TABLE OF CONTENTS
- ABINIT/m_paral_atom
- m_paral_atom/free_my_atmtab
- m_paral_atom/get_atm_proc
- m_paral_atom/get_my_atmtab
- m_paral_atom/get_my_natom
- m_paral_atom/get_proc_atmtab
ABINIT/m_paral_atom [ Modules ]
NAME
m_paral_atom
FUNCTION
This module provides routines and methods used to manage the parallelisation/distribution of PAW data over atomic sites
COPYRIGHT
Copyright (C) 2012-2018 ABINIT group (MT, MD) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt.
NOTES
FOR DEVELOPPERS: in order to preserve the portability of libPAW library, please consult ~abinit/src/??_libpaw/libpaw-coding-rules.txt
SOURCE
23 #include "libpaw.h" 24 25 MODULE m_paral_atom 26 27 USE_DEFS 28 USE_MSG_HANDLING 29 USE_MPI_WRAPPERS 30 USE_MEMORY_PROFILING 31 32 implicit none 33 34 private 35 36 !public procedures. 37 public :: get_my_natom 38 public :: get_my_atmtab 39 public :: free_my_atmtab 40 public :: get_proc_atmtab 41 public :: get_atm_proc
m_paral_atom/free_my_atmtab [ Functions ]
[ Top ] [ m_paral_atom ] [ Functions ]
NAME
free_my_atmtab
FUNCTION
Cleanly deallocate a table of atom indexes (my_atmtab)
INPUTS
OUTPUT
SIDE EFFECTS
my_atmtab_allocated=true if my_atmtab is allocated
my_atmtab(:)=indexes of atoms treated by current process
nothing is done if my_atmtab(:) is already associated to a target
PARENTS
calc_efg,calc_fc,denfgr,dfpt_ewald,elt_ewald,eltxccore,initrhoij m_hamiltonian,m_paw_an,m_paw_ij,m_paw_pwaves_lmn,m_pawdij,m_pawfgrtab m_pawrhoij,make_efg_onsite,make_fc_paw,newfermie1,nhatgrid,outscfcv paw_mknewh0,pawaccrhoij,pawdenpot,pawdfptenergy,pawgrnl,pawmkaewf pawmknhat,pawmknhat_psipsi,pawnhatfr,pawprt,pawsushat,pawuj_red setnoccmmp,setrhoijpbe0
CHILDREN
SOURCE
248 subroutine free_my_atmtab(my_atmtab,my_atmtab_allocated) 249 250 251 !This section has been created automatically by the script Abilint (TD). 252 !Do not modify the following lines by hand. 253 #undef ABI_FUNC 254 #define ABI_FUNC 'free_my_atmtab' 255 !End of the abilint section 256 257 implicit none 258 259 !Arguments --------------------------------------------- 260 !scalars 261 logical,intent(inout) :: my_atmtab_allocated 262 !arrays 263 integer,pointer :: my_atmtab(:) 264 !Local variables --------------------------------------- 265 !scalars 266 !arrays 267 268 ! ************************************************************************* 269 270 if (my_atmtab_allocated) then 271 LIBPAW_POINTER_DEALLOCATE(my_atmtab) 272 nullify(my_atmtab) 273 my_atmtab_allocated=.false. 274 end if 275 276 end subroutine free_my_atmtab
m_paral_atom/get_atm_proc [ Functions ]
[ Top ] [ m_paral_atom ] [ Functions ]
NAME
get_atm_proc
FUNCTION
Given a list of atoms and a MPI communicator size, return a table containing the corresponding processor indexes.
COPYRIGHT
Copyright (C) 2012-2018 ABINIT group (MD) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt.
INPUTS
atom_list(:)= index of atoms nproc=size of communicator over atoms natom=total number of atoms
OUTPUT
proc_list(:) = index of procs
NOTES
The atoms are distributed contigously by egal part; the rest is distributed on all the procs (see get_my_atmtab). In case of modification of the distribution of atom over proc, this routine must be modified accordingly.
PARENTS
m_paral_pert
CHILDREN
SOURCE
399 subroutine get_atm_proc(atom_list,natom,nproc,proc_list) 400 401 !Arguments --------------------------------------------- 402 !scalars 403 404 !This section has been created automatically by the script Abilint (TD). 405 !Do not modify the following lines by hand. 406 #undef ABI_FUNC 407 #define ABI_FUNC 'get_atm_proc' 408 !End of the abilint section 409 410 integer, intent(in) :: natom,nproc 411 !arrays 412 integer, intent(in) :: atom_list(:) 413 integer, intent(out) :: proc_list(:) 414 415 !Local variables --------------------------------------- 416 !scalars 417 integer :: nb_atom,dn,dn1,iatom,natomlim,iatm,jproclim,nmod 418 !arrays 419 420 ! ************************************************************************* 421 422 nmod=mod(natom,nproc);nb_atom=size(atom_list) 423 424 if (nmod==0) then 425 dn=natom/nproc 426 do iatm =1, nb_atom 427 iatom=atom_list(iatm) 428 proc_list(iatm)=(iatom-1)/dn 429 end do 430 else 431 dn=natom/nproc 432 dn1=natom/nproc + 1 433 ! Under (jproclim+1), 1 atome by proc is added 434 ! The rest nmod is distributed among jproclim+1 first procs 435 jproclim=nmod -1 436 natomlim=dn1*(jproclim+1) 437 do iatm=1,nb_atom 438 iatom=atom_list(iatm) 439 if (iatom<=natomlim) then 440 proc_list(iatm)=(iatom -1 )/dn1 441 else 442 proc_list(iatm)=jproclim + 1 + (iatom - 1 -(natomlim))/dn 443 end if 444 enddo 445 end if 446 447 end subroutine get_atm_proc
m_paral_atom/get_my_atmtab [ Functions ]
[ Top ] [ m_paral_atom ] [ Functions ]
NAME
get_my_atmtab
FUNCTION
Given the total number of atoms and a MPI communicator return a table containing the indexes of atoms treated by current processor.
INPUTS
comm_atom=communicator over atoms
my_natom_ref= --optional-- a reference value for the local number of atoms
(just for checking purposes)
natom=total number of atoms
OUTPUT
SIDE EFFECTS
my_atmtab(:)=indexes of atoms treated by current process
nothing is done if my_atmtab(:) is already associated to a target
my_atmtab_allocated=true if my_atmtab is allocated
paral_atom=flag controlling parallelism over atoms
PARENTS
calc_efg,calc_fc,denfgr,dfpt_accrho,dfpt_ewald,elt_ewald,eltxccore initmpi_atom,initrhoij,m_hamiltonian,m_paw_an,m_paw_ij,m_paw_pwaves_lmn m_pawdij,m_pawfgrtab,m_pawrhoij,make_efg_onsite,make_fc_paw,newfermie1 nhatgrid,outscfcv,paw_mknewh0,pawaccrhoij,pawdenpot,pawdfptenergy pawgrnl,pawmkaewf,pawmknhat,pawmknhat_psipsi,pawnhatfr,pawprt,pawsushat pawuj_red,setnoccmmp,setrhoijpbe0
CHILDREN
SOURCE
143 subroutine get_my_atmtab(comm_atom,my_atmtab,my_atmtab_allocated,paral_atom,natom,& 144 & my_natom_ref) ! optional argument 145 146 147 !This section has been created automatically by the script Abilint (TD). 148 !Do not modify the following lines by hand. 149 #undef ABI_FUNC 150 #define ABI_FUNC 'get_my_atmtab' 151 !End of the abilint section 152 153 implicit none 154 155 !Arguments --------------------------------------------- 156 !scalars 157 integer,intent(in) :: comm_atom,natom 158 integer,intent(in),optional :: my_natom_ref 159 logical,intent(inout) :: my_atmtab_allocated,paral_atom 160 !arrays 161 integer,pointer :: my_atmtab(:) 162 !Local variables --------------------------------------- 163 !scalars 164 integer :: iatom,me,my_natom,natom_bef,nmod,nproc 165 character(len=500) :: msg 166 !arrays 167 168 ! ************************************************************************* 169 170 my_atmtab_allocated=.false. 171 if (.not.paral_atom) return 172 173 if (comm_atom==xmpi_comm_self.or.comm_atom==xmpi_comm_null) paral_atom=.false. 174 if (paral_atom) then 175 nproc=xmpi_comm_size(comm_atom) 176 paral_atom=(nproc>1) 177 if (paral_atom) then 178 if (.not.associated(my_atmtab)) then 179 ! Get local number of atoms 180 me=xmpi_comm_rank(comm_atom) 181 my_natom=natom/nproc 182 if (me<=(mod(natom,nproc)-1)) my_natom=natom/nproc + 1 183 ! Get table of atoms 184 if (my_natom>0) then 185 LIBPAW_POINTER_ALLOCATE(my_atmtab,(my_natom)) 186 my_atmtab_allocated=.true. 187 if (my_natom==natom) then 188 my_atmtab(1:my_natom)=(/(iatom,iatom=1,natom)/) 189 else 190 ! The atoms are distributed contigously by egal part 191 ! (the rest is distributed on all the procs) 192 nmod=mod(natom,nproc) 193 if (me<=(nmod-1)) then 194 natom_bef=me*(natom/nproc)+me 195 else 196 natom_bef=me*(natom/nproc)+nmod 197 endif 198 do iatom=1,my_natom 199 my_atmtab(iatom)=iatom+natom_bef 200 enddo 201 end if 202 end if 203 else 204 my_natom=size(my_atmtab) 205 end if 206 if (present(my_natom_ref).and.(my_natom>0)) then 207 if (my_natom_ref/=size(my_atmtab)) then 208 msg='my_atmtab should have a size equal to my_natom !' 209 MSG_BUG(msg) 210 end if 211 end if 212 end if 213 endif 214 215 end subroutine get_my_atmtab
m_paral_atom/get_my_natom [ Functions ]
[ Top ] [ m_paral_atom ] [ Functions ]
NAME
get_my_natom
FUNCTION
Given the total number of atoms, return the number of atoms treated by current process
INPUTS
comm_atom=communicator over atoms natom=total number of atoms
OUTPUT
my_natom=number of atoms treated by current process
PARENTS
initmpi_atom,m_paw_an,m_paw_ij,m_pawfgrtab,m_pawrhoij
CHILDREN
SOURCE
71 subroutine get_my_natom(comm_atom,my_natom,natom) 72 73 74 !This section has been created automatically by the script Abilint (TD). 75 !Do not modify the following lines by hand. 76 #undef ABI_FUNC 77 #define ABI_FUNC 'get_my_natom' 78 !End of the abilint section 79 80 implicit none 81 82 !Arguments --------------------------------------------- 83 !scalars 84 integer,intent(in) :: comm_atom,natom 85 integer,intent(out) :: my_natom 86 !arrays 87 88 !Local variables --------------------------------------- 89 !scalars 90 integer :: me,nproc 91 !arrays 92 93 ! ************************************************************************* 94 95 my_natom=natom 96 if (comm_atom/=xmpi_comm_self.and.comm_atom/=xmpi_comm_null) then 97 nproc=xmpi_comm_size(comm_atom) 98 me=xmpi_comm_rank(comm_atom) 99 my_natom=natom/nproc 100 if (me<=(mod(natom,nproc)-1)) my_natom=natom/nproc + 1 101 endif 102 103 end subroutine get_my_natom
m_paral_atom/get_proc_atmtab [ Functions ]
[ Top ] [ m_paral_atom ] [ Functions ]
NAME
get_proc_atmtab
FUNCTION
Given the total number of atoms and the size of a communicator, return a table containing the indexes of atoms treated by a processor (with index iproc)
INPUTS
comm_atom_size= size of communicator (over atoms) iproc= rank of the processor natom= total number of atoms
OUTPUT
atmtab(natom_out)= indexes of atoms treated by process iproc natom_out= number of atoms treated by process iproc
NOTES
In case of modification of the distribution of atom over proc, get_atmtab must be modified accordingly
PARENTS
CHILDREN
SOURCE
308 subroutine get_proc_atmtab(iproc,atmtab,natom_out,natom,comm_atom_size) 309 310 311 !This section has been created automatically by the script Abilint (TD). 312 !Do not modify the following lines by hand. 313 #undef ABI_FUNC 314 #define ABI_FUNC 'get_proc_atmtab' 315 !End of the abilint section 316 317 implicit none 318 319 !Arguments --------------------------------------------- 320 !scalars 321 integer, intent(in) :: comm_atom_size,iproc,natom 322 !arrays 323 integer,intent(out) :: natom_out 324 integer,allocatable, intent(out):: atmtab(:) 325 326 !Local variables --------------------------------------- 327 !scalars 328 integer :: iatom,natom_bef,nmod,nproc 329 !arrays 330 331 ! ************************************************************************* 332 333 nproc=comm_atom_size 334 335 natom_out=natom/nproc ; if (iproc<=(mod(natom,nproc)-1)) natom_out=natom/nproc+1 336 337 ! Get table of atoms 338 if (natom_out>0) then 339 LIBPAW_ALLOCATE(atmtab,(natom_out)) 340 ! The atoms are distributed contigously by egal part 341 ! The rest is distributed on all the procs 342 ! (see get_my_atmtab) 343 nmod=mod(natom,nproc) 344 if (iproc<=(nmod-1)) then 345 natom_bef=iproc*(natom/nproc)+iproc 346 else 347 natom_bef=iproc*(natom/nproc)+nmod 348 end if 349 do iatom=1,natom_out 350 atmtab(iatom)=iatom+natom_bef 351 end do 352 353 else 354 natom_out=0 355 LIBPAW_ALLOCATE(atmtab,(0)) 356 end if 357 358 end subroutine get_proc_atmtab