hdiff output

r29267/potential.f 2015-11-17 23:32:49.508364040 +0000 r29266/potential.f 2015-11-17 23:32:49.712366776 +0000
2928: ! Check cis/trans isomerisation - actually, chirality of sugar ring carbons for nucleic acids2928: ! Check cis/trans isomerisation - actually, chirality of sugar ring carbons for nucleic acids
2929:             IF (CHECKCISTRANSALWAYSDNA .OR. CHECKCISTRANSALWAYSRNA) THEN ! CHECKCHIRALT removed from IF statement2929:             IF (CHECKCISTRANSALWAYSDNA .OR. CHECKCISTRANSALWAYSRNA) THEN ! CHECKCHIRALT removed from IF statement
2930:                CALL CHIRALITY_CHECK(COORDS, GOODSTRUCTURE1)2930:                CALL CHIRALITY_CHECK(COORDS, GOODSTRUCTURE1)
2931:             END IF2931:             END IF
2932: ! Check cis/trans isomerisation for proteins2932: ! Check cis/trans isomerisation for proteins
2933:             IF (CHECKCISTRANSALWAYS) THEN2933:             IF (CHECKCISTRANSALWAYS) THEN
2934:                CALL CIS_TRANS_CHECK(COORDS, GOODSTRUCTURE1)2934:                CALL CIS_TRANS_CHECK(COORDS, GOODSTRUCTURE1)
2935:             END IF2935:             END IF
2936:             IF (CUDAT) THEN2936:             IF (CUDAT) THEN
2937:                ! This call copies CPU coordinates to GPU, calculates energy/gradient and copies energy/gradient back to CPU2937:                ! This call copies CPU coordinates to GPU, calculates energy/gradient and copies energy/gradient back to CPU
2938:                CALL CUDA_ENEGRAD_WRAPPER(NATOMS, COORDS, ENERGY, GRADATOMS)2938:                CALL CUDA_ENEGRAD_WRAPPER(NATOMS, COORDS, ENERGY, VNEW(1:3*NATOMS))
2939:             ELSE2939:             ELSE
2940:                CALL AMBER12_ENERGY_AND_GRADIENT(NATOMS,2940:                CALL AMBER12_ENERGY_AND_GRADIENT(NATOMS,
2941:      &                                          COORDS,2941:      &                                          COORDS,
2942:      &                                          ENERGY,2942:      &                                          ENERGY,
2943:      &                                          GRADATOMS,2943:      &                                          VNEW(1:3*NATOMS),
2944:      &                                          ENERGY_DECOMP)2944:      &                                          ENERGY_DECOMP)
2945:             END IF2945:             END IF
2946:             VNEW(1:3*NATOMS) = GRADATOMS(:) 
2947: ! Calculate the numerical hessian2946: ! Calculate the numerical hessian
2948:             IF (STEST) THEN2947:             IF (STEST) THEN
2949:                IF (.NOT. ALLOCATED(HESS)) ALLOCATE(HESS(3*NATOMS, 3*NATOMS))2948:                IF (.NOT. ALLOCATED(HESS)) ALLOCATE(HESS(3*NATOMS, 3*NATOMS))
2950:                CALL AMBER12_NUM_HESS(NATOMS, COORDS, DELTA=1.0D-5, HESSIAN=HESS(:, :))2949:                CALL AMBER12_NUM_HESS(NATOMS, COORDS, DELTA=1.0D-5, HESSIAN=HESS(:, :))
2951:             END IF2950:             END IF
2952:             IF (PTEST) THEN2951:             IF (PTEST) THEN
2953:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' kcal/mol'2952:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,' kcal/mol'
2954:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' kcal/mol'2953:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,' kcal/mol'
2955:             ENDIF2954:             ENDIF
2956:             IF (RIGIDINIT .AND. (.NOT. ATOMRIGIDCOORDT) ) THEN2955:             IF (RIGIDINIT .AND. (.NOT. ATOMRIGIDCOORDT) ) THEN


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hdiff - version: 2.1.0