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M9832043@mail.npust.edu.tw

SUBROUTINE SSEVAL
use omp_lib
IMPLICIT NONE
INTEGER(KIND=4) IN,LIST,NPOINT,I,J,JBEGIN,JEND,NATOM,NABORS,KSORT,NSTEP,NATOM1
REAL(KIND=8) RL,X,Y,Z,XI,YI,ZI,RIJ ,ENERGY,VIRIAL
  LOGICAL LG,LUPDAT
  COMMON /INTGRS/ IN(10)
  COMMON /LGCLS / LG(4)
  COMMON /NABLST/ LIST(45000)  ,NPOINT(360)
  COMMON /POSIT / X(360),Y(360),Z(360)
  COMMON /REALS / RL(26)
  COMMON /ZLOOP / XI,YI,ZI,RIJ ,I,J,JBEGIN,JEND

  EQUIVALENCE (IN(2),KSORT) ,(IN(3),NABORS) ,(IN(4),NATOM)
  EQUIVALENCE (IN(5),NATOM1),(IN(6),NSTEP)
  EQUIVALENCE (RL(6),ENERGY),(RL(24),VIRIAL),(LG(4),LUPDAT)

  ENERGY=0.D0
  VIRIAL=0.D0
  NABORS=0
  LUPDAT=.FALSE.
  IF (MOD(NSTEP,KSORT) .EQ. 0) LUPDAT=.TRUE.

!$OMP PARALLEL PRIVATE(I)
!$OMP DO

  DO 300 I=1,NATOM1
  JBEGIN=NPOINT(I)
  JEND  =NPOINT(I+1)-1
  IF (LUPDAT) THEN
    NPOINT(I)=NABORS+1
        JBEGIN   =I+1
        JEND     =NATOM
  ENDIF
    XI=X(I)
    YI=Y(I)
    ZI=Z(I)
    CALL SSINLP
300 CONTINUE

!$OMP END DO
!$OMP END PARALLEL

  IF (LUPDAT) NPOINT(NATOM)=NABORS+1
  RETURN
  END
***************************************************************
SUBROUTINE SSINLP
IMPLICIT NONE
INTEGER(KIND=4) IN,LIST,NPOINT,I,J,JBEGIN,JEND,JX
REAL(KIND=8) FX,FY,FZ,Z1,X,Y,Z,RL,XI,YI,ZI,RIJ
REAL(KIND=8) CUBE,CUBEH,ENERGY,ESHFT,FSHFT,RCUT,VIRIAL,FOR,ENR,R6INV,RSQINV,RSQ,ZIJ,YIJ,XIJ
LOGICAL LG,LSHIFT,LUPDAT
  COMMON /FORCE / FX(360) ,FY(360) ,FZ(360)
  COMMON /LGCLS / LG(4)
  COMMON /NABLST/LIST(45000),NPOINT(360)
  COMMON /POSIT /X(360),Y(360),Z(360)
  COMMON /REALS /RL(26)
  COMMON /ZLOOP /XI,YI,ZI,RIJ,I,J,JBEGIN,JEND
  EQUIVALENCE (RL(2),CUBE),    (RL(3),CUBEH),  (RL(6),ENERGY)
  EQUIVALENCE (RL(7),ESHFT),   (RL(10),FSHFT), (RL(11),RCUT)   
  EQUIVALENCE (RL(24),VIRIAL), (LG(3),LSHIFT), (LG(4),LUPDAT)

  DO 400 JX=JBEGIN,JEND
  J=JX
  IF (.NOT.LUPDAT) J=LIST(JX)

  XIJ=XI-X(J)
  YIJ=YI-Y(J)
  ZIJ=ZI-Z(J)

  RSQ=XIJ*XIJ+YIJ*YIJ+ZIJ*ZIJ

  RIJ=DSQRT(RSQ)
IF (LUPDAT) CALL SSUPDT

  IF(RIJ.LE.RCUT) THEN
    RSQINV=1.D0/RSQ
        R6INV =RSQINV*RSQINV*RSQINV

   ENR = 4.D0*R6INV*(R6INV-1.D0)
        FOR = RSQINV*48.D0*R6INV*(R6INV-0.5D0)
        IF (LSHIFT) ENR=ENR+ESHFT+RIJ*FSHFT
        IF (LSHIFT) FOR=FOR-RSQINV*RIJ*FSHFT
          FX(I)=FX(I)+FOR*XIJ
      FX(J)=FX(J)-FOR*XIJ
          FY(I)=FY(I)+FOR*YIJ
      FY(J)=FY(J)-FOR*YIJ
          FZ(I)=FZ(I)+FOR*ZIJ
      FZ(J)=FZ(J)-FOR*ZIJ
        ENERGY=ENERGY+ENR
        VIRIAL=VIRIAL-FOR*RSQ
  ENDIF
400 CONTINUE

    RETURN
        END

[ Last edited by ghcacj on 2011-8-27 at 08:44 ]
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