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parallel the code using MPI, matout subroutine #1

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895c47d
parallel the code using MPI, matout subroutine
ALRAKIK Jan 29, 2024
ba75956
update the Makefile for mpi
ALRAKIK Jan 30, 2024
5c34675
update the makefile
ALRAKIK Jan 31, 2024
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11 changes: 6 additions & 5 deletions Makefile
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Original file line number Diff line number Diff line change
@@ -1,14 +1,12 @@
GF90 = gfortran

XFLAG = -fopenmp -ffree-line-length-none -O3 -march=native -fimplicit-none -fwhole-file

LIBS = -llapack
LIBS = -llapack -lblas

BIN = Thomson

FFFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant

FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O2
FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O3 -fallow-argument-mismatch -g -mcpu=native -funroll-loops

help:
@echo " -----------------------------------------\n to make the code you should do : \n ----------------------------------------- \n make Thomson | to compiled with gfortran \n -----------------------------------------";\
Expand All @@ -22,4 +20,7 @@ clean:
$(RM) $(BIN) animation.mp4 data.out figure.png test fort.4 fort.3 energy.dat data_frame.dat

Thomson_d:
$(GF90) src/*.f90 -o $(BIN) $(FFFLAGS) $(LIBS)
$(GF90) src/*.f90 -o $(BIN) $(FFFLAGS) $(LIBS)

Thomson_mpi:
mpif90 src/*.f90 -o $(BIN) $(FFLAGS) $(LIBS)
176 changes: 112 additions & 64 deletions src/Thomson.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,8 @@ program Thomson

implicit none

include 'mpif.h'

! ----------- ! variable declaration ! ----------- !

! ---- i ---- !
Expand Down Expand Up @@ -32,16 +34,32 @@ program Thomson
character (len = 20 ) :: show , hess , distance , animation
character (len = 20 ) :: origin
!-----------------------------------------------------------------------------------!

!-----------------------------------------------------------------------------------!
! MPI !

integer :: ierr
integer :: nprocs ! total number of processes
integer :: ME ! CPU index
character(len=2) :: Ncore


call MPI_Init(ierr)

call MPI_Comm_size(MPI_COMM_WORLD,nprocs,ierr) ! Nombre of procs dispo

call MPI_Comm_rank(MPI_COMM_WORLD,ME,ierr) ! Id de chaque proc


!-----------------------------------------------------------------------------------!

if (ME == 0) then

call system('clear')
if(command_argument_count().eq.0) then
print *, ""
write(*,'(a)')
write(*,'(a)') "Sorry, you didn't add the input file"
write(*,'(a)') "----------------------------------------------------"
write(*,'(a)') "you can run the program using ./Thomson << the name of the input file >>"
print *, ""
write(*,'(a)')
stop
else
call get_command_argument(1,arg)
Expand All @@ -51,10 +69,26 @@ program Thomson

call read_f(arg,space,n_ele,tol,itermax,Lx,Ly,Lz,typ,multi,show,hess,distance,animation,origin,nlines)

! ----- The Title ----- !
end if

call title(n_ele,space,itermax,typ,Lx,Ly,Lz)

call MPI_Bcast(space ,1,mpi_INTEGER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(n_ele ,1,mpi_INTEGER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(itermax,1,mpi_INTEGER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(nlines ,1,mpi_INTEGER,0,MPI_COMM_WORLD,ierr)

call MPI_Bcast(tol ,1,mpi_double_precision,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(Lx ,1,mpi_double_precision,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(Ly ,1,mpi_double_precision,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(Lz ,1,mpi_double_precision,0,MPI_COMM_WORLD,ierr)

call MPI_Bcast(arg ,LEN(arg),mpi_CHARACTER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(typ ,LEN(arg),mpi_CHARACTER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(multi ,LEN(arg),mpi_CHARACTER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(show ,LEN(arg),mpi_CHARACTER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(hess ,LEN(arg),mpi_CHARACTER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(distance ,LEN(arg),mpi_CHARACTER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(animation,LEN(arg),mpi_CHARACTER,0,MPI_COMM_WORLD,ierr)
call MPI_Bcast(origin ,LEN(arg),mpi_CHARACTER,0,MPI_COMM_WORLD,ierr)

! ---- ! memory allocation ! --- !

Expand All @@ -78,11 +112,19 @@ program Thomson

call first_geo(arg,n_ele,space,Lx,Ly,Lz,typ,multi,geo,nlines)

write(*,*) ""
write(*,'(a)') " (( The starting Geometry )) "
write(*,*) ""
write(Ncore,'(I2)') ME

call print_geo(n_ele,space,geo)
open(10,file='rand_'//Ncore//'.out')

! ----- The Title ----- !

call title(n_ele,space,itermax,typ,Lx,Ly,Lz,10)

write(10,*) ""
write(10,'(a)') " (( The starting Geometry )) "
write(10,*) ""

call print_geo(n_ele,space,geo,10)

call energy(n_ele,space,geo,Lx,Ly,Lz,E)

Expand All @@ -93,21 +135,21 @@ program Thomson
! --------- ! condition if NAN or fall ! -------- !

if (isnan(Norm2(dervative_b)) .or. Norm2(dervative_b) > 1e20) then
write(*,'(a)') "____________________________________________________________________________________________"
write(*,'(a)') ""
write (*,'(a)') "you have 2 or more electron at the same position or the energy is infinity"
write(10,'(a)') "____________________________________________________________________________________________"
write(10,'(a)') ""
write(10,'(a)') "you have 2 or more electron at the same position or the energy is infinity"
Stop
end if

! --------- ! ! ----------- !

write(*,'(a)') "____________________________________________________________________________________________"
write(*,'(a)') ""
write(*,'(a,f24.16)') "The energy before optimization = " , E
write(*,'(a)') ""
write(*,'(a,f24.16)') "and the gradiant normalization = " , norm2(dervative_b)
write(*,'(a)') "____________________________________________________________________________________________"
write(*,'(a)') ""
write(10,'(a)') "____________________________________________________________________________________________"
write(10,'(a)') ""
write(10,'(a,f24.16)') "The energy before optimization = " , E
write(10,'(a)') ""
write(10,'(a,f24.16)') "and the gradiant normalization = " , norm2(dervative_b)
write(10,'(a)') "____________________________________________________________________________________________"
write(10,'(a)') ""

! ----- ! condition for only one calculation ! ---- !

Expand All @@ -120,15 +162,17 @@ program Thomson

if (show /= "show" .and. norm2(dervative_b) > tol) then

write(*,'(a)') ' Loop | Energy | Gradient NORM '
write(*,'(a)') "_______________________________________________________________"
write(*,'(a)') ""
write(10,'(a)') ' Loop | Energy | Gradient NORM '
write(10,'(a)') "_______________________________________________________________"
write(10,'(a)') ""
end if

if (animation == "animation") then
open(4,file='data_frame.dat',status = 'replace')
open(8,file='energy.dat' ,status = 'replace')
open(4,file='data_frame'//Ncore//'.dat',status = 'replace')
open(8,file='energy'//Ncore//'.dat' ,status = 'replace')
end if


! %%%%%%%%%%%%%%%%%%%%%%%%%%% !
! ---- ! the main loop ! ---- !
! %%%%%%%%%%%%%%%%%%%%%%%%%%% !
Expand All @@ -137,19 +181,18 @@ program Thomson

iter = iter + 1


if (norm2(dervative_b) < tol) then

call energy(n_ele,space,geo,Lx,Ly,Lz,E)

call hessian(n_ele,space,geo,Lx,Ly,Lz,H)

write(*,'(a)') ""
write(*,'(a,f24.16)') "you are at the minimum, The energy = " , E
write(*,'(a)') ""
write(*,'(a,E20.10,a)') "and the gradiant normalization = " , norm2(dervative_b), " smaller than the tolerance"
write(*,'(a)') "____________________________________________________________________________________________"
write(*,'(a)') ""
write(10,'(a)') ""
write(10,'(a,f24.16)') "you are at the minimum, The energy = " , E
write(10,'(a)') ""
write(10,'(a,E20.10,a)') "and the gradiant normalization = " , norm2(dervative_b), " smaller than the tolerance"
write(10,'(a)') "____________________________________________________________________________________________"
write(10,'(a)') ""
if (animation == "animation") then
call anim(n_ele,space,geo,E,iter,origin,Lx,Ly,Lz)
end if
Expand All @@ -164,13 +207,13 @@ program Thomson

if (norm2(dervative_a) < tol) then

write(*,'(a)') ""
write(*,'(a)') "____________________________________________________________________________________________"
write(*,'(a)') ""
write(*,'(a,f24.16,a,i5,a)') "Geometry converged at ", E ," after " ,iter-1 , " Loops"
write(*,'(a)') ""
write(*,'(a,E16.10)') "The gradiant norm = ", norm2(dervative_a)
write(*,'(a)') ""
write(10,'(a)') ""
write(10,'(a)') "____________________________________________________________________________________________"
write(10,'(a)') ""
write(10,'(a,f24.16,a,i5,a)') "Geometry converged at ", E ," after " ,iter-1 , " Loops"
write(10,'(a)') ""
write(10,'(a,E16.10)') "The gradiant norm = ", norm2(dervative_a)
write(10,'(a)') ""
exit
end if

Expand Down Expand Up @@ -208,21 +251,21 @@ program Thomson

if (show == "show") then

write(*,'(a,i7)') "Loop = " , iter
write(*,'(a)') ""
write(*,'(a)') "The geometry after the optimization:"
write(10,'(a,i7)') "Loop = " , iter
write(10,'(a)') ""
write(10,'(a)') "The geometry after the optimization:"

call print_geo(n_ele,space,geo)
call print_geo(n_ele,space,geo,10)

write(*,'(a)') "____________________________________________________________________________________________"
write(*,'(a)') ""
write(*,'(a,f24.16,a,E8.2)') "The energy after optimization = ", E , " | The derivative = ", norm2(dervative_a)
write(*,'(a)') "____________________________________________________________________________________________"
write(*,'(a)') ""
write(10,'(a)') "____________________________________________________________________________________________"
write(10,'(a)') ""
write(10,'(a,f24.16,a,E8.2)') "The energy after optimization = ", E , " | The derivative = ", norm2(dervative_a)
write(10,'(a)') "____________________________________________________________________________________________"
write(10,'(a)') ""

else

write(*,'(i7,(1x,f24.16),(3x,f24.16))') iter , E , norm2(dervative_a)
write(10,'(i7,(1x,f24.16),(3x,f24.16))') iter , E , norm2(dervative_a)

end if

Expand All @@ -234,39 +277,40 @@ program Thomson

if (show /= "show") then

write(*,'(a)') ""
write(*,'(a)') "The final geometry after the optimization:"
call print_geo(n_ele,space,geo)
write(10,'(a)') ""
write(10,'(a)') "The final geometry after the optimization:"

call print_geo(n_ele,space,geo,10)

end if


if (hess == "hessian") then

write(*,'(a)') "____________________________________________________________________________________________"
write(*,'(a)') ""
write(*,'(a)') " The Hessian matrix after the converge "
write(*,'(a)') ""

do i=1,n_ele*space
write (*,'(100(3x,f16.8))') H(i,:)
end do
write(10,'(a)') "____________________________________________________________________________________________"
write(10,'(a)') ""
write(10,'(a)') " The Hessian matrix after the converge "
write(10,'(a)') ""

call matout(n_ele*space,n_ele*space,H,10)

end if

if (distance == "distance") then
call print_distance(n_ele,space,geo,Lx,Ly,Lz)
call print_distance(n_ele,space,geo,Lx,Ly,Lz,10)
end if

call diagonalize_matrix(n_ele*space,H,Eign)
call diagonalize_matrix(n_ele*space,H,Eign,10)

if (animation == "animation") then
close(4)
close(8)
end if

if (animation == "animation") then
call plot_anim(n_ele,space,iter,Lx,Ly,Lz)
open (9,file='plot',status = 'replace')
call plot_anim(n_ele,space,iter,Lx,Ly,Lz,10)
close(9)
call system('gnuplot plot')
call system('rm -rf plot')
call system('rm -rf data_frame.dat')
Expand All @@ -285,4 +329,8 @@ program Thomson

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

close(10)

call MPI_Finalize(ierr)

end program
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