LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 10:05:57 +01:00
Code Issues Releases Wiki Activity

MPI broadcast works

Browse Source
This commit is contained in:
Anthony Scemama 2017-11-23 12:17:47 +01:00
parent 5469ba87ea
commit e111130454
8 changed files with 67 additions and 42 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
config/ifort_mpi.cfg
View File

@ -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
@ -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

3
configure vendored
View File

@ -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:

61
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -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 *, ''

4
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
View File

@ -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

22
plugins/MPI/mpi.irp.f
View File

@ -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

3
scripts/compilation/qp_create_ninja.py
View File

@ -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)
# ~#~#~#~#~#~#~#~#~#~#~#~ #

1
src/Bitmask/bitmasks_module.f90
View File

@ -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

6
src/Davidson/diagonalization_hs2.irp.f
View File

@ -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