further fix around array allocation for SETTLE

Author: jayponder

source/settle.f

@@ -68,22 +68,16 @@ subroutine settle (dt,xold,yold,zold)
       real*8 xold(*)
       real*8 yold(*)
       real*8 zold(*)
-      logical dovel
 c
 c
-c     check for the availability of atomic velocities
+c     check for prior allocation of atomic velocities
 c
-      dovel = .false.
-      if (allocated(v)) then
-         if (size(v) .ne. 0)  dovel = .true.
-      else
-         allocate (v(3,0))
-      end if
+      if (.not. allocated(v))  allocate (v(0,0))
 c
 c     OpenMP directives for the major loop structure
 c
 !$OMP PARALLEL default(private) shared(nwat,iwat,kwat,mass,
-!$OMP& x,y,z,xold,yold,zold,dt,dovel)
+!$OMP& x,y,z,xold,yold,zold,dt)
 !$OMP& shared(v)
 !$OMP DO reduction(+:v)
 c
@@ -218,7 +212,7 @@ subroutine settle (dt,xold,yold,zold)
 c
 c     use velocity correction derived from position movement
 c
-         if (dovel) then
+         if (dt .ne. 0.0d0) then
             v(1,ia) = v(1,ia) + (x(ia)-xia0)/dt
             v(2,ia) = v(2,ia) + (y(ia)-yia0)/dt
             v(3,ia) = v(3,ia) + (z(ia)-zia0)/dt
@@ -239,7 +233,7 @@ subroutine settle (dt,xold,yold,zold)
 c     set position and velocity for four-site water extra sites
 c
       if (nwat4 .ne. 0) then
-         call watfour (dovel)
+         call watfour (dt)
       end if
       return
       end
@@ -698,20 +692,20 @@ subroutine solve3 (a,b,p)
 c     extra site of rigid planar four-site water molecules 
 c
 c
-      subroutine watfour (dovel)
+      subroutine watfour (dt)
       use atoms
       use freeze
       use moldyn
       implicit none
       integer i
       integer ia,ib,ic,id
+      real*8 dt
       real*8 oterm,hterm
-      logical dovel
 c
 c
 c     OpenMP directives for the major loop structure
 c
-!$OMP PARALLEL default(private) shared(nwat4,iwat4,kwat4,x,y,z,v,dovel)
+!$OMP PARALLEL default(private) shared(nwat4,iwat4,kwat4,x,y,z,v,dt)
 !$OMP DO
 c
 c     set the position of four-site water extra centers
@@ -726,7 +720,7 @@ subroutine watfour (dovel)
          x(id) = oterm*x(ia) + hterm*(x(ib)+x(ic))
          y(id) = oterm*y(ia) + hterm*(y(ib)+y(ic))
          z(id) = oterm*z(ia) + hterm*(z(ib)+z(ic))
-         if (dovel) then
+         if (dt .ne. 0.0d0) then
             v(1,id) = 0.0d0
             v(2,id) = 0.0d0
             v(3,id) = 0.0d0