hdiff output

r31558/fetchz.f 2017-01-21 10:34:56.930250000 +0000 r31557/fetchz.f 2017-01-21 10:34:58.786250000 +0000
216:      &                  ' fetchz> Maximum number of steps for pathway minimisation=',PATHSDSTEPS216:      &                  ' fetchz> Maximum number of steps for pathway minimisation=',PATHSDSTEPS
217:       ENDIF217:       ENDIF
218: 218: 
219:       IF (GRADSQ) WRITE(*,'(A)') ' fetchz> Using the modulus gradient as the objective function'219:       IF (GRADSQ) WRITE(*,'(A)') ' fetchz> Using the modulus gradient as the objective function'
220:       PRINT*220:       PRINT*
221:       CALL FLUSH(6)221:       CALL FLUSH(6)
222: 222: 
223:       IF (AMBERT.OR.NABT.OR.AMBER12T) THEN223:       IF (AMBERT.OR.NABT.OR.AMBER12T) THEN
224:          NOPT=3*NATOMS224:          NOPT=3*NATOMS
225:          WRITE(*,'(A,I4,A,I4,A)') ' fetchz> ',NOPT,' Cartesian coordinates will be optimised for ',NATOMS,' AMBER atoms'225:          WRITE(*,'(A,I4,A,I4,A)') ' fetchz> ',NOPT,' Cartesian coordinates will be optimised for ',NATOMS,' AMBER atoms'
226:          IF (TWOENDS.OR.CONNECTT.OR.NEBT.OR.NEWNEBT.OR.DRAGT.OR.GUESSPATHT226:          IF (TWOENDS.OR.CONNECTT.OR.NEBT.OR.NEWNEBT.OR.DRAGT.OR.GUESSPATHT.OR.CLIMBERT
227:      $     .OR.MECCANOT.OR.MORPHT.OR.GREATCIRCLET.OR.GROWSTRINGT.OR.BHINTERPT.OR.BISECTT.OR.CLOSESTALIGNMENT) THEN227:      $     .OR.MECCANOT.OR.MORPHT.OR.GREATCIRCLET.OR.GROWSTRINGT.OR.BHINTERPT.OR.BISECTT.OR.CLOSESTALIGNMENT) THEN
228:             OPEN (UNIT=7,FILE=FINSTRING,STATUS='OLD')228:             OPEN (UNIT=7,FILE=FINSTRING,STATUS='OLD')
229:           IF(AMBERT.OR.NABT.OR.AMBER12T) THEN      ! read coordinates from file finish (containing only coordinates)229:           IF(AMBERT.OR.NABT.OR.AMBER12T) THEN      ! read coordinates from file finish (containing only coordinates)
230:             DO J1=1,NATOMS230:             DO J1=1,NATOMS
231:                READ(7,*)  FIN(3*(J1-1)+1),FIN(3*(J1-1)+2),FIN(3*(J1-1)+3)231:                READ(7,*)  FIN(3*(J1-1)+1),FIN(3*(J1-1)+2),FIN(3*(J1-1)+3)
232:             ENDDO232:             ENDDO
233:             CLOSE(7)233:             CLOSE(7)
234:           ELSE234:           ELSE
235:             DO J1=1,NATOMS235:             DO J1=1,NATOMS
236:                READ(7,*) CD1, CD2, IDUM1, IDUM2, FIN(3*(J1-1)+1),FIN(3*(J1-1)+2),FIN(3*(J1-1)+3)236:                READ(7,*) CD1, CD2, IDUM1, IDUM2, FIN(3*(J1-1)+1),FIN(3*(J1-1)+2),FIN(3*(J1-1)+3)


r31558/key.f90 2017-01-21 10:34:57.190250000 +0000 r31557/key.f90 2017-01-21 10:34:59.050250000 +0000
307:       CHARACTER(LEN=130) :: MIEF_FILENAME307:       CHARACTER(LEN=130) :: MIEF_FILENAME
308:       INTEGER :: MIEF_NSITES,MIEF_N,MIEF_M308:       INTEGER :: MIEF_NSITES,MIEF_N,MIEF_M
309:       DOUBLE PRECISION :: MIEF_BOX(3), MIEF_RCUT309:       DOUBLE PRECISION :: MIEF_BOX(3), MIEF_RCUT
310:       DOUBLE PRECISION, ALLOCATABLE :: MIEF_EPS(:), MIEF_SIG(:), &310:       DOUBLE PRECISION, ALLOCATABLE :: MIEF_EPS(:), MIEF_SIG(:), &
311:            MIEF_SITES(:,:), MIEF_U_RCUT(:), MIEF_DUDR_RCUT(:)311:            MIEF_SITES(:,:), MIEF_U_RCUT(:), MIEF_DUDR_RCUT(:)
312:       312:       
313:       DOUBLE PRECISION, ALLOCATABLE ::  QCIXYZ(:)313:       DOUBLE PRECISION, ALLOCATABLE ::  QCIXYZ(:)
314: ! AMBER 12 variables314: ! AMBER 12 variables
315:       LOGICAL :: AMBER12T315:       LOGICAL :: AMBER12T
316:       LOGICAL :: CHIRALENDPOINTS316:       LOGICAL :: CHIRALENDPOINTS
 317:       LOGICAL :: CLIMBERT,CLIMBERINIT
 318:       INTEGER :: CLIMBERSTEPS
 319:       DOUBLE PRECISION :: CLIMBERCONV,CLIMBERSPRING
317:       INTEGER, DIMENSION(:,:), ALLOCATABLE :: BONDS320:       INTEGER, DIMENSION(:,:), ALLOCATABLE :: BONDS
318: 321: 
319:       DOUBLE PRECISION, ALLOCATABLE ::  MLPDAT(:,:)322:       DOUBLE PRECISION, ALLOCATABLE ::  MLPDAT(:,:)
320:       INTEGER, ALLOCATABLE ::  MLPOUTCOME(:)323:       INTEGER, ALLOCATABLE ::  MLPOUTCOME(:)
321:       DOUBLE PRECISION, ALLOCATABLE ::  MLQDAT(:,:)324:       DOUBLE PRECISION, ALLOCATABLE ::  MLQDAT(:,:)
322:       INTEGER, ALLOCATABLE ::  MLQOUTCOME(:)325:       INTEGER, ALLOCATABLE ::  MLQOUTCOME(:)
323: 326: 
324: 327: 
325: END MODULE KEY328: END MODULE KEY


r31558/keywords.f 2017-01-21 10:34:57.466250000 +0000 r31557/keywords.f 2017-01-21 10:34:59.326250000 +0000
928:          COLLAGENOP=.FALSE.928:          COLLAGENOP=.FALSE.
929: 929: 
930:          DUMPFRQST=.FALSE.930:          DUMPFRQST=.FALSE.
931: 931: 
932:          CHIRALENDPOINTS=.TRUE.932:          CHIRALENDPOINTS=.TRUE.
933: 933: 
934:          CUDAT=.FALSE.934:          CUDAT=.FALSE.
935:          CUDAPOT=' '935:          CUDAPOT=' '
936:          CUDATIMET=.FALSE.936:          CUDATIMET=.FALSE.
937: 937: 
 938:          CLIMBERT=.FALSE.
 939:          CLIMBERINIT=.FALSE.
 940:          CLIMBERSTEPS=20
 941:          CLIMBERCONV=0.2
 942:          CLIMBERSPRING=5.0
938: !943: !
939: ! Stealthy potential944: ! Stealthy potential
940: !945: !
941:          STEALTHYT=.FALSE.946:          STEALTHYT=.FALSE.
942:          STEALTV=.FALSE.947:          STEALTV=.FALSE.
943: 948: 
944: !949: !
945: ! Neural network potential950: ! Neural network potential
946: !951: !
947:          MLP3T=.FALSE.952:          MLP3T=.FALSE.
2177:             CALL READF(PTRANS)2182:             CALL READF(PTRANS)
2178:             CALL READF(TRANSMAX)2183:             CALL READF(TRANSMAX)
2179:             CALL READF(PROT)2184:             CALL READF(PROT)
2180:             CALL READF(ROTMAX)2185:             CALL READF(ROTMAX)
2181: ! 2186: ! 
2182: ! CISTRANS is a CHARMM/AMBER9/NAB related keyword, which allows cis-trans isomerisation of the peptide bond .2187: ! CISTRANS is a CHARMM/AMBER9/NAB related keyword, which allows cis-trans isomerisation of the peptide bond .
2183: ! 2188: ! 
2184:          ELSE IF (WORD.EQ.'CISTRANS') THEN2189:          ELSE IF (WORD.EQ.'CISTRANS') THEN
2185:             CISTRANS=.TRUE.2190:             CISTRANS=.TRUE.
2186: 2191: 
 2192: ! kr366 climber input
 2193:          ELSE IF (WORD.EQ.'CLIMBER') THEN
 2194:             CLIMBERT=.TRUE.
 2195:             CLIMBERINIT=.TRUE.
 2196:             CALL READI(CLIMBERSTEPS)
 2197:             CALL READF(CLIMBERCONV)
 2198:             CALL READF(CLIMBERSPRING)
 2199:             WRITE(*,'(A,I8)') ' keywords> Climber interpolation steps: ',CLIMBERSTEPS
 2200:             WRITE(*,'(2(A,F10.5))') ' keywords> Convergence: ',CLIMBERCONV, ' initial Kspring: ', CLIMBERSPRING
 2201: 
 2202: 
2187: ! 2203: ! 
2188: ! Sometimes have to modify the cold fusion limit when using high electric fields2204: ! Sometimes have to modify the cold fusion limit when using high electric fields
2189: ! 2205: ! 
2190:          ELSE IF (WORD.EQ.'COLDFUSION') THEN2206:          ELSE IF (WORD.EQ.'COLDFUSION') THEN
2191:             IF (NITEMS.GT.1) call READF(COLDFUSIONLIMIT)2207:             IF (NITEMS.GT.1) call READF(COLDFUSIONLIMIT)
2192: ! 2208: ! 
2193: ! Connect initial minimum in odata to final minimum in file finish - maximum2209: ! Connect initial minimum in odata to final minimum in file finish - maximum
2194: ! number of transiiton states=NCONNECT. Obsolete - use NEWCONNECT instead.2210: ! number of transiiton states=NCONNECT. Obsolete - use NEWCONNECT instead.
2195: ! 2211: ! 
2196:          ELSE IF (WORD.EQ.'CONNECT') THEN2212:          ELSE IF (WORD.EQ.'CONNECT') THEN


r31558/OPTIM.F 2017-01-21 10:34:56.154250000 +0000 r31557/OPTIM.F 2017-01-21 10:34:58.002250000 +0000
125: C     IF (CONNECTT.AND.NEWNEBT) THEN125: C     IF (CONNECTT.AND.NEWNEBT) THEN
126: C        PRINT*,'WARNING - cannot use old connect with new neb, changing to old neb'126: C        PRINT*,'WARNING - cannot use old connect with new neb, changing to old neb'
127: C        NEWNEBT=.FALSE.127: C        NEWNEBT=.FALSE.
128: C        NEBT=.TRUE.128: C        NEBT=.TRUE.
129: C     ENDIF129: C     ENDIF
130:       IF ((FILTH2.EQ.0).AND.(FILTH.NE.0)) WRITE(FILTHSTR,'(I10)') FILTH ! otherwise FILTHSTR isn;t set correctly.130:       IF ((FILTH2.EQ.0).AND.(FILTH.NE.0)) WRITE(FILTHSTR,'(I10)') FILTH ! otherwise FILTHSTR isn;t set correctly.
131:       IF (REPELTST) ALLOCATE(REPELTS(NOPT,100)) ! PREVIOUS TS GEOMETRIES TO AVOID131:       IF (REPELTST) ALLOCATE(REPELTS(NOPT,100)) ! PREVIOUS TS GEOMETRIES TO AVOID
132:       IF (CHECKINDEX) ALLOCATE(VECCHK(NOPT,MAX(NUSEEV,HINDEX,1))) ! vectors to orthogonise to132:       IF (CHECKINDEX) ALLOCATE(VECCHK(NOPT,MAX(NUSEEV,HINDEX,1))) ! vectors to orthogonise to
133:       ALLOCATE(ZWORK(NOPT,MAX(NUSEEV,HINDEX,1)))                  ! partial eigenvectors storage133:       ALLOCATE(ZWORK(NOPT,MAX(NUSEEV,HINDEX,1)))                  ! partial eigenvectors storage
134:       IF (TWOENDS.OR.CONNECTT.OR.NEBT.OR.NEWNEBT.OR.DRAGT.OR.GUESSPATHT.OR.MECCANOT.OR.MORPHT.OR.GREATCIRCLET.OR.BHINTERPT134:       IF (TWOENDS.OR.CONNECTT.OR.NEBT.OR.NEWNEBT.OR.DRAGT.OR.GUESSPATHT.OR.MECCANOT.OR.MORPHT.OR.GREATCIRCLET.OR.BHINTERPT
135:      & .OR.BISECTT.OR.CLOSESTALIGNMENT.OR.GROWSTRINGT) THEN135:      & .OR.BISECTT.OR.CLOSESTALIGNMENT.OR.GROWSTRINGT.OR.CLIMBERT) THEN
136:          ALLOCATE(FIN(NOPT),START(NOPT))136:          ALLOCATE(FIN(NOPT),START(NOPT))
137:       ENDIF137:       ENDIF
138: 138: 
139:       NPCALL=0139:       NPCALL=0
140:       ECALL=0140:       ECALL=0
141:       FCALL=0141:       FCALL=0
142:       SCALL=0142:       SCALL=0
143:       ETIME=0143:       ETIME=0
144:       FTIME=0144:       FTIME=0
145:       STIME=0145:       STIME=0
524:                C(3,J1+NRES)=FIN(6*(J1-1)+6)524:                C(3,J1+NRES)=FIN(6*(J1-1)+6)
525:             ENDDO525:             ENDDO
526:             CALL UPDATEDC526:             CALL UPDATEDC
527:             CALL INT_FROM_CART(.TRUE.,.FALSE.)527:             CALL INT_FROM_CART(.TRUE.,.FALSE.)
528:             CALL GEOM_TO_VAR(NINTS,FIN(1:NINTS))528:             CALL GEOM_TO_VAR(NINTS,FIN(1:NINTS))
529: C           CALL UNGUESSPATH(Q,FIN,NINTS,EDIFFTOL,NATOMS)529: C           CALL UNGUESSPATH(Q,FIN,NINTS,EDIFFTOL,NATOMS)
530:             CALL GUESSPATH(Q,FIN,NINTS,EDIFFTOL,NATOMS)530:             CALL GUESSPATH(Q,FIN,NINTS,EDIFFTOL,NATOMS)
531:          ELSE531:          ELSE
532:             CALL GUESSPATH(Q,FIN,NOPT,EDIFFTOL,NATOMS)532:             CALL GUESSPATH(Q,FIN,NOPT,EDIFFTOL,NATOMS)
533:          ENDIF533:          ENDIF
534:       ELSE IF (CONNECTT.OR.BHINTERPT.OR.BISECTT) THEN534:       ELSE IF (CONNECTT.OR.BHINTERPT.OR.BISECTT.OR.CLIMBERT) THEN
535: C        IF (TWOENDS) THEN535: C        IF (TWOENDS) THEN
536: C           CALL CONNECTTWO536: C           CALL CONNECTTWO
537: C        ELSE537: C        ELSE
538:          IF (NEWCONNECTT.OR.BHINTERPT.OR.BISECTT) THEN538:          IF (NEWCONNECTT.OR.BHINTERPT.OR.BISECTT.OR.CLIMBERT) THEN
539:             IF (UNRST) THEN539:             IF (UNRST) THEN
540:                 DO J1=1,NRES540:                 DO J1=1,NRES
541:                    C(1,J1)=Q(6*(J1-1)+1)541:                    C(1,J1)=Q(6*(J1-1)+1)
542:                    C(2,J1)=Q(6*(J1-1)+2)542:                    C(2,J1)=Q(6*(J1-1)+2)
543:                    C(3,J1)=Q(6*(J1-1)+3)543:                    C(3,J1)=Q(6*(J1-1)+3)
544:                    C(1,J1+NRES)=Q(6*(J1-1)+4)544:                    C(1,J1+NRES)=Q(6*(J1-1)+4)
545:                    C(2,J1+NRES)=Q(6*(J1-1)+5)545:                    C(2,J1+NRES)=Q(6*(J1-1)+5)
546:                    C(3,J1+NRES)=Q(6*(J1-1)+6)546:                    C(3,J1+NRES)=Q(6*(J1-1)+6)
547:                 ENDDO547:                 ENDDO
548:                 CALL UPDATEDC548:                 CALL UPDATEDC
652:                   GOTO 765652:                   GOTO 765
653:                ENDIF653:                ENDIF
654:             ENDIF654:             ENDIF
655:             IF (AMBER12T.AND.CHIRALENDPOINTS) THEN655:             IF (AMBER12T.AND.CHIRALENDPOINTS) THEN
656:                CALL CHIRALITY_CHECK(FIN,GOODENDPOINT)656:                CALL CHIRALITY_CHECK(FIN,GOODENDPOINT)
657:                IF (.NOT.GOODENDPOINT) THEN657:                IF (.NOT.GOODENDPOINT) THEN
658:                   PRINT '(A)', ' OPTIM> Chirality change in endpoints'658:                   PRINT '(A)', ' OPTIM> Chirality change in endpoints'
659:                   STOP659:                   STOP
660:                ENDIF660:                ENDIF
661:             ENDIF661:             ENDIF
 662:             IF (CLIMBERT) THEN
 663:                CLIMBERINIT=.FALSE.
 664:                CALL CLIMBERINT(Q,FIN)
 665:                RETURN
 666:             ENDIF
662:             CALL MINPERMDIST(Q,FIN,NATOMS,DEBUG,PARAM1,PARAM2,PARAM3,BULKT,TWOD,DIST,DIST2,RIGIDBODY,RMAT)667:             CALL MINPERMDIST(Q,FIN,NATOMS,DEBUG,PARAM1,PARAM2,PARAM3,BULKT,TWOD,DIST,DIST2,RIGIDBODY,RMAT)
663:             IF (PERMDISTINIT) PERMDIST=.FALSE.668:             IF (PERMDISTINIT) PERMDIST=.FALSE.
664:             IF (ATOMMATCHINIT) ATOMMATCHDIST=.FALSE.669:             IF (ATOMMATCHINIT) ATOMMATCHDIST=.FALSE.
665:             IF (BISECTT) THEN670:             IF (BISECTT) THEN
666:                CALL BISECT_OPT(NATOMS,EINITIAL,Q,EFINAL,FIN,DIST)671:                CALL BISECT_OPT(NATOMS,EINITIAL,Q,EFINAL,FIN,DIST)
667:             ELSE672:             ELSE
668:                IF (ALLOCATED(SAVES)) DEALLOCATE(SAVES)673:                IF (ALLOCATED(SAVES)) DEALLOCATE(SAVES)
669:                IF (ALLOCATED(SAVEF)) DEALLOCATE(SAVEF)674:                IF (ALLOCATED(SAVEF)) DEALLOCATE(SAVEF)
670:                ALLOCATE(SAVES(NOPT),SAVEF(NOPT))675:                ALLOCATE(SAVES(NOPT),SAVEF(NOPT))
671:                SAVES(1:NOPT)=Q(1:NOPT)676:                SAVES(1:NOPT)=Q(1:NOPT)


r31558/potential.f 2017-01-21 10:34:57.746250000 +0000 r31557/potential.f 2017-01-21 10:34:59.558250000 +0000
 62:          CHARACTER(LEN=132) STRING 62:          CHARACTER(LEN=132) STRING
 63:          COMMON /STRINGS/ ESTRING, GPSTRING, NSTRING, FSTRING 63:          COMMON /STRINGS/ ESTRING, GPSTRING, NSTRING, FSTRING
 64:          DOUBLE PRECISION C1, C2, C3, IZ, ROT, EDISP, EIND 64:          DOUBLE PRECISION C1, C2, C3, IZ, ROT, EDISP, EIND
 65:          LOGICAL ETEST, SSTEST, YESNO, AMIDEFAIL,GAUSSIANTEST 65:          LOGICAL ETEST, SSTEST, YESNO, AMIDEFAIL,GAUSSIANTEST
 66:          COMMON /CAS/ AMAT, AINV, NELEMENTS, NTYPE 66:          COMMON /CAS/ AMAT, AINV, NELEMENTS, NTYPE
 67:          COMMON /PCALL/ NPCALL, ECALL, FCALL, SCALL, ETIME, FTIME, STIME 67:          COMMON /PCALL/ NPCALL, ECALL, FCALL, SCALL, ETIME, FTIME, STIME
 68:          LOGICAL KNOWE, KNOWG, KNOWH 68:          LOGICAL KNOWE, KNOWG, KNOWH
 69:          COMMON /KNOWN/ KNOWE, KNOWG, KNOWH 69:          COMMON /KNOWN/ KNOWE, KNOWG, KNOWH
 70:  70: 
 71:          DOUBLE PRECISION VPLUS(3*NATOMS), VMINUS(3*NATOMS), DIFF, EPLUS1, EPLUS2, EMINUS1, EMINUS2 71:          DOUBLE PRECISION VPLUS(3*NATOMS), VMINUS(3*NATOMS), DIFF, EPLUS1, EPLUS2, EMINUS1, EMINUS2
  72:          DOUBLE PRECISION :: CLIMBER_ENERGY,CLIMBER_GRADATOMS(3*NATOMS)
 72:  73: 
 73:          ! double precision upperE, lowerE, deltaCoord, numericalGrad(3*NATOMS), RMSdiff 74:          ! double precision upperE, lowerE, deltaCoord, numericalGrad(3*NATOMS), RMSdiff
 74:          ! double precision dummyGrad(3*NATOMS), upperGrad(3*NATOMS), lowerGrad(3*NATOMS) 75:          ! double precision dummyGrad(3*NATOMS), upperGrad(3*NATOMS), lowerGrad(3*NATOMS)
 75:          ! double precision numericalSD, tempHess(3*NATOMS,3*NATOMS) 76:          ! double precision numericalSD, tempHess(3*NATOMS,3*NATOMS)
 76:          double precision HESSDUM(3*NATOMS,3*NATOMS) 77:          double precision HESSDUM(3*NATOMS,3*NATOMS)
 77:  78: 
 78:          ! sf344> NAB & AMBER additions 79:          ! sf344> NAB & AMBER additions
 79:          DOUBLE PRECISION,dimension(:),allocatable  ::  temphess 80:          DOUBLE PRECISION,dimension(:),allocatable  ::  temphess
 80:          DOUBLE PRECISION  :: GRAD1(3*NATOMS) 81:          DOUBLE PRECISION  :: GRAD1(3*NATOMS)
 81:          integer i,j,k 82:          integer i,j,k
3165:             END IF3166:             END IF
3166:             IF (CUDAT) THEN3167:             IF (CUDAT) THEN
3167:                ! This call copies CPU coordinates to GPU, calculates energy/gradient and copies energy/gradient back to CPU3168:                ! This call copies CPU coordinates to GPU, calculates energy/gradient and copies energy/gradient back to CPU
3168:                CALL CUDA_ENEGRAD_WRAPPER(NATOMS, COORDS, ENERGY, GRADATOMS)3169:                CALL CUDA_ENEGRAD_WRAPPER(NATOMS, COORDS, ENERGY, GRADATOMS)
3169:             ELSE3170:             ELSE
3170:                CALL AMBER12_ENERGY_AND_GRADIENT(NATOMS,3171:                CALL AMBER12_ENERGY_AND_GRADIENT(NATOMS,
3171:      &                                          COORDS,3172:      &                                          COORDS,
3172:      &                                          ENERGY,3173:      &                                          ENERGY,
3173:      &                                          GRADATOMS,3174:      &                                          GRADATOMS,
3174:      &                                          ENERGY_DECOMP)3175:      &                                          ENERGY_DECOMP)
 3176:                IF (CLIMBERT.AND.(.NOT.(CLIMBERINIT))) THEN
 3177:                   CALL CLIMBER_ENERGY_GRADIENT(NATOMS,COORDS,CLIMBER_ENERGY,CLIMBER_GRADATOMS)
 3178:                   IF(DEBUG) WRITE(*,'(A,F15.5,A,F15.5)') ' potential> AMBER energy: ',ENERGY,', climber energy: ', CLIMBER_ENERGY
 3179:                   GRADATOMS=GRADATOMS+CLIMBER_GRADATOMS
 3180:                   ENERGY=ENERGY+CLIMBER_ENERGY
 3181:                ENDIF
3175:             END IF3182:             END IF
3176:             VNEW(1:3*NATOMS) = GRADATOMS(:)3183:             VNEW(1:3*NATOMS) = GRADATOMS(:)
3177: ! Calculate the numerical hessian3184: ! Calculate the numerical hessian
3178:             IF (STEST) THEN3185:             IF (STEST) THEN
3179:                IF (.NOT. ALLOCATED(HESS)) ALLOCATE(HESS(3*NATOMS, 3*NATOMS))3186:                IF (.NOT. ALLOCATED(HESS)) ALLOCATE(HESS(3*NATOMS, 3*NATOMS))
3180:                CALL AMBER12_NUM_HESS(NATOMS, COORDS, DELTA=1.0D-5, HESSIAN=HESS(:, :))3187:                CALL AMBER12_NUM_HESS(NATOMS, COORDS, DELTA=1.0D-5, HESSIAN=HESS(:, :))
3181:             END IF3188:             END IF
3182:             IF (PTEST) THEN3189:             IF (PTEST) THEN
3183:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' kcal/mol'3190:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' kcal/mol'
3184:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' kcal/mol'3191:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' kcal/mol'


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hdiff - version: 2.1.0