apply bugfix for MEAM provided by Wolfgang Verestek on lammps-users (03766dbd) · Commits · 郑智淋 / lammps

lib/meam/meam_setup_done.F

+10 −0

Original line number	Diff line number	Diff line
		@@ -183,6 +183,16 @@ c
		real*8, external :: zbl
		real*8, external :: compute_phi

		c check for previously allocated arrays and free them
		if(allocated(phir)) deallocate(phir)
		if(allocated(phirar)) deallocate(phirar)
		if(allocated(phirar1)) deallocate(phirar1)
		if(allocated(phirar2)) deallocate(phirar2)
		if(allocated(phirar3)) deallocate(phirar3)
		if(allocated(phirar4)) deallocate(phirar4)
		if(allocated(phirar5)) deallocate(phirar5)
		if(allocated(phirar6)) deallocate(phirar6)

		c allocate memory for array that defines the potential
		allocate(phir(nr,(neltypes*(neltypes+1))/2))