hdiff output

r31223/amber9dummy.f90 2016-09-29 20:30:14.654138540 +0100 r31222/amber9dummy.f90 2016-09-29 20:30:15.390148433 +0100
122: integer,intent(in) :: natoms122: integer,intent(in) :: natoms
123: double precision,intent(in) :: coords(3*natoms)123: double precision,intent(in) :: coords(3*natoms)
124: logical :: goodstructure124: logical :: goodstructure
125: end subroutine check_chirality125: end subroutine check_chirality
126: 126: 
127: subroutine amber_deallocate_stacks()127: subroutine amber_deallocate_stacks()
128: 128: 
129: end subroutine amber_deallocate_stacks129: end subroutine amber_deallocate_stacks
130: 130: 
131: SUBROUTINE TAKESTEPAMBER(NP,COORDS,MOVABLEATOMLIST,NMOVABLEATOMS,LIGMOVET,MDSTEPT,RANDOMSEEDT, &131: SUBROUTINE TAKESTEPAMBER(NP,COORDS,MOVABLEATOMLIST,NMOVABLEATOMS,LIGMOVET,MDSTEPT,RANDOMSEEDT, &
132:      &                                  BLOCKMOVET,NBLOCKS,ATOMSINBLOCK,LOCALSTEP)132:      &                                  BLOCKMOVET,NBLOCKS,ATOMSINBLOCK)
133: IMPLICIT NONE133: IMPLICIT NONE
134: DOUBLE PRECISION COORDS(*),LOCALSTEP134: DOUBLE PRECISION COORDS(*)
135: INTEGER NP, MOVABLEATOMLIST(*),NMOVABLEATOMS, NBLOCKS,ATOMSINBLOCK(*)135: INTEGER NP, MOVABLEATOMLIST(*),NMOVABLEATOMS, NBLOCKS,ATOMSINBLOCK(*)
136: LOGICAL LIGMOVET, MDSTEPT, RANDOMSEEDT, BLOCKMOVET136: LOGICAL LIGMOVET, MDSTEPT, RANDOMSEEDT, BLOCKMOVET
137: END SUBROUTINE TAKESTEPAMBER137: END SUBROUTINE TAKESTEPAMBER
138: 138: 
139: subroutine takestepamm(q, debug, bhstepsize)139: subroutine takestepamm(q, debug, bhstepsize)
140: implicit none140: implicit none
141: double precision :: q(3*5000)141: double precision :: q(3*5000)
142: logical :: debug142: logical :: debug
143: double precision :: bhstepsize143: double precision :: bhstepsize
144: end subroutine takestepamm144: end subroutine takestepamm


r31223/bspt_utils.f90 2016-09-29 20:30:14.898141818 +0100 r31222/bspt_utils.f90 2016-09-29 20:30:15.638151772 +0100
 75:    !CALL ptmc_dumpstruct_dump(COORDS(:,MYNODE+1), POTEL, imcstep ) 75:    !CALL ptmc_dumpstruct_dump(COORDS(:,MYNODE+1), POTEL, imcstep )
 76:  76: 
 77:    !CALL XtoC(COORDS(:,MYNODE+1),X,Y,Z) 77:    !CALL XtoC(COORDS(:,MYNODE+1),X,Y,Z)
 78:    !CALL POTENTIAL(COORDS(:,MYNODE+1),GRAD,POTEL,.TRUE.,.FALSE.) 78:    !CALL POTENTIAL(COORDS(:,MYNODE+1),GRAD,POTEL,.TRUE.,.FALSE.)
 79:    !WRITE(MYUNIT,'(A,F20.10)'), '1 bspt_utils_amber> after rotation ',POTEL 79:    !WRITE(MYUNIT,'(A,F20.10)'), '1 bspt_utils_amber> after rotation ',POTEL
 80:    ! ambermd steps 80:    ! ambermd steps
 81:    IF (MDSTEPT) THEN 81:    IF (MDSTEPT) THEN
 82:       !CALL XtoC(COORDS(:,MYNODE+1),X,Y,Z) 82:       !CALL XtoC(COORDS(:,MYNODE+1),X,Y,Z)
 83:       !WRITE(MYUNIT,'(A,F)'), 'bspt_utils_amber> Coords', X(1) 83:       !WRITE(MYUNIT,'(A,F)'), 'bspt_utils_amber> Coords', X(1)
 84:       CALL TAKESTEPAMBER(MYNODE+1,COORDS(:,MYNODE+1),MOVABLEATOMLIST,NMOVABLEATOMS,LIGMOVET,MDSTEPT,RANDOMSEEDT, & 84:       CALL TAKESTEPAMBER(MYNODE+1,COORDS(:,MYNODE+1),MOVABLEATOMLIST,NMOVABLEATOMS,LIGMOVET,MDSTEPT,RANDOMSEEDT, &
 85:      &      BLOCKMOVET,NBLOCKS,ATOMSINBLOCK,IMCSTEP) 85:      &      BLOCKMOVET,NBLOCKS,ATOMSINBLOCK)
 86:       CALL CtoX(COORDS(:,MYNODE+1),X,Y,Z) 86:       CALL CtoX(COORDS(:,MYNODE+1),X,Y,Z)
 87:    ENDIF 87:    ENDIF
 88:  88: 
 89:    CALL CtoX(COORDS(:,MYNODE+1),X,Y,Z) 89:    CALL CtoX(COORDS(:,MYNODE+1),X,Y,Z)
 90:    !IF (DPRAND().LT.0.4) THEN 90:    !IF (DPRAND().LT.0.4) THEN
 91:    !   DO J1=1,10 91:    !   DO J1=1,10
 92:    !      Xo(:) = X(:) 92:    !      Xo(:) = X(:)
 93:    !      Yo(:) = Y(:) 93:    !      Yo(:) = Y(:)
 94:    !      Zo(:) = Z(:) 94:    !      Zo(:) = Z(:)
 95:    !      CALL RANDOM_STEP(X,Y,Z) 95:    !      CALL RANDOM_STEP(X,Y,Z)


r31223/mc.F 2016-09-29 20:30:15.146145156 +0100 r31222/mc.F 2016-09-29 20:30:15.890155157 +0100
1107:                         ITIME1= VALUES(6)*60 + VALUES(7)1107:                         ITIME1= VALUES(6)*60 + VALUES(7)
1108:                         CALL SDPRND(ITIME1+MYNODE)1108:                         CALL SDPRND(ITIME1+MYNODE)
1109:                      ENDIF1109:                      ENDIF
1110: 1110: 
1111:                      ! dc5501111:                      ! dc550
1112:                      IF (SELECTMOVET) THEN1112:                      IF (SELECTMOVET) THEN
1113:                         CALL TAKESTEPSELECTMOVE(JP)1113:                         CALL TAKESTEPSELECTMOVE(JP)
1114:                      ENDIF1114:                      ENDIF
1115: 1115: 
1116:                      CALL TAKESTEPAMBER(JP,COORDS(:,JP),MOVABLEATOMLIST,NMOVABLEATOMS,LIGMOVET,MDSTEPT,RANDOMSEEDT, 1116:                      CALL TAKESTEPAMBER(JP,COORDS(:,JP),MOVABLEATOMLIST,NMOVABLEATOMS,LIGMOVET,MDSTEPT,RANDOMSEEDT, 
1117:      &                                  BLOCKMOVET,NBLOCKS,ATOMSINBLOCK,STEP(JP))1117:      &                                  BLOCKMOVET,NBLOCKS,ATOMSINBLOCK)
1118: 1118: 
1119: 1119: 
1120:                      IF (DEBUG) THEN1120:                      IF (DEBUG) THEN
1121:                         OPEN(1483, FILE="poststepcoordsfile", POSITION="APPEND", STATUS="unknown", form="formatted")1121:                         OPEN(1483, FILE="poststepcoordsfile", POSITION="APPEND", STATUS="unknown", form="formatted")
1122:                         WRITE(1483, '(A)') '====================='1122:                         WRITE(1483, '(A)') '====================='
1123:                         WRITE(1483, '(A, I6)') 'Step ', NQ(JP)1123:                         WRITE(1483, '(A, I6)') 'Step ', NQ(JP)
1124:                         WRITE(1483, '(A)') '====================='1124:                         WRITE(1483, '(A)') '====================='
1125:                         WRITE(1483, '(A)') '====================='1125:                         WRITE(1483, '(A)') '====================='
1126:                         WRITE(1483, '(A)') 'coordso'1126:                         WRITE(1483, '(A)') 'coordso'
1127:                         WRITE(1483, '(A)') '====================='1127:                         WRITE(1483, '(A)') '====================='
3126:          IF (NEWRESTART_MD) THEN ! lb4153126:          IF (NEWRESTART_MD) THEN ! lb415
3127:             IF (RES1) WRITE(MYUNIT,'(A,I8,A)') 'newres> Energy has not improved since step ',JBEST(JP),' - perturbing'3127:             IF (RES1) WRITE(MYUNIT,'(A,I8,A)') 'newres> Energy has not improved since step ',JBEST(JP),' - perturbing'
3128:             WRITE(MYUNIT,'(A,I8,A)') 'newres> Reseeding via a short high temperature MD run'3128:             WRITE(MYUNIT,'(A,I8,A)') 'newres> Reseeding via a short high temperature MD run'
3129:             CHANGE_TEMP = .true.3129:             CHANGE_TEMP = .true.
3130: 3130: 
3131: ! th368: 20-10-2009 Extending MD-Reseeding to the CHARMM interface3131: ! th368: 20-10-2009 Extending MD-Reseeding to the CHARMM interface
3132: ! terminate if neither AMBER nor CHARMM was requested in the data file3132: ! terminate if neither AMBER nor CHARMM was requested in the data file
3133: 3133: 
3134:              IF (AMBERT) THEN3134:              IF (AMBERT) THEN
3135:                CALL TAKESTEPAMBER(JP,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,mdstept,randomseedt,3135:                CALL TAKESTEPAMBER(JP,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,mdstept,randomseedt,
3136:      &                                  BLOCKMOVET,NBLOCKS,ATOMSINBLOCK,STEP(JP))3136:      &                                  BLOCKMOVET,NBLOCKS,ATOMSINBLOCK)
3137:              ELSEIF (CHRMMT) THEN3137:              ELSEIF (CHRMMT) THEN
3138: ! hk286 - run MD from previously saved energy coordinates3138: ! hk286 - run MD from previously saved energy coordinates
3139: ! csw34> Reseed from Markov chain coordinates to minimise chance of getting stuck in a loop, unable to quench3139: ! csw34> Reseed from Markov chain coordinates to minimise chance of getting stuck in a loop, unable to quench
3140:                COORDS(1:3*NATOMS,JP)=COORDSO(1:3*NATOMS,JP)3140:                COORDS(1:3*NATOMS,JP)=COORDSO(1:3*NATOMS,JP)
3141:                CALL POTENTIAL(COORDS(:,1),GRAD, POTEL, .TRUE., .FALSE.)3141:                CALL POTENTIAL(COORDS(:,1),GRAD, POTEL, .TRUE., .FALSE.)
3142: ! hk2863142: ! hk286
3143:                CALL CHMD(JP)3143:                CALL CHMD(JP)
3144: ! hk286 - second revision3144: ! hk286 - second revision
3145:                CALL TRANSFORMCTORIGID(COORDS(:,1), RIGIDCOORDS)3145:                CALL TRANSFORMCTORIGID(COORDS(:,1), RIGIDCOORDS)
3146:                CALL TRANSFORMRIGIDTOC(1,NRIGIDBODY, COORDS(:,1), RIGIDCOORDS)3146:                CALL TRANSFORMRIGIDTOC(1,NRIGIDBODY, COORDS(:,1), RIGIDCOORDS)
3251: ! csw34> Increment the attempts counter3251: ! csw34> Increment the attempts counter
3252:             NEWRESATTEMPTS=NEWRESATTEMPTS+13252:             NEWRESATTEMPTS=NEWRESATTEMPTS+1
3253:             WRITE(MYUNIT,'(A)') 'newres> Quench from reseeded geometry failed - try again'3253:             WRITE(MYUNIT,'(A)') 'newres> Quench from reseeded geometry failed - try again'
3254: 3254: 
3255: ! hk286 - first revision3255: ! hk286 - first revision
3256:             IF (NEWRESTART_MD) THEN3256:             IF (NEWRESTART_MD) THEN
3257:                CHANGE_TEMP = .true.3257:                CHANGE_TEMP = .true.
3258:                WRITE(MYUNIT,'(A)') 'newres> Running high temperature MD'3258:                WRITE(MYUNIT,'(A)') 'newres> Running high temperature MD'
3259:                IF (AMBERT) THEN3259:                IF (AMBERT) THEN
3260:                   CALL TAKESTEPAMBER(JP,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,mdstept,randomseedt,3260:                   CALL TAKESTEPAMBER(JP,COORDS(:,JP),movableatomlist,nmovableatoms,ligmovet,mdstept,randomseedt,
3261:      &                                  BLOCKMOVET,NBLOCKS,ATOMSINBLOCK,STEP(JP))3261:      &                                  BLOCKMOVET,NBLOCKS,ATOMSINBLOCK)
3262:                ELSEIF (CHRMMT) THEN3262:                ELSEIF (CHRMMT) THEN
3263:                   CALL CHMD(JP)3263:                   CALL CHMD(JP)
3264:                ENDIF3264:                ENDIF
3265:                CHANGE_TEMP = .false.3265:                CHANGE_TEMP = .false.
3266: 3266: 
3267:             ELSEIF(DMACRYST) THEN ! vr274> special reseeding for DMACRYS3267:             ELSEIF(DMACRYST) THEN ! vr274> special reseeding for DMACRYS
3268:                   CALL DMACRYS_GENRANDOM(COORDS(:,JP))3268:                   CALL DMACRYS_GENRANDOM(COORDS(:,JP))
3269:             ELSEIF (RIGID) THEN    ! jdf43> reseeding with uniform angle-axis distro & uniform spatial distro3269:             ELSEIF (RIGID) THEN    ! jdf43> reseeding with uniform angle-axis distro & uniform spatial distro
3270:                DO J2=1,NATOMS/23270:                DO J2=1,NATOMS/2
3271:                   J4=J2*33271:                   J4=J2*3


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0