Computational Chemistry -- fpppp #2c

• Critical section --

  • Sums up private contributions into shared variables
  • Used to make I/O contiguous

. . . <about 1000 lines of code> . . .

C SUMMATION FROM SHELLS

C!$omp critical

FXYZ(IATX)=FXYZ(IATX)+FXI

FXYZ(JATX)=FXYZ(JATX)+FXJ

FXYZ(KATX)=FXYZ(KATX)+FXK

FXYZ(LATX)=FXYZ(LATX)+FXL

!$omp end critical

IF(IDUMP.GE.2) THEN

!$omp critical

WRITE(IOUT,2005) ISHELL,JSHELL,KSHELL

!$omp end critical

ENDIF

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