ppm_lj/0000755000175000017500000000000011616230102011005 5ustar omaromarppm_lj/lj_comp_accel.f900000644000175000017500000000033711616227562014122 0ustar omaromarFUNCTION lj_comp_accel(arg) USE lj_module_global IMPLICIT NONE REAL(prec),POINTER :: lj_comp_accel REAL(prec),DIMENSION(3),INTENT(IN) :: arg comp_accel = 0._prec END FUNCTION lj_comp_accel ppm_lj/lj_change_pos_vel.f900000644000175000017500000001011111616227562015000 0ustar omaromarSUBROUTINE lj_change_pos_vel(info) !======================================================================! ! integrates in time yielding new positions and velocities !======================================================================! USE ppm_module_core USE lj_module_global IMPLICIT NONE INCLUDE 'mpif.h' ! arguments INTEGER,INTENT(OUT) :: info ! local variables INTEGER :: ip !====================================================================! ! initialize info = 0 ! change if error occurs !====================================================================! ! time integration (forward Euler) IF (ndim .EQ. 2) THEN DO ip=1,Npart accp(1,ip) = SIGN(MIN(ABS(accp(1,ip)),amax),accp(1,ip)) accp(2,ip) = SIGN(MIN(ABS(accp(2,ip)),amax),accp(2,ip)) ! new positions: xp(1,ip) = xp(1,ip) + vp(1,ip)*dt + 0.5_prec*accp(1,ip)*dt**2 xp(2,ip) = xp(2,ip) + vp(2,ip)*dt + 0.5_prec*accp(2,ip)*dt**2 ! impose periodic boundaries: IF (xp(1,ip) .GT. maxdom(1)) xp(1,ip) = xp(1,ip) - lendom(1) IF (xp(2,ip) .GT. maxdom(2)) xp(2,ip) = xp(2,ip) - lendom(2) IF (xp(1,ip) .LT. mindom(1)) xp(1,ip) = xp(1,ip) + lendom(1) IF (xp(2,ip) .LT. mindom(2)) xp(2,ip) = xp(2,ip) + lendom(2) ! checker: IF (xp(1,ip) .GT. maxdom(1)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(1,ip)=',ip,xp(1,ip) IF (xp(2,ip) .GT. maxdom(2)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(2,ip)=',ip,xp(2,ip) IF (xp(1,ip) .LT. mindom(1)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(1,ip)=',ip,xp(1,ip) IF (xp(2,ip) .LT. mindom(2)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(2,ip)=',ip,xp(2,ip) ! new velocities: vp(1,ip) = vp(1,ip) + accp(1,ip)*dt vp(2,ip) = vp(2,ip) + accp(2,ip)*dt vp(1,ip) = SIGN(MIN(ABS(vp(1,ip)),vmax),vp(1,ip)) vp(2,ip) = SIGN(MIN(ABS(vp(2,ip)),vmax),vp(2,ip)) ENDDO ELSE DO ip=1,Npart accp(1,ip) = SIGN(MIN(ABS(accp(1,ip)),amax),accp(1,ip)) accp(2,ip) = SIGN(MIN(ABS(accp(2,ip)),amax),accp(2,ip)) accp(3,ip) = SIGN(MIN(ABS(accp(3,ip)),amax),accp(3,ip)) ! new positions: xp(1,ip) = xp(1,ip) + vp(1,ip)*dt + 0.5_prec*accp(1,ip)*dt**2 xp(2,ip) = xp(2,ip) + vp(2,ip)*dt + 0.5_prec*accp(2,ip)*dt**2 xp(3,ip) = xp(3,ip) + vp(3,ip)*dt + 0.5_prec*accp(3,ip)*dt**2 ! impose periodic boundaries: IF (xp(1,ip) .GT. maxdom(1)) xp(1,ip) = xp(1,ip) - lendom(1) IF (xp(2,ip) .GT. maxdom(2)) xp(2,ip) = xp(2,ip) - lendom(2) IF (xp(3,ip) .GT. maxdom(3)) xp(3,ip) = xp(3,ip) - lendom(3) IF (xp(1,ip) .LT. mindom(1)) xp(1,ip) = xp(1,ip) + lendom(1) IF (xp(2,ip) .LT. mindom(2)) xp(2,ip) = xp(2,ip) + lendom(2) IF (xp(3,ip) .LT. mindom(3)) xp(3,ip) = xp(3,ip) + lendom(3) ! checker: IF (xp(1,ip) .GT. maxdom(1)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(1,ip)=',ip,xp(1,ip) IF (xp(2,ip) .GT. maxdom(2)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(2,ip)=',ip,xp(2,ip) IF (xp(3,ip) .GT. maxdom(3)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(3,ip)=',ip,xp(3,ip) IF (xp(1,ip) .LT. mindom(1)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(1,ip)=',ip,xp(1,ip) IF (xp(2,ip) .LT. mindom(2)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(2,ip)=',ip,xp(2,ip) IF (xp(3,ip) .LT. mindom(3)) WRITE(*,*) & 'ERROR: Time step too big, ip,xp(3,ip)=',ip,xp(3,ip) ! new velocities: vp(1,ip) = vp(1,ip) + accp(1,ip)*dt vp(2,ip) = vp(2,ip) + accp(2,ip)*dt vp(3,ip) = vp(3,ip) + accp(3,ip)*dt vp(1,ip) = SIGN(MIN(ABS(vp(1,ip)),vmax),vp(1,ip)) vp(2,ip) = SIGN(MIN(ABS(vp(2,ip)),vmax),vp(2,ip)) vp(3,ip) = SIGN(MIN(ABS(vp(3,ip)),vmax),vp(3,ip)) ENDDO ENDIF 9999 CONTINUE ! jump here upon error END SUBROUTINE lj_change_pos_vel ppm_lj/lj_move_particles.f900000644000175000017500000000726511616227562015060 0ustar omaromarSUBROUTINE lj_move_particles(info) !======================================================================! ! changes particle positions and velocities following the forces ! resulting from the Lennard-Jones potential !======================================================================! USE lj_module_global USE ppm_module_core USE ppm_module_user_numerics USE ppm_module_map IMPLICIT NONE ! arguments INTEGER, INTENT(OUT) :: info ! local variables INTEGER :: ip REAL(prec) :: cutoff2 !====================================================================! ! initialize info = 0 comp_accel_arg(1) = sigma comp_accel_arg(2) = epsil comp_accel_arg(3) = mass cutoff2 = cutoff**2 IF (ndim .EQ. 2) THEN IF (lsymm) THEN DO ip=1,Mpart accp(1,ip) = 0._prec accp(2,ip) = 0._prec ENDDO ELSE DO ip=1,Npart accp(1,ip) = 0._prec accp(2,ip) = 0._prec ENDDO ENDIF ELSE IF (lsymm) THEN DO ip=1,Mpart accp(1,ip) = 0._prec accp(2,ip) = 0._prec accp(3,ip) = 0._prec ENDDO ELSE DO ip=1,Npart accp(1,ip) = 0._prec accp(2,ip) = 0._prec accp(3,ip) = 0._prec ENDDO ENDIF ENDIF !====================================================================! ! compute particle interactions (=> acceleration) using cell lists CALL ppm_comp_pp_cell(topo_id,xp,Mpart,xp,ndim,lsymm,comp_accel, & comp_accel_arg,clist,cutoff2,accp,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_move_particles: ppm_comp_pp_cell failed.' GOTO 9999 ENDIF IF (lsymm) THEN !====================================================================! ! put contributions to acceleration from being ghost onto ! acceleration of the real particle CALL ppm_map_part_ghost_put(topo_id,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (put) failed.' GOTO 9999 ENDIF CALL ppm_map_part_push(accp,ndim,Npart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (push) failed.' GOTO 9999 ENDIF CALL ppm_map_part_send(Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (send) failed.' GOTO 9999 ENDIF CALL ppm_map_part_pop(accp,ndim,Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (pop) failed.' GOTO 9999 ENDIF ENDIF !====================================================================! ! change particle positions and velocities (time integration) CALL lj_change_pos_vel(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_move_particles: lj_change_pos_vel failed.' GOTO 9999 ENDIF 9999 CONTINUE ! jump here upon error CONTAINS FUNCTION comp_accel(d2,args) ! returns the acceleration divided by the distance vector(!). ! args(1) is sigma, args(2) is epsilon of the LJ potential, ! args(3) is the mass of a particle. ! d2 is the squared distance between the two particles under ! consideration.] USE lj_module_global IMPLICIT NONE REAL(prec) :: comp_accel REAL(prec), INTENT(IN) :: d2 REAL(prec),DIMENSION(:),INTENT(IN) :: args REAL(prec) :: fraction6 fraction6 = (args(1)**2/d2)**3 comp_accel = -24._prec*args(2)*(fraction6*(2._prec*fraction6 - 1._prec))/(d2*args(3)) END FUNCTION comp_accel END SUBROUTINE lj_move_particles ppm_lj/lj_writeout.f900000644000175000017500000003016011616227562013714 0ustar omaromar#if __TYPE == __REAL SUBROUTINE lj_writeout_real(property,filename,info) #elif __TYPE == __INTEGER SUBROUTINE lj_writeout_integer(property,filename,info) #elif __TYPE == __RANK SUBROUTINE lj_writeout_rank(filename,info) #endif !======================================================================! ! write out particle positions and one of their properties in pdb-file ! data is collected from all processes and written out sequentially. ! if no property is given, the rank of the host processor is taken as a ! property !======================================================================! USE lj_module_global, ONLY: xp,ndim,prec,nproc,rank,comm,Npart, & nsteps,it,framerate IMPLICIT NONE INCLUDE 'mpif.h' ! arguments #if __TYPE == __REAL REAL(prec),DIMENSION(:),INTENT(IN) :: property REAL(prec),DIMENSION(:),ALLOCATABLE :: propp_iproc #elif __TYPE == __INTEGER INTEGER,DIMENSION(:),INTENT(IN) :: property INTEGER,DIMENSION(:),ALLOCATABLE :: propp_iproc #endif CHARACTER(LEN = 256),INTENT(IN) :: filename INTEGER,INTENT(OUT) :: info ! local variables INTEGER,DIMENSION(:),ALLOCATABLE :: Npart_vec REAL(prec),DIMENSION(:,:),ALLOCATABLE :: xp_iproc INTEGER :: ip,count,iproc,i INTEGER,DIMENSION(MPI_STATUS_SIZE) :: status CHARACTER :: altloc CHARACTER (LEN = 4 ) :: atom_name CHARACTER :: chains CHARACTER (LEN = 2 ) :: charge CHARACTER (LEN = 2 ) :: element CHARACTER :: icode INTEGER :: resno REAL(8) :: occ CHARACTER (LEN = 3 ) :: resname CHARACTER (LEN = 4 ) :: segid !====================================================================! ! initialize info = 0 atom_name = 'H ' altloc = ' ' resname = ' ' chains = ' ' resno = 0 icode = ' ' occ = 1.0D+00 segid = ' ' element = ' ' charge = ' ' !====================================================================! ! open file IF (rank .EQ. 0) THEN IF (it .EQ. 1) THEN OPEN(23,FILE=filename,FORM='FORMATTED',STATUS='REPLACE',IOSTAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: opening file failed.' GOTO 9999 ENDIF ENDIF WRITE (23,'(a6,i5)')'MODEL ',(it-1)/framerate + 1 ENDIF !====================================================================! ! rank 0 collects data and writes out sequentially IF (rank .EQ. 0) THEN ALLOCATE(Npart_vec(nproc)) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: Allocation failed.' GOTO 9999 ENDIF ENDIF CALL MPI_Gather(Npart,1,MPI_INTEGER,Npart_vec,1,MPI_INTEGER,0,comm,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: MPI_Gather failed.' GOTO 9999 ENDIF IF (rank .EQ. 0) THEN ip = 0 DO iproc = 1,nproc IF (iproc .GT. 1) THEN ALLOCATE(xp_iproc(ndim,Npart_vec(iproc))) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: Allocation failed.' GOTO 9999 ENDIF #if __TYPE == __RANK count = ndim*Npart_vec(iproc) IF (prec .EQ. 4) THEN CALL MPI_Recv(xp_iproc,count,MPI_REAL,iproc-1,iproc-1,comm,status,info) ELSE CALL MPI_Recv(xp_iproc,count,MPI_DOUBLE_PRECISION, & iproc-1,iproc-1,comm,status,info) ENDIF IF (ndim .EQ. 2) THEN DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp_iproc(1,i),xp_iproc(2,i),0., occ, REAL(iproc-1), segid, & element, charge END DO ELSE DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp_iproc(1,i),xp_iproc(2,i),xp_iproc(3,i), occ, REAL(iproc-1), segid, & element, charge END DO ENDIF DEALLOCATE(xp_iproc) #else ALLOCATE(propp_iproc(Npart_vec(iproc))) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: Allocation failed.' GOTO 9999 ENDIF IF (prec .EQ. 4) THEN count = ndim*Npart_vec(iproc) CALL MPI_Recv(xp_iproc,count,MPI_REAL,iproc-1,iproc-1,comm,status,info) #if __TYPE == __REAL count = Npart_vec(iproc) CALL MPI_Recv(propp_iproc,count,MPI_REAL,iproc-1,iproc-1,comm,status,info) #endif ELSE count = ndim*Npart_vec(iproc) CALL MPI_Recv(xp_iproc,count,MPI_DOUBLE_PRECISION, & iproc-1,iproc-1,comm,status,info) #if __TYPE == __REAL count = Npart_vec(iproc) CALL MPI_Recv(propp_iproc,count,MPI_DOUBLE_PRECISION, & iproc-1,iproc-1,comm,status,info) #endif ENDIF #if __TYPE == __INTEGER count = Npart_vec(iproc) CALL MPI_Recv(propp_iproc,count,MPI_INTEGER, & iproc-1,iproc-1,comm,status,info) #endif IF (ndim .EQ. 2) THEN #if __TYPE == __REAL DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp_iproc(1,i),xp_iproc(2,i),0., occ, propp_iproc(i), segid, & element, charge END DO #else DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp_iproc(1,i),xp_iproc(2,i),0., occ, REAL(propp_iproc(i)), & segid, element, charge END DO #endif ELSE #if __TYPE == __REAL DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp_iproc(1,i),xp_iproc(2,i),xp_iproc(3,i), occ, propp_iproc(i), segid, & element, charge END DO #else DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp_iproc(1,i),xp_iproc(2,i),xp_iproc(3,i), occ, REAL(propp_iproc(i)), & segid, element, charge END DO #endif ENDIF DEALLOCATE(propp_iproc) DEALLOCATE(xp_iproc) #endif ELSE #if __TYPE == __RANK IF (ndim .EQ. 2) THEN DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp(1,i),xp(2,i),0., occ, 0., segid, & element, charge END DO ELSE DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp(1,i),xp(2,i),xp(3,i), occ, 0., segid, & element, charge END DO ENDIF #else IF (ndim .EQ. 2) THEN #if __TYPE == __REAL DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp(1,i),xp(2,i),0., occ, property(i), segid, & element, charge END DO #else DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp(1,i),xp(2,i),0., occ, REAL(property(i)), & segid, element, charge END DO #endif ELSE #if __TYPE == __REAL DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp(1,i),xp(2,i),xp(3,i), occ, property(i), segid, & element, charge END DO #else DO i=1,Npart_vec(iproc) ip = ip + 1 WRITE (23, & '(a6,i5,1x,a4,a1,a3,a1,1x,i4,a1,3x,3f8.3,2f6.2,6x,a4,a2,a2)' ) & 'ATOM ', ip, atom_name, altloc, resname, chains, & resno,icode, xp(1,i),xp(2,i),xp(3,i), occ, REAL(property(i)), & segid, element, charge END DO #endif ENDIF #endif ENDIF ENDDO !====================================================================! ! terminate pdb-file and close file IF (rank .EQ. 0) THEN WRITE (23,'(a6)')'ENDMDL' IF (it .GE. nsteps-framerate+1) THEN CLOSE(23,IOSTAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: closing file failed.' GOTO 9999 ENDIF ENDIF ENDIF DEALLOCATE(Npart_vec) ELSE count = ndim*Npart IF (prec .EQ. 4) THEN CALL MPI_Send(xp,count,MPI_REAL,0,rank,comm,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: MPI_Send failed.' GOTO 9999 ENDIF ELSE CALL MPI_Send(xp,count,MPI_DOUBLE_PRECISION,0,rank,comm,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: MPI_Send failed.' GOTO 9999 ENDIF ENDIF count = Npart #if __TYPE == __REAL IF (prec .EQ. 4) THEN CALL MPI_Send(property,count,MPI_REAL,0,rank,comm,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: MPI_Send failed.' GOTO 9999 ENDIF ELSE CALL MPI_Send(property,count,MPI_DOUBLE_PRECISION,0,rank,comm,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: MPI_Send failed.' GOTO 9999 ENDIF ENDIF #elif __TYPE == __INTEGER CALL MPI_Send(property,count,MPI_INTEGER,0,rank,comm,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_writeout: MPI_Send failed.' GOTO 9999 ENDIF #endif ENDIF 9999 CONTINUE ! jump here upon error #if __TYPE == __REAL END SUBROUTINE lj_writeout_real #elif __TYPE == __INTEGER END SUBROUTINE lj_writeout_integer #else END SUBROUTINE lj_writeout_rank #endif ppm_lj/lj_newtopo.f900000644000175000017500000000750311616227562013532 0ustar omaromarSUBROUTINE lj_newtopo(info) !======================================================================! ! creates new topology, maps particles, creates/maps ghosts, and builds ! cell lists !======================================================================! USE ppm_module_core USE ppm_module_map USE lj_module_global IMPLICIT NONE INCLUDE 'mpif.h' ! arguments INTEGER,INTENT(OUT) :: info ! local variables INTEGER :: partindex,cellindex,istart,iend INTEGER :: icell,jcell,kcell,ip,isub CHARACTER(LEN=256) :: myformat !====================================================================! ! set up a topology ALLOCATE(bcdef(2*ndim),STAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: Allocation failed.' GOTO 9999 ENDIF decomp = ppm_param_decomp_bisection assig = ppm_param_assign_internal bcdef = ppm_param_bcdef_periodic ! make all six boundaries periodic ghostsize = cutoff + skin topo_id = 0 CALL ppm_mktopo(topo_id,decomp,assig,mindom,maxdom,bcdef,ghostsize, & cost,info,minsub,maxsub,nsubs,sub2proc) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_mktopo failed.' GOTO 9999 ENDIF !====================================================================! ! global mapping of the data onto the topology CALL ppm_map_part_global(topo_id,xp,Npart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (global) failed.' GOTO 9999 ENDIF CALL ppm_map_part_push(vp,ndim,Npart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (push) failed.' GOTO 9999 ENDIF CALL ppm_map_part_send(Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (send) failed.' GOTO 9999 ENDIF CALL ppm_map_part_pop(vp,ndim,Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (pop) failed.' GOTO 9999 ENDIF CALL ppm_map_part_pop(xp,ndim,Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (pop) failed.' GOTO 9999 ENDIF Npart = Mpart !====================================================================! ! get the ghosts CALL ppm_map_part_ghost_get(topo_id,xp,ndim,Npart,isymm,ghostsize,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (get) failed.' GOTO 9999 ENDIF CALL ppm_map_part_push(vp,ndim,Npart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (get) failed.' GOTO 9999 ENDIF CALL ppm_map_part_send(Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (send) failed.' GOTO 9999 ENDIF CALL ppm_map_part_pop(vp,ndim,Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (pop) failed.' GOTO 9999 ENDIF CALL ppm_map_part_pop(xp,ndim,Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (pop) failed.' GOTO 9999 ENDIF WRITE(myformat,'(A,I1,A,I1,A,I1,A)'),'(A,I',CEILING(LOG10(REAL(nproc))),',A,I', & INT(LOG10(REAL(MAX(1,Npart))))+1,',A,I',INT(LOG10(REAL(MAX(1,Mpart-Npart))))+1,',A)' WRITE(*,myformat)'[',rank, & '] (lj_newtopo) : number of real (ghost) particles = ',Npart, & ' (',Mpart-Npart,')' !====================================================================! ! build cell lists lsymm = .FALSE. IF (isymm .GT. 0) lsymm = .TRUE. cellsize = ghostsize CALL ppm_neighlist_clist(topo_id,xp,Mpart,cellsize,lsymm,clist,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_neighlist_clist failed.' GOTO 9999 ENDIF 9999 CONTINUE ! jump here upon error END SUBROUTINE lj_newtopo ppm_lj/lj_init.f900000644000175000017500000000731011616227562012776 0ustar omaromarSUBROUTINE lj_init(info) !======================================================================! ! initialization of Lennard-Jones client !======================================================================! USE ppm_module_core USE lj_module_global IMPLICIT NONE INCLUDE 'mpif.h' ! arguments INTEGER,INTENT(OUT) :: info ! local variables INTEGER :: ip !====================================================================! ! initialize some general variables info = 0 ! change if error occurs tolexp = LOG10(EPSILON(1._prec)) ! exponent of machine epsilon !====================================================================! ! initialize MPI comm = MPI_COMM_WORLD CALL MPI_Init(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: MPI_Init failed.' GOTO 9999 ENDIF CALL MPI_Comm_Size(comm,nproc,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: MPI_Comm_Size failed.' GOTO 9999 ENDIF CALL MPI_Comm_Rank(comm,rank,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: MPI_Comm_Rank failed.' GOTO 9999 ENDIF !====================================================================! ! get input parameter from command line or from control file CALL define_args() CALL disable_ctrl() !comment out if a control file is provided CALL parse_args(info) if (info .NE. 0 ) THEN GOTO 9999 endif !====================================================================! ! intialize the PPM library CALL ppm_init(ndim,prec,tolexp,comm,debug,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: ppm_init failed.' GOTO 9999 ENDIF !====================================================================! ! define domain length in Angstrom = 10^-10 m lendom = maxdom - mindom !====================================================================! ! set particles (initial positions and velocities of the gas molecules) CALL lj_set_particles(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: lj_set_particles failed.' GOTO 9999 ENDIF !======================================================================! ! create new topology, map particles, create/map ghosts, and build cell ! lists CALL lj_newtopo(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: lj_newtopo failed.' GOTO 9999 ENDIF !====================================================================! ! compute a reasonable time stepsize (characteristic length / ! characteristic speed * safety factor) and bound velocities and ! accelerations for numeric stability, necessary mainly because of ! the (unrealistical) random initial positions of the molecules dt = 0.1_prec*SQRT(mass*sigma**2/epsil) vmax = 0.01*sigma/dt ! max. velocity (num. cutoff!) amax = vmax/dt ! max. acceleration (num. cutoff!) IF (ndim .EQ. 2) THEN DO ip=1,Mpart vp(1,ip) = SIGN(MIN(vmax,ABS(vp(1,ip))),vp(1,ip)) vp(2,ip) = SIGN(MIN(vmax,ABS(vp(2,ip))),vp(2,ip)) ENDDO ELSE DO ip=1,Mpart vp(1,ip) = SIGN(MIN(vmax,ABS(vp(1,ip))),vp(1,ip)) vp(2,ip) = SIGN(MIN(vmax,ABS(vp(2,ip))),vp(2,ip)) vp(3,ip) = SIGN(MIN(vmax,ABS(vp(3,ip))),vp(3,ip)) ENDDO ENDIF !====================================================================! ! allocate accp IF (lsymm) THEN ALLOCATE(accp(ndim,Mpart)) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: Allocation failed.' GOTO 9999 ENDIF ELSE ALLOCATE(accp(ndim,Npart)) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: Allocation failed.' GOTO 9999 ENDIF ENDIF 9999 CONTINUE ! jump here upon error END SUBROUTINE lj_init ppm_lj/lj_module_writeout.f900000644000175000017500000000105411616227562015261 0ustar omaromar#define __REAL 1 #define __INTEGER 2 #define __RANK 3 MODULE lj_module_writeout INTERFACE lj_writeout MODULE PROCEDURE lj_writeout_real MODULE PROCEDURE lj_writeout_integer MODULE PROCEDURE lj_writeout_rank END INTERFACE CONTAINS #define __TYPE __REAL #include "lj_writeout.f90" #undef __TYPE #define __TYPE __INTEGER #include "lj_writeout.f90" #undef __TYPE #define __TYPE __RANK #include "lj_writeout.f90" #undef __TYPE #undef __REAL #undef __INTEGER #undef __RANK END MODULE lj_module_writeout ppm_lj/lj.f900000644000175000017500000000504211616230056011743 0ustar omaromarPROGRAM lj !======================================================================! ! Lennard-Jones client: simulates the motion of gas molecules living in ! a force field governed by the Lennard-Jones potential ! ! Author: Birte Schrader and Philipp Boenhof !------------------------------------------------------------------------- ! Parallel Particle Mesh Library (PPM) ! ETH Zurich ! CH-8092 Zurich, Switzerland !------------------------------------------------------------------------- USE lj_module_global USE lj_module_writeout IMPLICIT NONE INCLUDE 'mpif.h' INTEGER :: info,ip CHARACTER(LEN=256) :: filename,myformat REAL(KIND(1.d0)) :: t1,t2 !====================================================================! ! initialize info = 0 CALL lj_init(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj (main): lj_init failed.' GOTO 9999 ENDIF WRITE(myformat,'(A,I1,A)'),'(A,I',CEILING(LOG10(REAL(nproc))),',A,I8,A)' !====================================================================! ! simulation DO it=1,nsteps t1 = MPI_WTIME(info) CALL lj_move_particles(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj (main): lj_move_particles failed.' GOTO 9999 ENDIF t2 = MPI_WTIME(info) WRITE(*,*)'lj_move_particles: ',t2-t1,' seconds' t1 = MPI_WTIME(info) CALL lj_remap(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj (main): lj_remap failed.' GOTO 9999 ENDIF t2 = MPI_WTIME(info) WRITE(*,*)'lj_remap: ',t2-t1,' seconds' t1 = MPI_WTIME(info) !=================================================================! ! writeout IF (MOD(it-1,framerate) .EQ. 0) THEN filename = 'processor.pdb' CALL lj_writeout(filename,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj (main): lj_writeout failed.' GOTO 9999 ENDIF ENDIF WRITE(*,myformat)'[',rank,'] (lj) : completed time step ',it t2 = MPI_WTIME(info) WRITE(*,*)'output: ',t2-t1,' seconds' t1 = MPI_WTIME(info) ENDDO !====================================================================! ! finalize CALL lj_finalize(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj (main): lj_finalize failed.' GOTO 9999 ENDIF t2 = MPI_WTIME(info) WRITE(*,*)'finalize: ',t2-t1,' seconds' 9999 CONTINUE ! jump here upon error IF (info .NE. 0) WRITE(*,*)'Controlled termination on error.' END PROGRAM lj ppm_lj/lj_remap.f900000644000175000017500000000610511616227562013140 0ustar omaromarSUBROUTINE lj_remap(info) !======================================================================! ! partial mapping, creation of ghosts, creation of cell lists !======================================================================! USE ppm_module_core USE ppm_module_map USE lj_module_global IMPLICIT NONE INCLUDE 'mpif.h' ! arguments INTEGER,INTENT(OUT) :: info ! local variables !====================================================================! ! initialize some general variables info = 0 ! change if error occurs !====================================================================! ! partial mapping of the data onto the topology CALL ppm_map_part_partial(topo_id,xp,Npart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (global) failed.' GOTO 9999 ENDIF CALL ppm_map_part_push(vp,ndim,Npart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (push) failed.' GOTO 9999 ENDIF CALL ppm_map_part_send(Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (send) failed.' GOTO 9999 ENDIF CALL ppm_map_part_pop(vp,ndim,Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (pop) failed.' GOTO 9999 ENDIF CALL ppm_map_part_pop(xp,ndim,Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part (pop) failed.' GOTO 9999 ENDIF Npart = Mpart !====================================================================! ! get the ghosts CALL ppm_map_part_ghost_get(topo_id,xp,ndim,Npart,isymm,ghostsize,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (get) failed.' GOTO 9999 ENDIF CALL ppm_map_part_push(vp,ndim,Npart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (get) failed.' GOTO 9999 ENDIF CALL ppm_map_part_send(Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (send) failed.' GOTO 9999 ENDIF CALL ppm_map_part_pop(vp,ndim,Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (pop) failed.' GOTO 9999 ENDIF CALL ppm_map_part_pop(xp,ndim,Npart,Mpart,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_map_part_ghost (pop) failed.' GOTO 9999 ENDIF !====================================================================! ! build cell lists CALL ppm_neighlist_clist(topo_id,xp,Mpart,cellsize,lsymm,clist,info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_newtopo: ppm_neighlist_clist failed.' GOTO 9999 ENDIF DEALLOCATE(accp) IF (lsymm) THEN ALLOCATE(accp(ndim,Mpart)) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: Allocation failed.' GOTO 9999 ENDIF ELSE ALLOCATE(accp(ndim,Npart)) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_init: Allocation failed.' GOTO 9999 ENDIF ENDIF 9999 CONTINUE ! jump here upon error END SUBROUTINE lj_remap ppm_lj/Makefile0000644000175000017500000000371611616230102012454 0ustar omaromar#------------------------------------------------------------------------- # # ppm example client Makefile # # Author: Birte Schrader and Philipp Boenhof # #------------------------------------------------------------------------- # Parallel Particle Mesh Library (PPM) # ETH Zurich # CH-8092 Zurich, Switzerland #------------------------------------------------------------------------- PROGRAM = lennardjones PROG_SRC = lj.f90 SRCS = lj_init.f90 \ lj_set_particles.f90 \ lj_newtopo.f90 \ lj_move_particles.f90 \ lj_remap.f90 \ lj_change_pos_vel.f90 \ lj_finalize.f90 \ $(PROG_SRC) MODSRCS = lj_module_global.f90 \ lj_module_writeout.f90 # Directory where to move the program when running 'make install' DESTDIR=. PPMDIR = /home/user/ppmcore/libppm/ PPMNUMDIR = /home/user/ppmnumerics/libppmnumerics/ METISDIR = /home/user/metis/intel/ # Flags and settings, when you compile on MYMAC FC = mpif90 CPP = cpp LIBS = -L$(PPMDIR)/lib -L$(PPMNUMDIR)/lib -L$(METISDIR)/lib -lppm -lppmnumerics -lmetis OPT = $(COPT) INCL = -I$(PPMDIR)/include/ppm -I$(PPMDIR)/src/ -I$(PPMNUMDIR)/include/ppm # Flags and settings for ALL machines COPT= -O ### Usually you should not change these variables below. # Collecting compilerflags in one variable. FFLAGS= $(OPT) $(REP) $(COMPATFLAGS) ###### You shouldn't need to change anything below this line ############# # generic variables OBJS = $(SRCS:.f90=.o) MODULES = $(MODSRCS:.f90=.o) W_TIME = $(shell echo $$(($(TIME)/60)):$$(($(TIME)%60))) ####### Build and Install Targets ######################################## all: $(PROGRAM) $(PROGRAM): $(MODULES) $(OBJS) $(FC) $(FFLAGS) $(MODULES) $(OBJS) -o $@ $(LIBS) $(INCL) install: $(PROGRAM) mv $(PROGRAM) $(DESTDIR) %.o: %.f90 $(CPP) -P $*.f90 __$*.f90 $(FC) -c $(FFLAGS) __$*.f90 -o $*.o $(LIBS) $(INCL) ###### Cleaning up ####################################################### clean: $(RM) *.o *.a *.mod __*.f90 core $(OUTF) $(ERRF) cleanall: clean $(RM) $(PROGRAM) ppm_lj/lj_set_particles.f900000644000175000017500000001002011616227562014664 0ustar omaromarSUBROUTINE lj_set_particles(info) !======================================================================! ! set initial particle positions and velocities !======================================================================! USE lj_module_global IMPLICIT NONE ! arguments INTEGER,INTENT(OUT) :: info ! local variables INTEGER :: ip,seedsize,i INTEGER,DIMENSION(:),ALLOCATABLE :: seed REAL(prec) :: randvar,twopi,pi REAL(prec),DIMENSION(:),ALLOCATABLE :: x1,x2,x3,x4,x5,x6 !====================================================================! ! initialization info = 0 pi = ACOS(-1._prec) twopi = 2._prec*pi Npart = Npart_global/nproc IF (rank .EQ. 0) Npart = Npart + MOD(Npart_global,nproc) !====================================================================! ! allocation ALLOCATE(xp(ndim,Npart),STAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_set_particles: allocation failed.' GOTO 9999 ENDIF ALLOCATE(vp(ndim,Npart),STAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_set_particles: allocation failed.' GOTO 9999 ENDIF ALLOCATE(x1(Npart),STAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_set_particles: allocation failed.' GOTO 9999 ENDIF ALLOCATE(x2(Npart),STAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_set_particles: allocation failed.' GOTO 9999 ENDIF ALLOCATE(x3(Npart),STAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_set_particles: allocation failed.' GOTO 9999 ENDIF ALLOCATE(x4(Npart),STAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_set_particles: allocation failed.' GOTO 9999 ENDIF IF (ndim .EQ. 3) THEN ALLOCATE(x5(Npart),STAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_set_particles: allocation failed.' GOTO 9999 ENDIF ALLOCATE(x6(Npart),STAT=info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_set_particles: allocation failed.' GOTO 9999 ENDIF ENDIF !====================================================================! ! set seed for random number generator CALL RANDOM_SEED(SIZE=seedsize) ALLOCATE(seed(seedsize)) DO i=1,seedsize seed(i) = 12345*(11356*rank + 37) ENDDO CALL RANDOM_SEED(PUT=seed) DEALLOCATE(seed) !====================================================================! ! distribute particles randomly in computational domain CALL RANDOM_NUMBER(xp) IF (ndim .EQ. 2) THEN DO ip=1,Npart xp(1,ip) = xp(1,ip)*lendom(1) + mindom(1) xp(2,ip) = xp(2,ip)*lendom(2) + mindom(2) ENDDO ELSE DO ip=1,Npart xp(1,ip) = xp(1,ip)*lendom(1) + mindom(1) xp(2,ip) = xp(2,ip)*lendom(2) + mindom(2) xp(3,ip) = xp(3,ip)*lendom(3) + mindom(3) ENDDO ENDIF !====================================================================! ! choose random velocity components, normally distributed with ! variance sigma2 CALL RANDOM_NUMBER(x1) CALL RANDOM_NUMBER(x2) CALL RANDOM_NUMBER(x3) CALL RANDOM_NUMBER(x4) IF (ndim .EQ. 2) THEN sigma2 = 3._prec*k_boltzmann*Temp/(2._prec*mass) ! in (Angstrom/s)^2 DO ip=1,Npart vp(1,ip) = SQRT(-2._prec*sigma2*LOG(x1(ip)))*COS(twopi*x2(ip)) vp(2,ip) = SQRT(-2._prec*sigma2*LOG(x3(ip)))*COS(twopi*x4(ip)) ENDDO ELSE sigma2 = 3._prec*k_boltzmann*Temp/mass ! in (Angstrom/s)^2 CALL RANDOM_NUMBER(x5) CALL RANDOM_NUMBER(x6) DO ip=1,Npart vp(1,ip) = SQRT(-2._prec*sigma2*LOG(x1(ip)))*COS(twopi*x2(ip)) vp(2,ip) = SQRT(-2._prec*sigma2*LOG(x3(ip)))*COS(twopi*x4(ip)) vp(3,ip) = SQRT(-2._prec*sigma2*LOG(x5(ip)))*COS(twopi*x6(ip)) ENDDO ENDIF !====================================================================! ! deallocation DEALLOCATE(x1) DEALLOCATE(x2) DEALLOCATE(x3) DEALLOCATE(x4) IF (ndim .EQ. 3) THEN DEALLOCATE(x5) DEALLOCATE(x6) ENDIF 9999 CONTINUE ! jump here upon error END SUBROUTINE lj_set_particles ppm_lj/lj_module_global.f900000644000175000017500000001523611616227562014646 0ustar omaromarMODULE lj_module_global !======================================================================! ! contains global variables (for all procedures using this module) !======================================================================! USE ppm_module_core USE ppm_module_typedef USE ppm_module_ctrl IMPLICIT NONE !====================================================================! ! parameters for initializing INTEGER, PARAMETER :: prec = 8 INTEGER, PARAMETER :: ndim = 3 !====================================================================! ! general stuff INTEGER :: debug,tolexp,nproc,rank,comm !====================================================================! ! computational domain REAL(prec),DIMENSION(ndim) :: mindom,maxdom ! lower and upper ! bound of the computational domain REAL(prec),DIMENSION(ndim) :: lendom ! side length of ! computational domain !====================================================================! ! particles INTEGER :: Npart_global ! number of particles in ! whole domain (sum of Npart of all ! processors INTEGER :: Npart ! number of particles on each processor ! without ghost particles INTEGER :: Mpart ! number of particles on each processor ! including ghost particles REAL(prec),DIMENSION(:,:),POINTER :: xp ! particle positions REAL(prec),DIMENSION(:,:),POINTER :: vp ! particle velocities !====================================================================! ! topology INTEGER :: decomp,assig,topo_id INTEGER :: nsublist,nsubs INTEGER ,DIMENSION(:) ,POINTER :: bcdef,sub2proc,isublist REAL(prec),DIMENSION(:) ,POINTER :: cost,proc_speed REAL(prec),DIMENSION(:,:),POINTER :: minsub,maxsub !====================================================================! ! ghosts... INTEGER,PARAMETER :: isymm = 1 LOGICAL :: lsymm REAL(prec) :: ghostsize REAL(prec) :: skin ! skin on top of cutoff ! radius when creating ghostlayers !====================================================================! ! cell lists INTEGER :: npartner INTEGER, DIMENSION(:) ,POINTER :: mycell INTEGER, DIMENSION(:,:),POINTER :: ipartner,jpartner TYPE (ppm_t_clist),DIMENSION(:) ,POINTER :: clist REAL(prec),DIMENSION(ndim) :: cellsize !====================================================================! ! particle interactions REAL(prec),DIMENSION(:,:),POINTER :: accp REAL(prec),DIMENSION(3) :: comp_accel_arg !====================================================================! ! thermodynamics REAL(prec),PARAMETER :: Rgas = 8.314E20_prec ! in kg*Angstrom^2/(K*mol*s^2) REAL(prec),PARAMETER :: k_boltzmann = 1.38E-3_prec ! in kg*Angstrom^2/(K*s^2) !====================================================================! ! gas properties (Argon dimer) REAL(prec),PARAMETER :: mass = 6.69E-26_prec ! kg REAL(prec),PARAMETER :: sigma = 3.40_prec ! LJ parameter in Angstrom REAL(prec),PARAMETER :: epsil = 1.654E-1_prec ! LJ parameter in kg*Angstrom^2/s^2 !====================================================================! ! INITIAL state of gas REAL(prec) :: sigma2 ! variance of velocity components REAL(prec) :: Temp ! temperature in K !====================================================================! ! artificial constraints on velocity and acceleration (for stability) REAL(prec) :: vmax,amax !====================================================================! ! numeric parameters INTEGER :: nsteps,framerate INTEGER :: it REAL(prec) :: dt REAL(prec) :: cutoff ! in Angstrom CONTAINS SUBROUTINE define_args CALL arg_group('General parameters') CALL arg(mindom, 'mindom', & long_flag = '--mindom', & ctrl_name = 'mindom', & default = (/0._prec, 0._prec, 0._prec/)) CALL arg(maxdom, 'maxdom', & long_flag = '--maxdom', & ctrl_name = 'maxdom', & default = (/200._prec, 200._prec, 200._prec/)) CALL arg(Npart_global, 'Npart_global', & flag = '-N', & long_flag = '--Npart-global', & ctrl_name = 'Npart_global', & default = 195, & min = 10) CALL arg(debug, 'debug', & flag = '-d', & long_flag = '--debug', & ctrl_name = 'debug', & default = 0) CALL arg(Temp, 'Temperature', & flag = '-N', & long_flag = '--Temp-global', & ctrl_name = 'Temperature', & default = 50._prec, & min = 0._prec) CALL arg_group('Numerics') CALL arg(nsteps, 'nsteps', & flag = '-n', & long_flag = '--nsteps', & ctrl_name = 'nsteps', & default = 10000, & min = 1) CALL arg(framerate, 'framerate', & flag = '-f', & long_flag = '--framerate', & ctrl_name = 'framerate', & default = 10, & min = 0) CALL arg(cutoff, 'cutoff', & flag = '-c', & long_flag = '--cutoff', & ctrl_name = 'cutoff', & default = 10._prec, & min = 0._prec) CALL arg(skin, 'skin', & flag = '-s', & long_flag = '--skin', & ctrl_name = 'skin', & default = 0._prec, & min = 0._prec) END SUBROUTINE define_args END MODULE lj_module_global ppm_lj/lj_finalize.f900000644000175000017500000000220411616227562013631 0ustar omaromarSUBROUTINE lj_finalize(info) !======================================================================! ! finalization of Lennard-Jones client !======================================================================! USE lj_module_global USE ppm_module_core IMPLICIT NONE INCLUDE 'mpif.h' ! arguments INTEGER,INTENT(OUT) :: info ! local variables !====================================================================! ! initialize info = 0 !====================================================================! ! deallocation DEALLOCATE(xp) DEALLOCATE(vp) DEALLOCATE(accp) !====================================================================! ! finanlize the PPM library CALL ppm_finalize(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_finalize: ppm_finalize failed.' GOTO 9999 ENDIF !====================================================================! ! finalize MPI CALL MPI_Finalize(info) IF (info .NE. 0) THEN WRITE(*,*)'ERROR in lj_finalize: MPI_Finalize failed.' GOTO 9999 ENDIF 9999 CONTINUE ! jump here upon error END SUBROUTINE lj_finalize ppm_lj/README.txt0000644000175000017500000000113611616227562012524 0ustar omaromarThis example client simulates particles interacting through the Lennard-Jones potential Compiling the client: 1) Edit the Makefile and put the absolute paths to the ppmcore, ppmnumerics and Metis libraries. 2) make Running the client: 1) mpirun -n 3 ./lennardjones will run the programm on 3 processors using default parameters. Other parameter values can be supplied through command-line arguments Ex: ./lennardjones -N 300 -n 2000 -f 15 will run the programm with 300 particles during 2000 steps and output data every 15 steps. (see ./lennardjones --help for the full list of available parameters)