TABLE OF CONTENTS
ABINIT/memorf [ Functions ]
NAME
memorf
FUNCTION
Estimation of the memory needed for a response-function job. According to the value of the option variable, might also try to allocate this amount of memory, and if it fails, might estimate the available memory.
COPYRIGHT
Copyright (C) 1998-2017 ABINIT group (XG) 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
cplex=1 or 2, indicate whether the den and pot functions are real or complex getcell=if non-zero, the values of acell and rprim are taken from the output of another dataset idtset=number of the current dataset intxc=control xc quadrature iout=unit number for output of formatted data. iprcel=govern the choice of preconditioner for the SCF cycle iscf=governs the choice of SCF algorithm, or non-SCF calculation. jdtset=index of the current dataset lmnmax=max. number of (l,m,n) components over all type of psps lnmax =max. number of (l,n) components over all type of psps mband =maximum number of bands mffmem =governs the number of FFT arrays which are fit in core memory mgfft =maximum single fft dimension mkmems=number of k points which can fit in memory; set to 0 if use disk the three values correspond to mkmem, mkqmem and mk1mem mpi_enreg=information about MPI parallelization mpssang is 1+maximum angular momentum for nonlocal pseudopotential mpssoang is 1+maximum (spin*angular momentum) for nonlocal pseudopotential mpw =maximum number of planewaves in basis sphere (large number) mqgrid=maximum dimension of grid of q values for psp representations natom =number of atoms in unit cell nband(nkpt*nsppol)=number of bands at each k point, for each polarization nfft =(effective) number of FFT grid points (for one processor) ngfft(18)=contain all needed information about 3D FFT, see ~abinit/doc/input_variables/vargs.htm#ngfft nkpt =number of k points nloalg(3)=governs the choice of the algorithm for non-local operator. nspden=number of spin-density components nspinor=number of spinorial components of the wavefunctions nsppol=number of channels for spin-polarization (1 or 2) nsym =number of symmetry elements in space group ntypat=number of types of atoms n1xccc=dimension of xccc1d ; 0 if no XC core correction is used occopt=option for occupation numbers. If 3<=occopt<=7, varying occupation optddk=1 if ddk is computed during run optphon=1 if phonons are computed during run option : if 0 , no test of available memory if 1 , the routine tries to allocate the estimated memory, for testing purposes, and if a failure occurs, the routine stops. if 2 , like 1, but before stopping, the routine will provide an estimation of the available memory. optstrs=1 if strain perturbation is computing during run prtvol=control print volume useylm=governs the way the nonlocal operator is to be applied: 1=using Ylm, 0=using Legendre polynomials use_gpu_cuda=1 if Cuda (GPU) is on xclevel= level of the XC functional
OUTPUT
(only writing)
NOTES
for the estimation, it is only taken into account those
arrays that have some probability of being larger than 1000*8 bytes :
- All the arrays that have large numbers as one of their dimensions
(mqgrid, mpw, nfft, ngfft(4)*ngfft(5)*ngfft(6),n1xccc
or a constant larger than 1000)
- All the arrays that have a product of two moderately large numbers
(potential size above 30 : mband, mgfft, mkmems, natom, nkpt, nsym,
or a constant larger than 30)
After this estimation, an amount of (176 + 55 + 6*natom) Kbytes is added
to take into account the static arrays declared
in rhohxc and daughter routines (at maximum 22*1000 dp numbers),
as well as other arrays like
character(len=500) :: message (present in about 100 routines), or the different
arrays allocated in move.f, brdmin.f, gstate.f (xf array) or pspini.f
In the case 3<=occopt<=7 this amount is increased by 760 Kbytes
to take into account the arrays smdfun, occfun, entfun, workfun and xgrid,
declared in getnel
The current version takes into account only :
1) and 2) the "main chain" in its two slightly different versions :
driver - respfn - dfpt_looppert - dfpt_scfcv - dfpt_vtorho - dfpt_vtowfk -
dfpt_cgwf - getghc - fourwf or (nonlop+opernl)
Also, it is assumed that the potentials are non-local, even if there
are local ! It would be necessary to update this routine
now that the beginning of psp files is read before
the present call (XG 980502)
Some BIG approximations, not present in the GS corresponding routine
have been done : nsym=nsym1, nkpt=nkpt_rbz, mpw=mpw1 ...
PARENTS
memory_eval
CHILDREN
memana,wrtout
SOURCE
111 #if defined HAVE_CONFIG_H 112 #include "config.h" 113 #endif 114 115 #include "abi_common.h" 116 117 subroutine memorf(cplex,n1xccc,getcell,idtset,intxc,iout,iprcel,& 118 & iscf,jdtset,lmnmax,lnmax,mband,mffmem,mgfft,& 119 & mkmems,mpi_enreg,mpsang,mpssoang,mpw,mqgrid,& 120 & natom,nband,nfft,ngfft,& 121 & nkpt,nloalg,nspden,nspinor,nsppol,nsym,ntypat,& 122 & occopt,optddk,optphon,option,optstrs,prtvol,useylm,use_gpu_cuda,xclevel) 123 124 use defs_basis 125 use defs_abitypes 126 use m_errors 127 use m_profiling_abi 128 129 !This section has been created automatically by the script Abilint (TD). 130 !Do not modify the following lines by hand. 131 #undef ABI_FUNC 132 #define ABI_FUNC 'memorf' 133 use interfaces_14_hidewrite 134 use interfaces_57_iovars, except_this_one => memorf 135 !End of the abilint section 136 137 implicit none 138 139 !Arguments ------------------------------------ 140 !scalars 141 integer,intent(in) :: cplex,getcell,idtset,intxc,iout,iprcel,iscf 142 integer,intent(in) :: jdtset,lmnmax,lnmax,mband,mffmem,mgfft,mpsang 143 integer,intent(in) :: mpssoang,mpw,mqgrid,n1xccc,natom,nfft,nkpt 144 integer,intent(in) :: nspden,nspinor,nsppol,nsym,ntypat,occopt 145 integer,intent(in) :: optddk,option,optphon,optstrs,prtvol,useylm 146 integer,intent(in) :: use_gpu_cuda,xclevel 147 type(MPI_type),intent(in) :: mpi_enreg 148 !arrays 149 integer,intent(in) :: mkmems(3),nband(nkpt*nsppol),ngfft(18) 150 integer,intent(in) :: nloalg(3) 151 152 !Local variables------------------------------- 153 !marrays= maximal number of arrays to be monitored (or group of arrays) 154 !cmpw(marrays)=count of blocks of size mpw bytes 155 !cfft(marrays)=number of blocks of size nfft bytes 156 !cadd(marrays)=additional storage needed (in bytes) 157 !dttyp(marrays)=datatype of the array : 4 for integers, 8 for real(dp) 158 !nchain= number of different chains of routines 159 !chain(marrays,nchain)=different chains of routines 160 !scalars 161 integer,parameter :: marrays=150,nchain=2 162 integer :: fftalgb,matblk,maxmkmem,mincat,mk1mem,mkmem,mkqmem,mu,n_fftgr 163 integer :: narr_fourdp,ngrad,nprocwf 164 integer :: my_natom 165 real(dp) :: mbcg,mbdiskpd,mbdiskwf,mbf_fftgr,mbgylm 166 character(len=500) :: message 167 character(len=1) :: firstchar 168 !arrays 169 integer :: dttyp(marrays) 170 real(dp) :: cadd(marrays),cfft(marrays),cmpw(marrays) 171 real(dp),allocatable :: cfft_dum(:) 172 logical :: chain(marrays,nchain) 173 174 ! ************************************************************************** 175 176 if(option<0 .or. option>2)then 177 write(message, '(a,i0,a)')'option= ',option,' while the only allowed values are 0, 1, or 2.' 178 MSG_BUG(message) 179 end if 180 181 firstchar=' ';if (use_gpu_cuda==1) firstchar='_' 182 cmpw(:)=zero ; cfft(:)=zero ; cadd(:)=zero 183 dttyp(:)=0 184 185 call wrtout(std_out,' memorf : analysis of memory needs ','COLL') 186 187 if(jdtset>=100)then 188 write(message,'(80a,a,a,i5,a)')('=',mu=1,80),ch10,& 189 & ' Values of the parameters that define the memory need for DATASET',jdtset,& 190 & ' (RF).' 191 else if(jdtset/=0)then 192 write(message,'(80a,a,a,i3,a)')('=',mu=1,80),ch10,& 193 & ' Values of the parameters that define the memory need for DATASET',jdtset,& 194 & ' (RF).' 195 else 196 write(message,'(80a,a,a,a)')('=',mu=1,80),ch10,& 197 & ' Values of the parameters that define the memory need of the present run',& 198 & ' (RF).' 199 end if 200 call wrtout(iout,message,'COLL') 201 call wrtout(std_out,message,'COLL') 202 203 mkmem=mkmems(1) 204 mkqmem=mkmems(2) 205 mk1mem=mkmems(3) 206 my_natom=natom;if (mpi_enreg%nproc_atom>1) my_natom=mpi_enreg%my_natom 207 208 write(message,'( 4(a,i8),a,4(a,i8) )' ) & 209 & ' intxc =',intxc ,' iscf =',iscf,& 210 & ' lmnmax =',lmnmax ,' lnmax =',lnmax,ch10,& 211 & ' mgfft =',mgfft,' mpssoang =',mpssoang,& 212 & ' mqgrid =',mqgrid,' natom =',natom 213 call wrtout(iout,message,'COLL') 214 call wrtout(std_out,message,'COLL') 215 216 write(message,'( 4(a,i8),a,4(a,i8),a,4(a,i8) )' ) & 217 & ' nloc_mem =',nloalg(2)*(nloalg(3)+1),' nspden =',nspden ,& 218 & ' nspinor =',nspinor,' nsppol =',nsppol ,ch10,& 219 & ' nsym =',nsym,' n1xccc =',n1xccc ,& 220 & ' ntypat =',ntypat,' occopt =',occopt ,ch10,& 221 & ' xclevel =',xclevel 222 call wrtout(iout,message,'COLL') 223 call wrtout(std_out,message,'COLL') 224 225 write(message,'(4(3(a,i12),a))') & 226 & '- mband =',mband ,' mffmem =',mffmem,& 227 & ' mkmem =',mkmem ,ch10,& 228 & '- mkqmem =',mkqmem ,' mk1mem =',mk1mem,& 229 & ' mpw =',mpw ,ch10,& 230 & ' nfft =',nfft ,' nkpt =',nkpt 231 call wrtout(iout,message,'COLL') 232 call wrtout(std_out,message,'COLL') 233 234 if (my_natom/=natom)then 235 write(message,'(a,i10)') 'Pmy_natom=',my_natom 236 call wrtout(iout,message,'COLL') 237 call wrtout(std_out,message,'COLL') 238 end if 239 240 write(message,'(80a)') ('=',mu=1,80) 241 call wrtout(iout,message,'COLL') 242 call wrtout(std_out,message,'COLL') 243 244 if(getcell>0 .or. (getcell<0 .and. idtset+getcell>0) )then 245 write(message,'(a,a,a,a,a,a,i3,a,i3,a,a,a,a,a,a)' )ch10,& 246 & ' memorf : COMMENT -',ch10,& 247 & ' The determination of memory needs at this stage is meaningless,',ch10,& 248 & ' since getcell = ',getcell,' is non-zero, while idtset=',idtset,'.',ch10,& 249 & ' The following numbers are obtained by supposing that acell and rprim',ch10,& 250 & ' are NOT taken from a previous dataset. You cannot rely on them.',ch10 251 call wrtout(iout,message,'COLL') 252 call wrtout(std_out,message,'COLL') 253 end if 254 255 n_fftgr=1 256 if(iscf==1) n_fftgr=5 257 if(iscf==2.or.iscf==3) n_fftgr=4 258 if(iscf==5.or.iscf==6) n_fftgr=10 259 260 !work1 and work2 in fourdp : take into account approximately fftalgb 261 fftalgb=mod(ngfft(7),100)/10 262 if(fftalgb==0)narr_fourdp=2*2 263 if(fftalgb==1)narr_fourdp=2 264 265 ngrad=1 266 if(xclevel==2)ngrad=2 267 268 !(0) in main, driver, and respfn ------------------- 269 !indsym (respfn) 270 cadd(1)=4*nsym*natom ; dttyp(1)=4 271 !rhor,rhog (respfn) 272 cfft(2)=nspden+2 ; dttyp(2)=8 273 !occ (driver), doccde (respfn) 274 cadd(3)=2*mband*nkpt*nsppol ; dttyp(3)=8 275 !qgrid,vlspl,ffspl (driver) 276 cadd(4)=mqgrid*(1+2*ntypat*(1+lnmax)) & 277 & ; dttyp(4)=8 278 !xccc1d (driver) 279 cadd(5)=n1xccc*6*ntypat ; dttyp(5)=8 280 !vtrial (respfn) 281 cfft(6)=nspden ; dttyp(6)=8 282 !kxc (respfn) 283 cfft(7)=2*nspden-1 ; dttyp(7)=8 284 285 !(1-2) in dfpt_looppert -------------------------------------- 286 !ph1d 287 cadd(11)=2*3*(2*mgfft+1)*natom ; dttyp(11)=8 288 !vpsp1 289 cfft(12)=cplex ; dttyp(12)=8 290 !indsy1 assume that nsym=nsym1 291 cadd(13)=4*nsym*natom ; dttyp(13)=4 292 !irrzonr1 and phnons1 assume that nsym=nsym1 293 if(nsym/=1)then 294 cfft(14)=(2+(nspden/4))*((nspden/nsppol)-3*nspden/3) ; dttyp(14)=4 295 cfft(15)=2*((nspden/nsppol)-3*nspden/3) ; dttyp(15)=8 296 end if 297 !doccde_rbz, eigen0, eigenq, occ_rbz, docckqde, occkq, resid 298 !assume than nkpt=nkpt_rbz 299 cadd(16)=7*mband*nkpt*nsppol ; dttyp(16)=8 300 !kg 301 cmpw(18)=3*mkmem ; dttyp(18)=4 302 !cg 303 cmpw(19)=2*nspinor*mband*mkmem*nsppol ; dttyp(19)=8 304 !kg1 305 cmpw(21)=3*mk1mem ; dttyp(21)=4 306 !cgq 307 cmpw(22)=2*nspinor*mband*mkqmem*nsppol ; dttyp(22)=8 308 !cg1 309 cmpw(23)=2*nspinor*mband*mk1mem*nsppol ; dttyp(23)=8 310 !rhor1,rhog1 311 cfft(24)=cplex*nspden+2 ; dttyp(24)=8 312 !eigen1 313 !assume than nkpt=nkpt_rbz 314 cadd(25)=2*mband*mband*nkpt*nsppol ; dttyp(25)=8 315 !ylm 316 cmpw(26)=mkmem*mpsang*mpsang*useylm ; dttyp(26)=8 317 318 !(3) in dfpt_scfcv -------------------------------------- 319 320 !vhartr1,vtrial1,vxc 321 cfft(31)=cplex+cplex*nspden+nspden ; dttyp(31)=8 322 if(iscf>0)then 323 ! f_fftgr 324 cfft(32)=cplex*nspden*n_fftgr*mffmem ; dttyp(32)=8 325 end if 326 327 !(4) in dfpt_vtorho---------------------------------------- 328 329 !proc_distrb 330 cadd(41)=nkpt*mband*nsppol ; dttyp(41)=4 331 !kg_k,kg1_k 332 cmpw(42)=6 ; dttyp(42)=4 333 !rhoaug1, vlocal, vlocal1 334 cfft(43)=2*cplex+1 ; dttyp(43)=8 335 cadd(43)=(2*cplex+1)*(ngfft(4)*ngfft(5)*ngfft(6)-nfft) 336 337 if(mkqmem==0)then 338 ! cgq_disk 339 cmpw(45)=2*nspinor*mband ; dttyp(45)=8 340 end if 341 !doccde_k,doccde_kq,eig0_k, ..., eig1_k, rocceig 342 cadd(47)=(14+3*mband)*mband ; dttyp(47)=8 343 !ylm_k,ylm1_k 344 cmpw(49)=2*mpsang*mpsang*useylm ; dttyp(49)=8 345 346 !(5) in dfpt_vtowfk -------------------------------------- 347 348 !dkinpw,kinpw1 349 cmpw(51)=2 ; dttyp(51)=8 350 !ffnlk,ffnl1,ffnlkq 351 cmpw(52)=2*(ntypat+2)*lmnmax ; dttyp(52)=8 352 !ghc,gvnlc,gvnl1 353 cmpw(53)=6*nspinor ; dttyp(53)=8 354 !ph3d 355 matblk=NLO_MINCAT 356 if(nloalg(2)<=0)matblk=natom 357 cmpw(54)=2*matblk ; dttyp(54)=8 358 !wfraug,wfraug1,rhoaug 359 cfft(55)=5 ; dttyp(55)=8 360 cadd(55)=5*(ngfft(4)*ngfft(5)*ngfft(6)-nfft) 361 !cwavef,cwave0,cwave1 362 cmpw(56)=6*nspinor ; dttyp(56)=8 363 364 !(6) in dfpt_cgwf ---------------------------------------- 365 366 !gh1, gh_direc, gvnl_direc, conjgr, direc, vresid, cwaveq 367 cmpw(61)=14*nspinor ; dttyp(61)=8 368 369 !(9a) in getghc and fourwf---------------------------- 370 371 !work (in getghc) 372 cfft(91)=2 ; dttyp(91)=8 373 cadd(92)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft) 374 !work1 (in fourwf) 375 cfft(92)=2 ; dttyp(92)=8 376 cadd(92)=2*(ngfft(4)*ngfft(5)*ngfft(6)-nfft) 377 378 !(9b) in getghc, nonlop and opernl-------------------- 379 mincat=min(NLO_MINCAT,natom-ntypat+1) 380 if (useylm==0) then ! ===== nonlop_pl 381 ! gxa (in nonlop) 382 cadd(94)=2*20*mincat*2 ; dttyp(94)=8 383 ! dgxdt (in nonlop) 384 cadd(95)=2*3*20*mincat*2 ; dttyp(95)=8 385 ! dgxds (in nonlop) 386 cadd(96)=2*56*mincat*2 ; dttyp(96)=8 387 ! teffv (in opernl4 - no distinction is made for opernl, opernl2 or opernl3) 388 ! kpgx, ffkg 389 ! here, evaluate an upper value, with nproj=2, p,d and f orbitals, but not 390 ! considering the stress, since it will be called outside of the main chain 391 cadd(97)=NLO_MBLKPW*40 ; dttyp(97)=8 392 ! kpg if nloalg(3)=1 393 cadd(98)=3*mpw*nloalg(3) ; dttyp(98)=8 394 else ! ===== nonlop_ylm 395 ! gx + gxfac 396 cadd(94)=2* 2*mpw*lmnmax*mincat ; dttyp(94)=8 397 ! dgxdt + dgxdtfac + d2gxdt 398 if (optddk>0.and.optphon==0.and.optstrs==0) cadd(95)=2*2*mpw*lmnmax*mincat 399 if (optphon>0) cadd(95)=12*2*mpw*lmnmax*mincat 400 if (optstrs>0) cadd(95)=72*2*mpw*lmnmax*mincat 401 dttyp(95)=8 402 ! kpg 403 cadd(96)=2*3*mpw ; dttyp(96)=8 404 if (optphon>0) cadd(96)=cadd(96)+2*6*mpw 405 ! miscelaneous: indlmn_typ, ffnl_typ 406 cadd(97)=lmnmax*(6+mpw*(2+optstrs)); dttyp(97)=8 407 ! opernla_ylm: scalar,scali,scalarr,scalari 408 cadd(98)=2*mpw+2*mpw 409 if (optddk>0.and.optstrs==0) cadd(98)=cadd(98)+2*mpw 410 if (optstrs>0) cadd(98)=cadd(98)+9*2*mpw 411 dttyp(98)=8 412 end if 413 414 !-------------------------------------------------------------------------- 415 416 chain(:,:)=.true. 417 418 !Define the main chain version a (fourwf) 419 chain(93:100,1)=.false. 420 421 !Define the main chain version b (nonlop+opernl) 422 chain(91:92,2)=.false. 423 424 !The memory needed for each chain has been computed 425 !------------------------------------------------------------------------- 426 !Still need some auxiliary data : estimate the disk space 427 !or the maximum segment size. 428 429 !XG030513 : MPIWF need to multiply mbdiskwf by the number of processors 430 !in the WF group. For the time being, nprocwf=1 431 nprocwf=mpi_enreg%nproc_fft 432 433 mbdiskwf=(8*2*mpw*nprocwf*sum(nband(1:nkpt*nsppol)))/1024._dp**2 + 0.002_dp 434 mbdiskpd=(8*nfft*nsppol)/1024._dp**2 + 0.002_dp 435 436 !Determine the largest array out of cg,cg1,cgq, cg_disk or f_fftgr (f_fftgr_disk) 437 if(mkmem==0 .and. mk1mem==0 .and. mkqmem==0)then 438 mbcg=(8*2*mpw*nspinor*mband)/1024._dp**2 + 0.002_dp 439 else 440 maxmkmem=maxval(mkmems(:)) 441 mbcg=(8*2*mpw*nspinor*mband*maxmkmem*nsppol)/1024._dp**2 + 0.002_dp 442 end if 443 if(mffmem==0)then 444 mbf_fftgr=(8*cplex*nfft*n_fftgr)/1024._dp**2 + 0.002_dp 445 else 446 mbf_fftgr=(8*cplex*nfft*n_fftgr*nspden*mffmem)/1024._dp**2 + 0.002_dp 447 end if 448 449 !--------------------------------------------------------------------- 450 !Now, analyze the data 451 452 !DEBUG 453 !write(std_out,*)' memorf : nchain=',nchain 454 !ENDDEBUG 455 456 ABI_ALLOCATE(cfft_dum,(marrays)) 457 cfft_dum=zero 458 mbgylm=zero 459 call memana(cadd,cfft,cfft_dum,chain,cmpw,dttyp,iout,iprcel,iscf,& 460 & marrays,mbcg,mbdiskpd,mbdiskwf,mbf_fftgr,mbgylm,mffmem,& 461 & mpw,natom,nchain,nfft,nfft,occopt,option,prtvol) 462 ABI_DEALLOCATE(cfft_dum) 463 464 end subroutine memorf