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§³???????4??????X????IVF???g????????OPENMP??§Ô?????K??Lennard-Jones ????a???M?§®y??? ??????????Y????OPENMP?????\?????????c?????????????§µ? ??????????? ???P????? CPU??????m?_??100%?? ?????????(???????p)???????Y??n(?c???_??????\??r?Y?????)?? ????? ??????gOPENMP?a???????N?^?? ?? ??????????`???x?x 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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