MPI broadcast works

2017-11-23 12:17:47 +01:00 · 2017-11-23 12:17:47 +01:00 · e111130454
parent 5469ba87ea
commit e111130454
8 changed files with 67 additions and 42 deletions
--- a/config/ifort_mpi.cfg
+++ b/config/ifort_mpi.cfg
@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : mpif90
+FC           : mpiifort
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DMPI
@ -16,7 +16,7 @@ IRPF90_FLAGS : --ninja --align=32 -DMPI
 #
 # 1 : Activate
 # 0 : Deactivate
-#
+# 
 [OPTION]
 MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 1          ; Enable cache_compile.py
@ -51,13 +51,12 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 #
 [DEBUG]
 FC      : -g -traceback
-FCFLAGS : -xSSE2 -C  -fpe0 
-IRPF90_FLAGS : --openmp
+FCFLAGS : -xSSE2 -C -fpe0 

 # OpenMP flags
 #################
 #
 [OPENMP]
-FC           : -openmp
+FC           : -qopenmp
 IRPF90_FLAGS : --openmp

--- a/3
+++ b/3
@ -525,11 +525,12 @@ def create_ninja_and_rc(l_installed):

    try:
        with open('/dev/null', 'w') as dnull:
-            subprocess.check_call(" ".join(l), shell=True,stderr=dnull)
+            subprocess.check_call(" ".join(l), shell=True, stderr=dnull)
    except:
        print "[ FAIL ]"
        print "Check the validity of the config file provided ({0})".format(sys.argv[1])
        print "Exit..."
+        raise
        sys.exit(1)

    else:
--- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f
+++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f
@ -90,32 +90,29 @@ program fci_zmq
      call write_double(6,correlation_energy_ratio, 'Correlation ratio')
      print *, ''

-    print *,  ''
-    write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
-    write(*,fmt)
-    write(fmt,*) '(12X,', N_states_p, '(6X,A5,1X,I6,8X))'
-    write(*,fmt) ('State',k, k=1,N_states_p)
-    write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
-    write(*,fmt)
-    write(fmt,*) '(A12,', N_states_p, '(1X,F12.8,13X))'
-    write(*,fmt) '# E          ', CI_energy(1:N_states_p)
-    if (N_states_p > 1) then
-      write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
-      write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0
-    endif
-    write(fmt,*) '(A12,', 2*N_states_p, '(1X,F12.8))'
-    write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
-    write(*,'(A)') '#'
-    write(*,fmt) '# E+PT2      ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p)
-    if (N_states_p > 1) then
-      write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), &
-        dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
-      write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, &
-        dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
-    endif
-    write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
-    write(*,fmt)
-    print *,  ''
+      write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
+      write(*,fmt)
+      write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
+      write(*,fmt) ('State',k, k=1,N_states_p)
+      write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
+      write(*,fmt)
+      write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
+      write(*,fmt) '# E          ', CI_energy(1:N_states_p)
+      if (N_states_p > 1) then
+        write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
+        write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0
+      endif
+      write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
+      write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
+      write(*,'(A)') '#'
+      write(*,fmt) '# E+PT2      ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p)
+      if (N_states_p > 1) then
+        write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), &
+          dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
+        write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, &
+          dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
+      endif
+      print *,  ''

      print *,  'N_det             = ', N_det
      print *,  'N_states          = ', N_states
@ -207,19 +204,19 @@ program fci_zmq

  N_states_p = min(N_det,N_states)
  print *,  ''
-  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
+  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
  write(*,fmt)
-  write(fmt,*) '(12X,', N_states_p, '(6X,A5,1X,I6,8X))'
+  write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
  write(*,fmt) ('State',k, k=1,N_states_p)
-  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
+  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
  write(*,fmt)
-  write(fmt,*) '(A12,', N_states_p, '(1X,F12.8,13X))'
+  write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
  write(*,fmt) '# E          ', CI_energy(1:N_states_p)
  if (N_states_p > 1) then
    write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
    write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0
  endif
-  write(fmt,*) '(A12,', 2*N_states_p, '(1X,F12.8))'
+  write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
  write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
  write(*,'(A)') '#'
  write(*,fmt) '# E+PT2      ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p)
@ -229,7 +226,7 @@ program fci_zmq
    write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, &
      dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
  endif
-  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=========================''))'
+  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
  write(*,fmt)
  print *,  ''

--- a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
+++ b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
@ -13,6 +13,7 @@ program selection_slave
 end

 subroutine provide_everything
+  PROVIDE mpi_master
  PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
  PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count 
 end
@ -100,6 +101,9 @@ subroutine run_wf
    endif

  end do
+  IRP_IF MPI
+    call MPI_finalize(i)
+  IRP_ENDIF
 end


--- a/plugins/MPI/mpi.irp.f
+++ b/plugins/MPI/mpi.irp.f
@ -1,3 +1,23 @@
+BEGIN_PROVIDER [ integer, mpi_bit_kind ]
+ use bitmasks
+ include 'mpif.h'
+ implicit none
+ BEGIN_DOC
+ ! MPI bit kind type
+ END_DOC
+ IRP_IF MPI
+ if (bit_kind == 4) then
+  mpi_bit_kind = MPI_INTEGER4
+ else if (bit_kind == 8) then
+  mpi_bit_kind = MPI_INTEGER8
+ else
+  stop 'Wrong bit kind in mpi_bit_kind'
+ endif
+ IRP_ELSE
+  mpi_bit_kind = -1
+ IRP_ENDIF
+END_PROVIDER
+
 BEGIN_PROVIDER [ logical, mpi_initialized ]
 implicit none
 BEGIN_DOC
@ -32,12 +52,14 @@ END_PROVIDER
    print *,  'ierr = ', ierr
    stop 'Unable to get MPI rank'
  endif
+  call write_int(6,mpi_rank,'MPI rank')

  call MPI_COMM_SIZE (MPI_COMM_WORLD, mpi_size, ierr)
  if (ierr /= 0) then
    print *,  'ierr = ', ierr
    stop 'Unable to get MPI size'
  endif
+  call write_int(6,mpi_size,'MPI size')

 IRP_ELSE
  mpi_rank = 0
--- a/scripts/compilation/qp_create_ninja.py
+++ b/scripts/compilation/qp_create_ninja.py
@ -25,6 +25,7 @@ except ImportError:
                                      "quantum_package.rc"))

    print "\n".join(["", "Error:", "source %s" % f, ""])
+    raise
    sys.exit(1)


@ -825,6 +826,7 @@ if __name__ == "__main__":
                arguments = pickle.load(handle)
        except IOError:
            print "You need to create first my friend"
+            raise
            sys.exit(1)

    elif arguments["create"]:
@ -927,6 +929,7 @@ if __name__ == "__main__":
                     "- Or install a module that needs {0} with a main "]

            print "\n".join(l_msg).format(module.rel)
+            raise
            sys.exit(1)

    # ~#~#~#~#~#~#~#~#~#~#~#~ #
--- a/src/Bitmask/bitmasks_module.f90
+++ b/src/Bitmask/bitmasks_module.f90
@ -2,7 +2,6 @@ module bitmasks
  integer, parameter             :: bit_kind_shift = 6   ! 5: 32 bits, 6: 64 bits
  integer, parameter             :: bit_kind_size = 64
  integer, parameter             :: bit_kind = 8
-  integer, parameter             :: mpi_bit_kind = 8
  integer, parameter             :: d_hole1 = 1
  integer, parameter             :: d_part1 = 2
  integer, parameter             :: d_hole2 = 3
--- a/src/Davidson/diagonalization_hs2.irp.f
+++ b/src/Davidson/diagonalization_hs2.irp.f
@ -132,7 +132,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
    + 4.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze)))/(1024.d0**3)
  call write_double(iunit, r1, 'Memory(Gb)')
  write(iunit,'(A)') ''
-  write_buffer = '===='
+  write_buffer = '====='
  do i=1,N_st
    write_buffer = trim(write_buffer)//' ================ =========== ==========='
  enddo
@ -142,7 +142,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
    write_buffer = trim(write_buffer)//'       Energy          S^2       Residual '
  enddo
  write(iunit,'(A)') write_buffer(1:6+41*N_states)
-  write_buffer = '===='
+  write_buffer = '====='
  do i=1,N_st
    write_buffer = trim(write_buffer)//' ================ =========== ==========='
  enddo
@ -426,7 +426,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
    energies(k) = lambda(k)
    s2_out(k) = s2(k)
  enddo
-  write_buffer = '===== '
+  write_buffer = '======'
  do i=1,N_st
    write_buffer = trim(write_buffer)//' ================ =========== ==========='
  enddo