: !     DO J2=2,INTIMAGE+21323: !     DO J2=2,INTIMAGE+2
1326: !        CALL MINPERMDIST(XYZ((J2-2)*3*NATOMS+1:(J2-1)*3*NATOMS),XYZ((J2-1)*3*NATOMS+1:J2*3*NATOMS),NATOMS,LDEBUG, &1324: !        CALL MINPERMDIST(XYZ((J2-2)*3*NATOMS+1:(J2-1)*3*NATOMS),XYZ((J2-1)*3*NATOMS+1:J2*3*NATOMS),NATOMS,LDEBUG, &
1327: ! &                    PARAM1,PARAM2,PARAM3,BULKT,TWOD,DIST,DIST2,RIGIDBODY,RMAT)1325: ! &                    PARAM1,PARAM2,PARAM3,BULKT,TWOD,DIST,DIST2,RIGIDBODY,RMAT)
1328: !     ENDDO1326: !     ENDDO
1329: !  ENDIF1327: !  ENDIF
1330: 1328: 
1331:    IF (.NOT.SWITCHED) THEN1329:    IF (.NOT.SWITCHED) THEN
1332:       IF (MOD(NITERDONE,CHECKREPINTERVAL).EQ.0) CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)1330:       IF (MOD(NITERDONE,CHECKREPINTERVAL).EQ.0) CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)
1333:       IF (QCIADDREP.GT.0) THEN1331:       IF (QCIADDREP.GT.0) THEN
1334:          CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1332:          CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1335: !     ELSEIF (CHECKCONINT) THEN1333:       ELSEIF (CHECKCONINT) THEN
1336:       ELSE 
1337:          CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1334:          CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1338: !     ELSE1335:       ELSE
1339: !        CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1336:          CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1340:       ENDIF1337:       ENDIF
1341: 1338: 
1342:       IF ((ETOTAL-EOLD.LT.1.0D100).OR.ADDATOM) THEN ! MAXERISE effectively set to 1.0D100 here1339:       IF ((ETOTAL-EOLD.LT.1.0D100).OR.ADDATOM) THEN ! MAXERISE effectively set to 1.0D100 here
1343:          EOLD=ETOTAL1340:          EOLD=ETOTAL
1344:          GLAST(1:D)=G(1:D)1341:          GLAST(1:D)=G(1:D)
1345:          XSAVE(1:D)=X(1:D)1342:          XSAVE(1:D)=X(1:D)
1346:       ELSE1343:       ELSE
1347:          NDECREASE=NDECREASE+11344:          NDECREASE=NDECREASE+1
1348:          IF (NDECREASE.GT.5) THEN1345:          IF (NDECREASE.GT.5) THEN
1349:             NFAIL=NFAIL+11346:             NFAIL=NFAIL+1
1369:             CALL POTENTIAL(XYZ((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4),GGG((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4),EEE(J4), &1366:             CALL POTENTIAL(XYZ((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4),GGG((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4),EEE(J4), &
1370:   &                                    .TRUE.,.FALSE.)1367:   &                                    .TRUE.,.FALSE.)
1371:             ETOTALTMP=ETOTALTMP+EEE(J4)1368:             ETOTALTMP=ETOTALTMP+EEE(J4)
1372:          ENDDO1369:          ENDDO
1373:       ENDIF1370:       ENDIF
1374:       EEETMP(1:INTIMAGE+2)=EEE(1:INTIMAGE+2)1371:       EEETMP(1:INTIMAGE+2)=EEE(1:INTIMAGE+2)
1375:       MYGTMP(1:D)=G(1:D)1372:       MYGTMP(1:D)=G(1:D)
1376:       IF (USEFRAC.LT.1.0D0) THEN1373:       IF (USEFRAC.LT.1.0D0) THEN
1377:          IF (QCIADDREP.GT.0) THEN1374:          IF (QCIADDREP.GT.0) THEN
1378:             CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1375:             CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1379: !        ELSEIF (CHECKCONINT) THEN1376:          ELSEIF (CHECKCONINT) THEN
1380:          ELSE 
1381:             CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1377:             CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1382: !        ELSE1378:          ELSE
1383: !           CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1379:             CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1384:          ENDIF1380:          ENDIF
1385:       ELSE1381:       ELSE
1386:          ETOTAL=0.0D01382:          ETOTAL=0.0D0
1387:          G(1:D)=0.0D01383:          G(1:D)=0.0D0
1388:       ENDIF1384:       ENDIF
1389:       ETOTAL=USEFRAC*ETOTALTMP+(1.0D0-USEFRAC)*ETOTAL1385:       ETOTAL=USEFRAC*ETOTALTMP+(1.0D0-USEFRAC)*ETOTAL
1390:       G(1:D)=USEFRAC*MYGTMP(1:D)+(1.0D0-USEFRAC)*G(1:D)1386:       G(1:D)=USEFRAC*MYGTMP(1:D)+(1.0D0-USEFRAC)*G(1:D)
1391:       RMS=SUM(G(1:D)**2)1387:       RMS=SUM(G(1:D)**2)
1392:       RMS=SQRT(RMS/((3*NATOMS)*INTIMAGE))1388:       RMS=SQRT(RMS/((3*NATOMS)*INTIMAGE))
1393:       EEE(1:INTIMAGE+2)=USEFRAC*EEETMP(1:INTIMAGE+2)+(1.0D0-USEFRAC)*EEE(1:INTIMAGE+2)1389:       EEE(1:INTIMAGE+2)=USEFRAC*EEETMP(1:INTIMAGE+2)+(1.0D0-USEFRAC)*EEE(1:INTIMAGE+2)
1546:             DO J1=1,NATOMS1542:             DO J1=1,NATOMS
1547:                IF (ATOMACTIVE(J1)) WRITE(*,'(A,I6)') ' active atom ',J11543:                IF (ATOMACTIVE(J1)) WRITE(*,'(A,I6)') ' active atom ',J1
1548:             ENDDO1544:             ENDDO
1549:             STOP1545:             STOP
1550:          ENDIF1546:          ENDIF
1551:          ADDATOM=.TRUE.1547:          ADDATOM=.TRUE.
1552: 1548: 
1553:          CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)1549:          CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)
1554:          IF (QCIADDREP.GT.0) THEN1550:          IF (QCIADDREP.GT.0) THEN
1555:             CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1551:             CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1556: !        ELSEIF (CHECKCONINT) THEN1552:          ELSEIF (CHECKCONINT) THEN
1557:          ELSE 
1558:             CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1553:             CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1559: !        ELSE1554:          ELSE
1560: !           CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1555:             CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1561:          ENDIF1556:          ENDIF
1562:       ENDIF1557:       ENDIF
1563:       LASTGOODE=ETOTAL1558:       LASTGOODE=ETOTAL
1564:    ENDIF1559:    ENDIF
1565: 1560: 
1566:    EXITSTATUS=01561:    EXITSTATUS=0
1567:    INTDGUESS=DIAG(1) ! should be ok for subsequent runs of the same system DJW1562:    INTDGUESS=DIAG(1) ! should be ok for subsequent runs of the same system DJW
1568:    IF ((.NOT.SWITCHED).AND.(MAXRMS<=INTRMSTOL).AND.NITERDONE>1) EXITSTATUS=1 1563:    IF ((.NOT.SWITCHED).AND.(MAXRMS<=INTRMSTOL).AND.NITERDONE>1) EXITSTATUS=1 
1569:    IF (SWITCHED.AND.(MAXRMS<=CONVR).AND.NITERDONE>1) EXITSTATUS=1 1564:    IF (SWITCHED.AND.(MAXRMS<=CONVR).AND.NITERDONE>1) EXITSTATUS=1 
1570:    IF (NITERDONE==NSTEPSMAX) EXITSTATUS=21565:    IF (NITERDONE==NSTEPSMAX) EXITSTATUS=2
2391:                      ELSE2386:                      ELSE
2392:                         XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+1:(J1-1)*3*NATOMS+3*(NEWATOM-1)+3)=SOL2(1:3)2387:                         XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+1:(J1-1)*3*NATOMS+3*(NEWATOM-1)+3)=SOL2(1:3)
2393:                      ENDIF2388:                      ENDIF
2394:                   ENDIF2389:                   ENDIF
2395:                ENDIF2390:                ENDIF
2396: 2391: 
2397:             ENDDO2392:             ENDDO
2398:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),NNREPSAVE,NREPSAVE+1) ! set up repulsive neighbour list2393:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),NNREPSAVE,NREPSAVE+1) ! set up repulsive neighbour list
2399:             IF (QCIADDREP.GT.0) THEN2394:             IF (QCIADDREP.GT.0) THEN
2400:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2395:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2401: !           ELSEIF (CHECKCONINT) THEN2396:             ELSEIF (CHECKCONINT) THEN
2402:             ELSE 
2403:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2397:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2404: !           ELSE2398:             ELSE
2405: !              CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2399:                CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2406:             ENDIF2400:             ENDIF
2407:             ESAVE0=ETOTAL2401:             ESAVE0=ETOTAL
2408:             DO J1=2,INTIMAGE+12402:             DO J1=2,INTIMAGE+1
2409:                XSAVE0(1:3,J1)=XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+1:(J1-1)*3*NATOMS+3*(NEWATOM-1)+3)2403:                XSAVE0(1:3,J1)=XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+1:(J1-1)*3*NATOMS+3*(NEWATOM-1)+3)
2410:             ENDDO2404:             ENDDO
2411:          ENDIF2405:          ENDIF
2412: 2406: 
2413: !          IF ((.NOT.IDONE).AND.(NDFORNEWATOM.GE.3)) THEN2407: !          IF ((.NOT.IDONE).AND.(NDFORNEWATOM.GE.3)) THEN
2414: !             IDONE=.TRUE.2408: !             IDONE=.TRUE.
2415: ! !2409: ! !
2638:                      ELSE2632:                      ELSE
2639:                         XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+1:(J1-1)*3*NATOMS+3*(NEWATOM-1)+3)=SOL2(1:3)2633:                         XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+1:(J1-1)*3*NATOMS+3*(NEWATOM-1)+3)=SOL2(1:3)
2640:                      ENDIF2634:                      ENDIF
2641:                   ENDIF2635:                   ENDIF
2642:                ENDIF2636:                ENDIF
2643:             ENDDO2637:             ENDDO
2644: 2638: 
2645:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),NNREPSAVE,NREPSAVE+1) ! set up repulsive neighbour list2639:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),NNREPSAVE,NREPSAVE+1) ! set up repulsive neighbour list
2646:             IF (QCIADDREP.GT.0) THEN2640:             IF (QCIADDREP.GT.0) THEN
2647:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2641:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2648: !           ELSEIF (CHECKCONINT) THEN2642:             ELSEIF (CHECKCONINT) THEN
2649:             ELSE 
2650:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2643:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2651: !           ELSE2644:             ELSE
2652: !              CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2645:                CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2653:             ENDIF2646:             ENDIF
2654:             ESAVEC=ETOTAL2647:             ESAVEC=ETOTAL
2655:             DO J1=2,INTIMAGE+12648:             DO J1=2,INTIMAGE+1
2656:                XSAVEC(1:3,J1)=XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+1:(J1-1)*3*NATOMS+3*(NEWATOM-1)+3)2649:                XSAVEC(1:3,J1)=XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+1:(J1-1)*3*NATOMS+3*(NEWATOM-1)+3)
2657:             ENDDO2650:             ENDDO
2658:          ENDIF2651:          ENDIF
2659: !2652: !
2660: ! Standard linear interpolation, with constraint distance scaled by FRAC.2653: ! Standard linear interpolation, with constraint distance scaled by FRAC.
2661: ! Works for FRAC as small as 0.1 with repulsion turned off.2654: ! Works for FRAC as small as 0.1 with repulsion turned off.
2662: ! We use an appropriately weighted displacement from atom CONLIST(1) using the displacements2655: ! We use an appropriately weighted displacement from atom CONLIST(1) using the displacements
2672:                XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+2)=XYZ((J1-1)*3*NATOMS+3*(CONLIST(1)-1)+2)  &2665:                XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+2)=XYZ((J1-1)*3*NATOMS+3*(CONLIST(1)-1)+2)  &
2673:  &            +(INTIMAGE-J1+2)*FRAC*(XYZ(3*(NEWATOM-1)+2)-XYZ(3*(CONLIST(1)-1)+2))/(INTIMAGE+1) &2666:  &            +(INTIMAGE-J1+2)*FRAC*(XYZ(3*(NEWATOM-1)+2)-XYZ(3*(CONLIST(1)-1)+2))/(INTIMAGE+1) &
2674:  &   +(J1-1)*(XYZ(3*NATOMS*(INTIMAGE+1)+3*(NEWATOM-1)+2)-XYZ(3*NATOMS*(INTIMAGE+1)+3*(CONLIST(1)-1)+2))/(INTIMAGE+1)2667:  &   +(J1-1)*(XYZ(3*NATOMS*(INTIMAGE+1)+3*(NEWATOM-1)+2)-XYZ(3*NATOMS*(INTIMAGE+1)+3*(CONLIST(1)-1)+2))/(INTIMAGE+1)
2675:                XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+3)=XYZ((J1-1)*3*NATOMS+3*(CONLIST(1)-1)+3)  &2668:                XYZ((J1-1)*3*NATOMS+3*(NEWATOM-1)+3)=XYZ((J1-1)*3*NATOMS+3*(CONLIST(1)-1)+3)  &
2676:  &            +(INTIMAGE-J1+2)*FRAC*(XYZ(3*(NEWATOM-1)+3)-XYZ(3*(CONLIST(1)-1)+3))/(INTIMAGE+1) &2669:  &            +(INTIMAGE-J1+2)*FRAC*(XYZ(3*(NEWATOM-1)+3)-XYZ(3*(CONLIST(1)-1)+3))/(INTIMAGE+1) &
2677:  &   +(J1-1)*(XYZ(3*NATOMS*(INTIMAGE+1)+3*(NEWATOM-1)+3)-XYZ(3*NATOMS*(INTIMAGE+1)+3*(CONLIST(1)-1)+3))/(INTIMAGE+1)2670:  &   +(J1-1)*(XYZ(3*NATOMS*(INTIMAGE+1)+3*(NEWATOM-1)+3)-XYZ(3*NATOMS*(INTIMAGE+1)+3*(CONLIST(1)-1)+3))/(INTIMAGE+1)
2678:             ENDDO2671:             ENDDO
2679:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),NNREPSAVE,NREPSAVE+1) ! set up repulsive neighbour list2672:             CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),NNREPSAVE,NREPSAVE+1) ! set up repulsive neighbour list
2680:             IF (QCIADDREP.GT.0) THEN2673:             IF (QCIADDREP.GT.0) THEN
2681:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2674:                CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2682: !           ELSEIF (CHECKCONINT) THEN2675:             ELSEIF (CHECKCONINT) THEN
2683:             ELSE 
2684:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2676:                CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2685: !           ELSE2677:             ELSE
2686: !              CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2678:                CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2687:             ENDIF2679:             ENDIF
2688:          ENDIF2680:          ENDIF
2689: 2681: 
2690:          IF (DEBUG) WRITE(*,'(A,4G15.5)') ' intlbfgs> energies for constrained, preserved, closest, and linear schemes=', &2682:          IF (DEBUG) WRITE(*,'(A,4G15.5)') ' intlbfgs> energies for constrained, preserved, closest, and linear schemes=', &
2691:   &              ESAVE0,ESAVED,ESAVEC,ETOTAL2683:   &              ESAVE0,ESAVED,ESAVEC,ETOTAL
2692:     2684:     
2693:          IF ((ETOTAL.LT.ESAVEC).AND.(ETOTAL.LT.ESAVED).AND.(ETOTAL.LT.ESAVE0)) THEN2685:          IF ((ETOTAL.LT.ESAVEC).AND.(ETOTAL.LT.ESAVED).AND.(ETOTAL.LT.ESAVE0)) THEN
2694:             IF (DEBUG) WRITE(*,'(A,2G20.10)') ' intlbfgs> lowest energy from linear interpolation'2686:             IF (DEBUG) WRITE(*,'(A,2G20.10)') ' intlbfgs> lowest energy from linear interpolation'
2695:          ELSE IF ((ESAVEC.LT.ESAVED).AND.(ESAVEC.LT.ESAVE0)) THEN2687:          ELSE IF ((ESAVEC.LT.ESAVED).AND.(ESAVEC.LT.ESAVE0)) THEN
2696:             IF (DEBUG) WRITE(*,'(A,2G20.10)') ' intlbfgs> lowest energy from interpolation using closest atoms'2688:             IF (DEBUG) WRITE(*,'(A,2G20.10)') ' intlbfgs> lowest energy from interpolation using closest atoms'
2760: ! Turn frozen images off for new added atom.2752: ! Turn frozen images off for new added atom.
2761: !2753: !
2762: !     IF (DEBUG) WRITE(*,'(A)') ' intlbfgs> turning off frozen images'2754: !     IF (DEBUG) WRITE(*,'(A)') ' intlbfgs> turning off frozen images'
2763: !     IF (FREEZENODEST) IMGFREEZE(1:INTIMAGE)=.FALSE.2755: !     IF (FREEZENODEST) IMGFREEZE(1:INTIMAGE)=.FALSE.
2764:       CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),NNREPSAVE,NREPSAVE+1) ! set up repulsive neighbour list2756:       CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),NNREPSAVE,NREPSAVE+1) ! set up repulsive neighbour list
2765: !2757: !
2766: ! need a new gradient since the active atom has changed !2758: ! need a new gradient since the active atom has changed !
2767: !2759: !
2768:       IF (QCIADDREP.GT.0) THEN2760:       IF (QCIADDREP.GT.0) THEN
2769:          CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2761:          CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2770: !     ELSEIF (CHECKCONINT) THEN2762:       ELSEIF (CHECKCONINT) THEN
2771:       ELSE 
2772:          CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2763:          CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2773: !     ELSE2764:       ELSE
2774: !        CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)2765:          CALL CONGRAD(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
2775:       ENDIF2766:       ENDIF
2776: 2767: 
2777: END SUBROUTINE DOADDATOM2768: END SUBROUTINE DOADDATOM
2778: 2769: 
2779: SUBROUTINE CHECKPERC(LXYZ,LINTCONSTRAINTTOL,NQCIFREEZE,NCPFIT)2770: SUBROUTINE CHECKPERC(LXYZ,LINTCONSTRAINTTOL,NQCIFREEZE,NCPFIT)
2780: USE KEY, ONLY : ATOMACTIVE, NCONSTRAINT, INTFROZEN, CONI, CONJ, CONDISTREF, INTCONMAX, INTCONSTRAINTTOL, &2771: USE KEY, ONLY : ATOMACTIVE, NCONSTRAINT, INTFROZEN, CONI, CONJ, CONDISTREF, INTCONMAX, INTCONSTRAINTTOL, &
2781:   &             INTCONSEP, NCONGEOM, CONGEOM, CONIFIX, CONJFIX, CONDISTREFFIX, INTCONCUT, &2772:   &             INTCONSEP, NCONGEOM, CONGEOM, CONIFIX, CONJFIX, CONDISTREFFIX, INTCONCUT, &
2782:   &             NCONSTRAINTFIX, BULKT, TWOD, RIGIDBODY, CONDATT, CONCUT, CONCUTFIX, &2773:   &             NCONSTRAINTFIX, BULKT, TWOD, RIGIDBODY, CONDATT, CONCUT, CONCUTFIX, &
2783:   &             BONDS, QCIAMBERT, QCIADDREP, QCIADDREPCUT, QCIBONDS, QCISECOND2774:   &             BONDS, QCIAMBERT, QCIADDREP, QCIADDREPCUT, QCIBONDS, QCISECOND
2784: USE COMMONS, ONLY: NATOMS, DEBUG, PARAM1, PARAM2, PARAM32775: USE COMMONS, ONLY: NATOMS, DEBUG, PARAM1, PARAM2, PARAM3


r33464/Makefile 2017-11-11 18:30:19.370120354 +0000 r33463/Makefile 2017-11-11 18:30:20.210131478 +0000
  1: # CMAKE generated file: DO NOT EDIT!  1: CXX = /usr/bin/c++
  2: # Generated by "Unix Makefiles" Generator, CMake Version 3.0  2: CXXFLAGS = -O0 -lstdc++
   3: #CXXFLAGS = -openmp -Wl,-m,elf_x86_64 -w -O0
   4: 
   5: AR = /usr/bin/ar
   6: 
   7: MBPOL_OBJ = libmbpol.o \
   8:             poly-2b-v6x.o poly-2b-v6x-nogrd.o \
   9:             poly-3b-v2x.o poly-3b-v2x-nogrd.o \
  10:             ttm4-es.o ttm4-smear.o gammq.o tang-toennies.o ps.o \
  11:             x2b-dispersion.o x2b-v9x.o x3b-v2x.o mbpol.o
  3:  12: 
  4: # Default target executed when no arguments are given to make. 13: all: libmbpol.a
  5: default_target: all 
  6: .PHONY : default_target 
  7:  14: 
  8: # Allow only one "make -f Makefile2" at a time, but pass parallelism. 15: libmbpol.a: $(MBPOL_OBJ)
  9: .NOTPARALLEL: 16:         $(AR) cru libmbpol.a $(MBPOL_OBJ)
 10: .PHONY : .NOTPARALLEL 
 11:  17: 
 12: #============================================================================= 
 13: # Special targets provided by cmake. 
 14:  
 15: # Disable implicit rules so canonical targets will work. 
 16: .SUFFIXES: 
 17:  
 18: # Remove some rules from gmake that .SUFFIXES does not remove. 
 19: SUFFIXES = 
 20:  
 21: .SUFFIXES: .hpux_make_needs_suffix_list 
 22:  
 23: # Suppress display of executed commands. 
 24: $(VERBOSE).SILENT: 
 25:  
 26: # A target that is always out of date. 
 27: cmake_force: 
 28: .PHONY : cmake_force 
 29:  
 30: #============================================================================= 
 31: # Set environment variables for the build. 
 32:  
 33: # The shell in which to execute make rules. 
 34: SHELL = /bin/sh 
 35:  
 36: # The CMake executable. 
 37: CMAKE_COMMAND = /usr/local/chemistry/cmake/3.0.0/bin/cmake 
 38:  
 39: # The command to remove a file. 
 40: RM = /usr/local/chemistry/cmake/3.0.0/bin/cmake -E remove -f 
 41:  
 42: # Escaping for special characters. 
 43: EQUALS = = 
 44:  
 45: # The top-level source directory on which CMake was run. 
 46: CMAKE_SOURCE_DIR = /home/wales/svn/OPTIM/source 
 47:  
 48: # The top-level build directory on which CMake was run. 
 49: CMAKE_BINARY_DIR = /home/wales/svn/OPTIM/source 
 50:  
 51: #============================================================================= 
 52: # Targets provided globally by CMake. 
 53:  
 54: # Special rule for the target edit_cache 
 55: edit_cache: 
 56:         @$(CMAKE_COMMAND) -E cmake_echo_color --switch=$(COLOR) --cyan "Running CMake cache editor..." 
 57:         /usr/local/chemistry/cmake/3.0.0/bin/ccmake -H$(CMAKE_SOURCE_DIR) -B$(CMAKE_BINARY_DIR) 
 58: .PHONY : edit_cache 
 59:  
 60: # Special rule for the target edit_cache 
 61: edit_cache/fast: edit_cache 
 62: .PHONY : edit_cache/fast 
 63:  
 64: # Special rule for the target rebuild_cache 
 65: rebuild_cache: 
 66:         @$(CMAKE_COMMAND) -E cmake_echo_color --switch=$(COLOR) --cyan "Running CMake to regenerate build system..." 
 67:         /usr/local/chemistry/cmake/3.0.0/bin/cmake -H$(CMAKE_SOURCE_DIR) -B$(CMAKE_BINARY_DIR) 
 68: .PHONY : rebuild_cache 
 69:  
 70: # Special rule for the target rebuild_cache 
 71: rebuild_cache/fast: rebuild_cache 
 72: .PHONY : rebuild_cache/fast 
 73:  
 74: # The main all target 
 75: all: cmake_check_build_system 
 76:         cd /home/wales/svn/OPTIM/source && $(CMAKE_COMMAND) -E cmake_progress_start /home/wales/svn/OPTIM/source/CMakeFiles /home/wales/svn/OPTIM/source/libmbpol/CMakeFiles/progress.marks 
 77:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f CMakeFiles/Makefile2 libmbpol/all 
 78:         $(CMAKE_COMMAND) -E cmake_progress_start /home/wales/svn/OPTIM/source/CMakeFiles 0 
 79: .PHONY : all 
 80:  
 81: # The main clean target 
 82: clean: 18: clean:
 83:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f CMakeFiles/Makefile2 libmbpol/clean 19:         rm -f *.a *.o
 84: .PHONY : clean 
 85:  
 86: # The main clean target 
 87: clean/fast: clean 
 88: .PHONY : clean/fast 
 89:  
 90: # Prepare targets for installation. 
 91: preinstall: all 
 92:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f CMakeFiles/Makefile2 libmbpol/preinstall 
 93: .PHONY : preinstall 
 94:  
 95: # Prepare targets for installation. 
 96: preinstall/fast: 
 97:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f CMakeFiles/Makefile2 libmbpol/preinstall 
 98: .PHONY : preinstall/fast 
 99:  
100: # clear depends 
101: depend: 
102:         cd /home/wales/svn/OPTIM/source && $(CMAKE_COMMAND) -H$(CMAKE_SOURCE_DIR) -B$(CMAKE_BINARY_DIR) --check-build-system CMakeFiles/Makefile.cmake 1 
103: .PHONY : depend 
104:  
105: # Convenience name for target. 
106: libmbpol/CMakeFiles/mbpollib.dir/rule: 
107:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f CMakeFiles/Makefile2 libmbpol/CMakeFiles/mbpollib.dir/rule 
108: .PHONY : libmbpol/CMakeFiles/mbpollib.dir/rule 
109:  
110: # Convenience name for target. 
111: mbpollib: libmbpol/CMakeFiles/mbpollib.dir/rule 
112: .PHONY : mbpollib 
113:  
114: # fast build rule for target. 
115: mbpollib/fast: 
116:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/build 
117: .PHONY : mbpollib/fast 
118:  
119: gammq.o: gammq.cpp.o 
120: .PHONY : gammq.o 
121:  
122: # target to build an object file 
123: gammq.cpp.o: 
124:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/gammq.cpp.o 
125: .PHONY : gammq.cpp.o 
126:  
127: gammq.i: gammq.cpp.i 
128: .PHONY : gammq.i 
129:  
130: # target to preprocess a source file 
131: gammq.cpp.i: 
132:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/gammq.cpp.i 
133: .PHONY : gammq.cpp.i 
134:  
135: gammq.s: gammq.cpp.s 
136: .PHONY : gammq.s 
137:  
138: # target to generate assembly for a file 
139: gammq.cpp.s: 
140:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/gammq.cpp.s 
141: .PHONY : gammq.cpp.s 
142:  
143: libmbpol.o: libmbpol.cpp.o 
144: .PHONY : libmbpol.o 
145:  
146: # target to build an object file 
147: libmbpol.cpp.o: 
148:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/libmbpol.cpp.o 
149: .PHONY : libmbpol.cpp.o 
150:  
151: libmbpol.i: libmbpol.cpp.i 
152: .PHONY : libmbpol.i 
153:  
154: # target to preprocess a source file 
155: libmbpol.cpp.i: 
156:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/libmbpol.cpp.i 
157: .PHONY : libmbpol.cpp.i 
158:  
159: libmbpol.s: libmbpol.cpp.s 
160: .PHONY : libmbpol.s 
161:  
162: # target to generate assembly for a file 
163: libmbpol.cpp.s: 
164:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/libmbpol.cpp.s 
165: .PHONY : libmbpol.cpp.s 
166:  
167: mbpol.o: mbpol.cpp.o 
168: .PHONY : mbpol.o 
169:  
170: # target to build an object file 
171: mbpol.cpp.o: 
172:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/mbpol.cpp.o 
173: .PHONY : mbpol.cpp.o 
174:  
175: mbpol.i: mbpol.cpp.i 
176: .PHONY : mbpol.i 
177:  
178: # target to preprocess a source file 
179: mbpol.cpp.i: 
180:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/mbpol.cpp.i 
181: .PHONY : mbpol.cpp.i 
182:  
183: mbpol.s: mbpol.cpp.s 
184: .PHONY : mbpol.s 
185:  
186: # target to generate assembly for a file 
187: mbpol.cpp.s: 
188:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/mbpol.cpp.s 
189: .PHONY : mbpol.cpp.s 
190:  
191: poly-2b-v6x-nogrd.o: poly-2b-v6x-nogrd.cpp.o 
192: .PHONY : poly-2b-v6x-nogrd.o 
193:  
194: # target to build an object file 
195: poly-2b-v6x-nogrd.cpp.o: 
196:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/poly-2b-v6x-nogrd.cpp.o 
197: .PHONY : poly-2b-v6x-nogrd.cpp.o 
198:  
199: poly-2b-v6x-nogrd.i: poly-2b-v6x-nogrd.cpp.i 
200: .PHONY : poly-2b-v6x-nogrd.i 
201:  
202: # target to preprocess a source file 
203: poly-2b-v6x-nogrd.cpp.i: 
204:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/poly-2b-v6x-nogrd.cpp.i 
205: .PHONY : poly-2b-v6x-nogrd.cpp.i 
206:  
207: poly-2b-v6x-nogrd.s: poly-2b-v6x-nogrd.cpp.s 
208: .PHONY : poly-2b-v6x-nogrd.s 
209:  
210: # target to generate assembly for a file 
211: poly-2b-v6x-nogrd.cpp.s: 
212:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/poly-2b-v6x-nogrd.cpp.s 
213: .PHONY : poly-2b-v6x-nogrd.cpp.s 
214:  
215: poly-2b-v6x.o: poly-2b-v6x.cpp.o 
216: .PHONY : poly-2b-v6x.o 
217:  
218: # target to build an object file 
219: poly-2b-v6x.cpp.o: 
220:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/poly-2b-v6x.cpp.o 
221: .PHONY : poly-2b-v6x.cpp.o 
222:  
223: poly-2b-v6x.i: poly-2b-v6x.cpp.i 
224: .PHONY : poly-2b-v6x.i 
225:  
226: # target to preprocess a source file 
227: poly-2b-v6x.cpp.i: 
228:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/poly-2b-v6x.cpp.i 
229: .PHONY : poly-2b-v6x.cpp.i 
230:  
231: poly-2b-v6x.s: poly-2b-v6x.cpp.s 
232: .PHONY : poly-2b-v6x.s 
233:  
234: # target to generate assembly for a file 
235: poly-2b-v6x.cpp.s: 
236:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/poly-2b-v6x.cpp.s 
237: .PHONY : poly-2b-v6x.cpp.s 
238:  
239: poly-3b-v2x-nogrd.o: poly-3b-v2x-nogrd.cpp.o 
240: .PHONY : poly-3b-v2x-nogrd.o 
241:  
242: # target to build an object file 
243: poly-3b-v2x-nogrd.cpp.o: 
244:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/poly-3b-v2x-nogrd.cpp.o 
245: .PHONY : poly-3b-v2x-nogrd.cpp.o 
246:  
247: poly-3b-v2x-nogrd.i: poly-3b-v2x-nogrd.cpp.i 
248: .PHONY : poly-3b-v2x-nogrd.i 
249:  
250: # target to preprocess a source file 
251: poly-3b-v2x-nogrd.cpp.i: 
252:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/poly-3b-v2x-nogrd.cpp.i 
253: .PHONY : poly-3b-v2x-nogrd.cpp.i 
254:  
255: poly-3b-v2x-nogrd.s: poly-3b-v2x-nogrd.cpp.s 
256: .PHONY : poly-3b-v2x-nogrd.s 
257:  
258: # target to generate assembly for a file 
259: poly-3b-v2x-nogrd.cpp.s: 
260:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/poly-3b-v2x-nogrd.cpp.s 
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265:  
266: # target to build an object file 
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280: .PHONY : poly-3b-v2x.s 
281:  
282: # target to generate assembly for a file 
283: poly-3b-v2x.cpp.s: 
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288: .PHONY : ps.o 
289:  
290: # target to build an object file 
291: ps.cpp.o: 
292:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/ps.cpp.o 
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295: ps.i: ps.cpp.i 
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297:  
298: # target to preprocess a source file 
299: ps.cpp.i: 
300:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/ps.cpp.i 
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303: ps.s: ps.cpp.s 
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305:  
306: # target to generate assembly for a file 
307: ps.cpp.s: 
308:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/ps.cpp.s 
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313:  
314: # target to build an object file 
315: tang-toennies.cpp.o: 
316:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/tang-toennies.cpp.o 
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322: # target to preprocess a source file 
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326:  
327: tang-toennies.s: tang-toennies.cpp.s 
328: .PHONY : tang-toennies.s 
329:  
330: # target to generate assembly for a file 
331: tang-toennies.cpp.s: 
332:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/tang-toennies.cpp.s 
333: .PHONY : tang-toennies.cpp.s 
334:  
335: ttm4-es.o: ttm4-es.cpp.o 
336: .PHONY : ttm4-es.o 
337:  
338: # target to build an object file 
339: ttm4-es.cpp.o: 
340:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/ttm4-es.cpp.o 
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346: # target to preprocess a source file 
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352: .PHONY : ttm4-es.s 
353:  
354: # target to generate assembly for a file 
355: ttm4-es.cpp.s: 
356:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/ttm4-es.cpp.s 
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358:  
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360: .PHONY : ttm4-smear.o 
361:  
362: # target to build an object file 
363: ttm4-smear.cpp.o: 
364:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/ttm4-smear.cpp.o 
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370: # target to preprocess a source file 
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376: .PHONY : ttm4-smear.s 
377:  
378: # target to generate assembly for a file 
379: ttm4-smear.cpp.s: 
380:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/ttm4-smear.cpp.s 
381: .PHONY : ttm4-smear.cpp.s 
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386: # target to build an object file 
387: x2b-dispersion.cpp.o: 
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392: .PHONY : x2b-dispersion.i 
393:  
394: # target to preprocess a source file 
395: x2b-dispersion.cpp.i: 
396:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/x2b-dispersion.cpp.i 
397: .PHONY : x2b-dispersion.cpp.i 
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399: x2b-dispersion.s: x2b-dispersion.cpp.s 
400: .PHONY : x2b-dispersion.s 
401:  
402: # target to generate assembly for a file 
403: x2b-dispersion.cpp.s: 
404:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/x2b-dispersion.cpp.s 
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406:  
407: x2b-v9x.o: x2b-v9x.cpp.o 
408: .PHONY : x2b-v9x.o 
409:  
410: # target to build an object file 
411: x2b-v9x.cpp.o: 
412:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/x2b-v9x.cpp.o 
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414:  
415: x2b-v9x.i: x2b-v9x.cpp.i 
416: .PHONY : x2b-v9x.i 
417:  
418: # target to preprocess a source file 
419: x2b-v9x.cpp.i: 
420:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/x2b-v9x.cpp.i 
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422:  
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424: .PHONY : x2b-v9x.s 
425:  
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427: x2b-v9x.cpp.s: 
428:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/x2b-v9x.cpp.s 
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430:  
431: x3b-v2x.o: x3b-v2x.cpp.o 
432: .PHONY : x3b-v2x.o 
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434: # target to build an object file 
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436:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/x3b-v2x.cpp.o 
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439: x3b-v2x.i: x3b-v2x.cpp.i 
440: .PHONY : x3b-v2x.i 
441:  
442: # target to preprocess a source file 
443: x3b-v2x.cpp.i: 
444:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/x3b-v2x.cpp.i 
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448: .PHONY : x3b-v2x.s 
449:  
450: # target to generate assembly for a file 
451: x3b-v2x.cpp.s: 
452:         cd /home/wales/svn/OPTIM/source && $(MAKE) -f libmbpol/CMakeFiles/mbpollib.dir/build.make libmbpol/CMakeFiles/mbpollib.dir/x3b-v2x.cpp.s 
453: .PHONY : x3b-v2x.cpp.s 
454:  
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457:         @echo "The following are some of the valid targets for this Makefile:" 
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460:         @echo "... depend" 
461:         @echo "... edit_cache" 
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512:  
513: # Special rule to run CMake to check the build system integrity. 
514: # No rule that depends on this can have commands that come from listfiles 
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