TABLE OF CONTENTS
ABINIT/timana [ Functions ]
NAME
timana
FUNCTION
Analyse the timing, and print in unit ab_out. Some discussion of the number of calls to different routines is also provided, as comments, at the end of the routine, as well as, in the single dataset mode (ndtset<2), a detailed analysis of the time-consuming routines.
COPYRIGHT
Copyright (C) 1998-2018 ABINIT group (XG, GMR) 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
mpi_enreg=information about MPI parallelization
natom=number of atoms in cell.
nband(nkpt*nsppol)=number of bands at each k point, for each polarization
ndtset=number of datasets
nfft=(effective) number of FFT grid points (for this processor)
nkpt=number of k points
npwtot(nkpt)=number of planewaves in basis at this k point
nsppol=1 for unpolarized, 2 for spin-polarized
timopt= if >0, write short analysis, if <0, write full analysis
if timopt>=2, or timopt==-2 do not time the timer
OUTPUT
(only writing)
NOTES
*) One can suppress the cpu timer call in timein.f, if line 315 of the present routine is uncommented. *) The number of fourwf and nonlop calls can be computed as follows, in the groud-state case, with no reading of wavefunctions (irdwfk==0 and the like), and iscf>0 : 1) For fourwf.f In each cgwf call, there will be 1 call (isign=+1 and -1) for the first gradient calculation, and iline calls for the line minimizations, minus the number of ffts skipped because some wfs are sufficiently converged (there is a counter for that, see the log file) There are nband*nkpt*(nstep+2) calls to cgwf presently, where the (nstep+2) comes from the number of the presence of 2 nonscf loops in the first 2 steps. Thus, the number of fourwf calls in cgwf is nband*nkpt*(nstep+2)*(1+iline) - nskip_fourwf_in_cgwf To compute the density (either in vtowfk or in vtorho - by a mkrho call - ) at each step, there will be nband*nkpt one-way calls, minus the number of bands skipped because the occupation number is too small (smaller than 1.0d-14). There is another counter for that. Thus, the number of fourwf calls for the density is nband*nkpt*nstep - nskip_fourwf_for_density For example, for Si with nline=3, nkpt=2, nband=4, nstep=10, and supposing no fourwf calls are skipped, there will be at most 4*2*12=96 calls to cgwf, with 4 two-way fft, that is 384 two-way ffts, and 4*2*10=80 one-way ffts to make the density. Altogether 464-nskip one-way ffts at most. 2) For nonlop.f Presently, there are three different types of call to nonlop : for energy and gradient wrt wavefunctions (choice=1), for forces (choice=2), and for stresses (choice=3). In each cgwf call, there will be one nonlop call for two fourwf calls (independently of the number of skipped fourwf calls, since nonlop is also skipped then). These are the only calls with choice=1. Thus the number will be nband*nkpt*(nstep+2)*(1+iline) - nskip_fourwf_in_cgwf The number of choice=2 nonlop calls is equal to the number of fourwf calls to make the density, that is nband*nkpt*nstep - nskip_fourwf_for_density The number of choice=8 calls is equal to the number of occupied bands at the end of the calculation : nband(occupied)*nkpt The number of bands skipped then is not counted. NOTE : the number of fourwf calls is equal to the # of nonlop (choice=1) calls + the # of nonlop (choice=2) calls
PARENTS
abinit
CHILDREN
timab,time_accu,wrtout,xmpi_sum
SOURCE
101 #if defined HAVE_CONFIG_H 102 #include "config.h" 103 #endif 104 105 #include "abi_common.h" 106 107 subroutine timana(mpi_enreg,natom,nband,ndtset,nfft,nkpt,npwtot,nsppol,timopt) 108 109 use defs_basis 110 use defs_abitypes 111 use m_xmpi 112 use m_profiling_abi 113 use m_xomp 114 115 use defs_time, only : mtim 116 117 !This section has been created automatically by the script Abilint (TD). 118 !Do not modify the following lines by hand. 119 #undef ABI_FUNC 120 #define ABI_FUNC 'timana' 121 use interfaces_14_hidewrite 122 use interfaces_18_timing 123 !End of the abilint section 124 125 implicit none 126 127 !Arguments ------------------------------------ 128 !scalars 129 integer,intent(in) :: natom,ndtset,nfft,nkpt,nsppol,timopt 130 type(MPI_type),intent(in) :: mpi_enreg 131 !arrays 132 integer,intent(in) :: nband(nkpt*nsppol),npwtot(nkpt) 133 134 !Local variables------------------------------- 135 !scalars 136 integer :: aslot,bslot,cslot,flag_count,flag_write,ierr,ii,ikpt,ipart 137 integer :: ilist,isort,islot,isppol,itim,itimab,ltimab,maxii,me 138 integer :: npart,nlist,nothers,nproc,nthreads,return_ncount 139 integer(i8b) :: npwmean,npwnbdmean 140 integer :: spaceworld,temp_list,totcount,tslot,utimab,ount 141 real(dp) :: cpunm,lflops,other_cpu,other_wal,percent_limit,subcpu,subwal,timab_cpu,timab_wall,wallnm 142 character(len=500) :: message 143 !arrays 144 integer(i8b) :: basic(mtim),ndata(mtim),tslots(mtim) 145 integer :: ncount(mtim) 146 integer,allocatable :: list(:) 147 real(dp) :: ftimes(2,mtim),ftsec(2),mflops(mtim),nflops(mtim),times(2,mtim),tsec(2),my_tsec(2) 148 character(len=32) :: names(-1:mtim),entry_name 149 character(len=*),parameter :: format01040 ="('- ',a24,f12.3,f6.1,f11.3,f6.1,i15,16x,f7.2,1x,f10.2)" 150 character(len=*),parameter :: format01041 ="('- ',a24,f12.3,f6.1,f11.3,f6.1,i15,3x,g12.3,1x,f7.2,1x,f10.2)" 151 character(len=*),parameter :: format01042 ="('- ',a24,f12.3,f6.1,f11.3,g12.3,i15)" 152 character(len=*),parameter :: format01045 ="('-',i3,a19,f15.3,f6.1,f11.3,f6.1)" 153 !character(len=*),parameter :: format01200 ="('- subtotal ',f15.3,f6.1,f11.3,f6.1)" 154 155 ! ************************************************************************* 156 157 01200 format('- subtotal ',f15.3,f6.1,f11.3,f6.1,31x,f7.2,1x,f10.2) 158 01201 format(/,'- subtotal ',f15.3,f6.1,f11.3,f6.1,31x,f7.2,1x,f10.2) 159 160 ount = ab_out 161 162 call timab(49,1,tsec) 163 164 !The means are computed as integers, for later compatibility 165 npwmean=0; npwnbdmean=0 166 do isppol=1,nsppol 167 do ikpt=1,nkpt 168 npwmean=npwmean+npwtot(ikpt) 169 npwnbdmean=npwnbdmean+npwtot(ikpt)*nband(ikpt+(isppol-1)*nkpt) 170 end do 171 end do 172 173 !initialize ftime, valgrind complains on line 832 = sum up of all Gflops 174 ftimes=zero 175 176 npwmean=dble(npwmean)/dble(nkpt*nsppol) 177 npwnbdmean=dble(npwnbdmean)/dble(nkpt*nsppol) 178 179 !List of timed subroutines, eventual initialisation of the number of data, and declaration of a slot as being "basic" 180 !Channels 1 to 299 are for optdriver=0 (GS), 1 (RF) and 2 (Suscep), at random 181 !Channels 300 to 399 are for optdriver=3 (Screening) 182 !Channels 400 to 499 are for optdriver=4 (Sigma) 183 !Channels 500 to 529 are for optdriver=5 (Nonlinear) 184 !Channels 530 to 549 are for various counters 185 !Channels 550 to 599 are for PAW 186 !Channels 600 to 619 are for Recursion Method 187 !Channels 620 to 639 are for DMFT 188 !Channels 650 to 699 are for bethe_salpeter code. 189 !Channels 700 to 799 are for optdriver=0 (again ...) 190 !Channels 800 to 899 are for the detailed analysis of fourwf 191 !Channels 900 to 1499 are for optdriver=0 (again ...) 192 !Channels 1500 to 1519 are for Hartree-Fock. 193 !Channels 1700 to 1747 are for GWLS. 194 !Channels 1520 and beyond are not yet attributed. 195 196 names(1:mtim)='*** ' 197 !Basic slots are not overlapping. Their sum should cover most of the code. 198 !WARNING : the slots from 1 to 99 should be avoided in the future ... They are hard to track. 199 basic(1:mtim)=0 200 names(1)='abinit ' 201 names(5)='ewald ' ; basic(5)=1 202 names(6)='setsym ' ; basic(6)=1 203 names(9)='fourdp ' ; basic(9)=1 ; ndata(9)=nfft 204 names(10)='hartre ' 205 names(11)='xc:pot/=fourdp '; basic(11)=1; ndata(11)=nfft*nsppol 206 names(12)='mkcore '; basic(12)=1 207 names(13)='mkresi ' 208 names(14)='rwwf '; basic(13)=1 209 names(15)='pspini '; basic(15)=1 210 names(16)='mkffnl ' 211 names(17)='symrhg(no FFT) '; basic(17)=1 212 names(19)='inwffil ' 213 214 names(22)='cgwf ' 215 names(23)='kpgsph '; basic(23)=1 ! Actually, should not be basic ... too complicated, too much overlap ... 216 names(28)='vtowfk ' 217 names(30)='vtowfk (afterloop) ' 218 names(31)='vtowfk (1) '; basic(31)=1 219 names(32)='gstate ' 220 names(33)='gstate->kpgsph ' 221 names(34)='gstate (2) ' 222 names(35)='gstate(...scfcv) ' 223 names(36)='gstate (3) ' 224 names(37)='stress '; basic(37)=1 ! Actually, should not be basic ! 225 names(38)='ewald2 (+vdw_dftd) '; basic(38)=1 226 names(39)='vtowfk (loop) ' 227 names(40)='cgwf-O(npw) ' 228 names(41)='abinit(1) ' 229 names(42)='abinit(2) '; basic(42)=1 230 names(43)='indefo+macroin+invars2m ' 231 names(44)='abinit(4) ' 232 names(45)='abinit(5) ' 233 names(46)='abinit(6) ' 234 names(47)='ingeo/symgroup ' 235 names(48)='communic.MPI ' 236 names(49)='timana(1) ' 237 names(50)='timing timab '; basic(50)=1 238 names(51)='total timab ' 239 names(52)='scfcv-scprqt '; basic(52)=1 240 names(53)='forces-mkcore ' 241 names(54)='scfcv (1) ' 242 names(55)='stress-mkcore ' 243 names(56)='scfcv-read ' 244 names(57)='rhotov ' 245 names(59)='energy ' 246 names(60)='scfcv(etotfor) ' 247 names(61)='scfcv :synchro ' 248 names(62)='kpgio :synchro ' 249 names(63)='mkrho :synchro ' 250 names(64)='strkin:synchro ' 251 names(65)='forstrnps:synchr ' 252 names(66)='vtorho:synchro '; basic(66)=1 253 names(67)='wfsinp:synchro ' 254 names(68)='scfcv(mix den - newrho) ' 255 names(69)='forces '; basic(69)=1 ! Actually, should not be basic ! 256 names(70)='vtorho(symrhg) ' 257 names(71)='mkrho :MPIrhor ' 258 names(72)='mklocl(2) ' 259 names(73)='status '; basic(73)=1 260 names(74)='newocc ' 261 names(75)='nonlop(apply) '; basic(75)=1; ndata(75)=npwmean*natom 262 names(76)='nonlop(forces) '; basic(76)=1; ndata(76)=npwmean*natom 263 names(77)='nonlop(forstr) '; basic(77)=1; ndata(77)=npwmean*natom 264 names(78)='nonlop(dyfrnl) ' 265 names(79)='nonlop(ddk) ' 266 names(80)='etotfor/=forces ' 267 names(81)='xc:pot ' ! rhotoxc_coll, except the call to hartre.f 268 names(82)='xc:fourdp ' 269 names(83)='newvtr/rho(3):io '; basic(83)=1 270 names(84)='suscep ' 271 names(85)='suscep:MPI '; basic(85)=1 272 names(86)='suscep:synchro '; basic(86)=1 273 names(87)='suskXX:loop(1) ' 274 names(88)='suskXX:loop(2) ' 275 names(89)='suscep:other ' 276 names(90)='dielmt '; basic(90)=1 277 names(91)='setvtr ' 278 names(92)='setvtr:mkcore ' 279 names(93)='newvtr ' 280 names(94)='newrho ' 281 names(95)='tddft ' 282 names(96)='dieltcel '; basic(96)=1 283 names(97)='nonlop(total) ' 284 names(98)='getghc-other '; basic(98)=1 285 286 names(101)='dfpt_nstdy ' 287 names(102)='dfpt_nstwf ' 288 names(108)='dfpt_vtowfk(contrib) '; basic(108)=1 289 names(118)='dfpt_vtorho (1) '; basic(118)=1 290 names(120)='dfpt_scfcv ' 291 names(121)='dfpt_vtorho ' 292 names(122)='dfpt_cgwf ' 293 names(124)='dfpt_vtorho (1)(2) ' 294 names(125)='dfpt_vtorho (2) ' 295 names(126)='dfpt_vtorho-kpt loop '; basic(126)=1 296 names(127)='dfpt_vtorho (4) ' 297 names(128)='dfpt_vtowfk ' 298 names(129)='dfpt_vtorho:MPI '; basic(129)=1 299 names(130)='dfpt_vtowfk (3) '; basic(130)=1 300 names(131)='dfpt_vtowfk (1) '; basic(131)=1 301 names(132)='respfn ' 302 names(133)='respfn(kpgio) ' 303 names(134)='respfn(pspini) ' 304 names(135)='respfn(inwffil) ' 305 names(136)='respfn(frozen) ' 306 names(137)='respfn(dfpt_dyxc1+bef.dfpt_lop) ' 307 names(138)='respfn(after dfpt_loper) ' 308 names(139)='dfpt_vtowfk (loop) ' 309 names(140)='dfpt_cgwf-O(npw) '; basic(140)=1 310 names(141)='dfpt_loper ' 311 names(142)='dfpt_loper(kpgio) ' 312 names(143)='dfpt_loper(getmpw) ' 313 names(144)='dfpt_loper(inwffil) ' 314 names(146)='dfpt_loper(outwf) ' 315 names(147)='dfpt_loper(eig2tot) ' 316 names(148)='eig2tot '; basic(148)=1 317 names(150)='dfpt_nselt/nstdy/nstpaw ' 318 names(152)='dfpt_scfcv-scprqt ' 319 names(154)='dfpt_scfcv (1) '; basic(154)=1 320 names(157)='dfpt_rhotov ' 321 names(158)='dfpt_newvtr ' 322 names(159)='d2frnl ' 323 names(160)='dfpt_scfcv (6) ' 324 names(161)='dfpt_nstdy:synchro '; basic(161)=1 325 names(166)='dfpt_vtorho:synchro '; basic(166)=1 326 names(181)='dfpt_mkvxc ' 327 names(182)='dfpt_dyxc1 '; basic(182)=1 328 !names(184)='dfpt_dyxc1(analysis) ' 329 330 names(191)='invars2 '; basic(191)=1 331 names(192)='inkpts ' 332 names(193)='fresid ' 333 334 names(197)='getgh1c%dfpt_cgwf ' 335 names(198)='getgh1c%dfpt_nstwf ' 336 names(199)='getgh1c%dfpt_nstpaw ' 337 338 names(200)='getghc ' 339 names(201)='getghc%cgwf ' 340 names(202)='getghc%dfpt_cgwf ' 341 names(203)='getghc%mkresi ' 342 names(204)='getghc%kss_ddiago ' 343 names(205)='getghc%lobpcgwf ' 344 names(206)='getghc%prep_getghc ' 345 names(207)='getghc%other lobpcg ' 346 names(208)='getghc%update_mmat ' 347 348 names(210)='projbd '; basic(210)=1; ndata(210)=npwnbdmean 349 names(211)='projbd%cgwf ' 350 names(212)='projbd%dfpt_cgwf ' 351 names(213)='projbd%dfpt_nstpaw ' 352 names(214)='corrmetalwf1%dfpt_vtowfk ' 353 354 names(220)='nonlop%(other) ' 355 names(221)='nonlop%getghc ' 356 names(222)='nonlop%vtowfk ' 357 names(223)='nonlop%energy ' 358 names(224)='nonlop%forstrnps ' 359 names(225)='nonlop%dfpt_nstwf ' 360 names(226)='nonlop%d2frnl ' 361 names(227)='nonlop%dfpt_cgwf !2 ' 362 names(228)='nonlop%dfpt_cgwf !5 ' 363 names(229)='nonlop%outkss ' 364 names(230)='nonlop%vtowfk(rhoij) ' 365 names(231)='nonlop%prep_nonl%vtowfk ' 366 names(232)='nonlop%prep_nonl%forstrn ' 367 names(233)='nonlop%appinvovl ' 368 names(234)='nonlop%prep_nonl%energy ' 369 370 names(238)='scfcv ' 371 names(239)='scfcv(Berry) ' 372 names(240)='scfcv(iniloop, setvtr ) ' 373 names(241)='scfcv(loop, PAW) ' 374 names(242)='scfcv(vtorho(f)) ' 375 names(243)='scfcv(rhotov) ' 376 names(244)='scfcv(qui loop) ' 377 names(245)='scfcv(mix pot) ' 378 names(246)='scfcv(just after scf) ' 379 names(247)='scfcv(afterscfloop) ' 380 names(248)='scfcv(outscfcv) ' 381 names(249)='scfcv(free) ' 382 383 names(250)='afterscfloop ' 384 names(251)='afterscfloop(wvl) ' 385 names(252)='afterscfloop(pol/magn) ' 386 names(253)='afterscfloop(grad/lapl) ' 387 names(254)='afterscfloop(kin.en.den) ' 388 names(255)='afterscfloop(elf) ' 389 names(256)='afterscfloop(forstr) ' 390 names(257)='afterscfloop(final) ' 391 392 names(260)='fourdp%(other) ' 393 names(261)='fourdp%rhotwg%ch ' 394 names(262)='fourdp%rhotwg%si ' 395 names(263)='fourdp%ckxcldag ' 396 names(264)='fourdp%fftwfn%ch ' 397 names(265)='fourdp%fftwfn%si ' 398 names(266)='fourdp%rec%rho ' 399 names(267)='fourdp%rec%ek ' 400 names(268)='fourdp%newvtr ' 401 names(269)='fourdp%newrho ' 402 403 names(270)='rwwf%(other) ' 404 names(271)='rwwf%vtorho ' 405 names(272)='rwwf%initwf(GS) ' 406 names(273)='rwwf%energy ' 407 names(274)='rwwf%wfsinp(GS) ' 408 names(275)='rwwf%mkrho ' 409 names(276)='rwwf%outwf ' 410 names(277)='rwwf%strnps ' 411 names(278)='rwwf%tddft ' 412 names(279)='rwwf%suscep ' 413 names(281)='rwwf%wfsinp(RF) ' 414 names(282)='rwwf%mkrho2 ' 415 names(283)='rwwf%outwf2 ' 416 names(284)='rwwf%dfpt_dyfnl ' 417 names(285)='rwwf%dfpt_mkrho ' 418 names(286)='rwwf%dfpt_nstwf ' 419 names(287)='rwwf%dfpt_vtorho ' 420 names(288)='rwwf%dfpt_vtowfk ' 421 names(289)='rwwf%dfpt_nstdy ' 422 names(290)='rwwf%initwf(RF) ' 423 names(291)='rwwf%newkpt(GS) ' 424 names(292)='rwwf%newkpt(RF) ' 425 426 names(301)='screening ' 427 names(302)='screening(init1) ' 428 names(304)='screening(KS=>QP[wfrg]) ' 429 names(305)='screening(density) ' 430 names(306)='screening(q-loop,init ) ' 431 names(307)='screening(cchi0q0) ' 432 names(308)='screening(cchi0) ' 433 names(309)='screening(q-loop,end) ' 434 names(310)='screening(wrt scr files) ' 435 names(315)='screening(pawin) ' 436 names(316)='screening(wfs) ' 437 names(319)='screening(1) ' 438 names(320)='screening(paw) '; basic(320)=1 439 names(321)='screening(2) ' 440 441 names(331)='cchi0 ' 442 names(332)='cchi0(rho_tw_g) ' 443 names(333)='cchi0(assembly) ' 444 445 names(401)='sigma ' 446 names(402)='sigma(Init1) ' 447 names(403)='setup_sigma ' 448 names(404)='sigma(rdkss) ' 449 names(405)='sigma(Init2) ' 450 names(406)='sigma(make_vhxc) ' 451 names(407)='sigma(vHxc_me) ' 452 names(408)='sigma(hqp_init) ' 453 names(409)='sigma(getW) ' 454 names(410)='sigma/=fourdp '; basic(410)=1 455 456 names(421)='sigma(calc_sigx_me) ' 457 names(423)='sigma(cohsex_me) ' 458 names(424)='sigma(calc_sigc_me) ' 459 names(425)='sigma(solve_dyson) ' 460 names(426)='sigma(finalize) ' 461 462 names(430)='calc_sigx_me ' 463 464 names(431)='calc_sigc_me ' 465 names(432)='calc_sigc_me(Init) ' 466 names(433)='calc_sigc_me(Init spin) ' 467 names(434)='calc_sigc_me(Init q) ' 468 names(435)='calc_sigc_me(eet_sigma) ' 469 names(436)='calc_sigc_me(1) ' 470 names(437)='calc_sigc_me(rho_tw_g) ' 471 names(438)='calc_sigc_me(2) ' 472 names(439)='calc_sigc_me(sigma_me) ' 473 names(440)='calc_sigc_me(wfd_barrier ' 474 names(441)='calc_sigc_me(xmpi_sum) ' 475 names(442)='calc_sigc_me(final ops) ' 476 477 names(445)='calc_sigc_me(loop) ' 478 479 names(490)='solve_dyson ' 480 names(491)='cohsex_me ' 481 482 names(501)='nonlinear ' 483 names(502)='dfptnl_loop ' 484 names(511)='dfptnl_mv '; basic(511)=1 485 names(512)='dfptnl_resp '; basic(512)=1 486 487 names(520)='lobpcgwf(init) '; if(abs(timopt)==4)basic(520)=1 488 names(521)='lobpcgwf(bef.getghc 1 '; if(abs(timopt)==4)basic(521)=1 489 names(522)='lobpcgwf(aft.getghc 1 '; if(abs(timopt)==4)basic(522)=1 490 names(523)='lobpcgwf(bef.getghc 2 '; if(abs(timopt)==4)basic(523)=1 491 names(524)='lobpcgwf(aft.getghc 2 '; if(abs(timopt)==4)basic(524)=1 492 names(525)='lobpcgwf(aft.loop) '; if(abs(timopt)==4)basic(525)=1 493 names(526)='lobpcgwf(prep-getghc) ' 494 495 names(530)='lobpcgwf ' 496 names(532)='xgemm%lobpcg ' 497 names(533)='xmpi_sum%lobpcg ' 498 names(535)='xorthon-xtrsm ' 499 names(536)='xprecon%lobpcg ' 500 names(537)='prep_fourwf%vtow ' 501 names(538)='prep_fourwf%mkrh ' 502 names(539)='prep_fourwf ' 503 504 names(540)='sg_fourwf%fourwf ' 505 names(541)='back_wf%sg_fourw ' 506 names(542)='forw_wf%sg_fourw ' 507 names(543)='alltoall%back_wf ' 508 names(544)='alltoall%forw_wf ' 509 names(545)='prep_getghc(alltoall) ' 510 names(547)='alltoall%prep_fo ' 511 names(548)='allgather%prep_f ' 512 names(549)='symrhg%mkrho ' 513 514 names(550)='forces:pawatm2ff ' 515 names(551)='stress:pawatm2ff ' 516 names(552)='setvtr:pawatm2ff ' 517 names(553)='pawinit '; basic(553)=1 518 names(554)='vtowfk:rhoij ' 519 names(555)='vtorho:pawmkrhoij '; basic(555)=1 520 names(556)='pawmkrho '; basic(556)=1 521 names(557)='pawmkrho:symrhoij '; basic(557)=1 522 names(558)='scfcv:mknhat ' 523 names(559)='nhatgrid '; basic(559)=1 524 names(560)='pawdenpot '; basic(560)=1 525 names(561)='pawdij/symdij '; basic(561)=1 526 names(562)='respfn:pawatm2ff '; basic(562)=1 527 names(563)='dfpt_dyfro:pawatm2ff '; basic(563)=1 528 names(564)='dfpt_scfcv:dfpt_mknhat '; basic(564)=1 529 names(565)='getgsc ' 530 names(566)='dfpt_nstpaw '; basic(566)=1 531 names(567)='pawnstd2e ' 532 names(568)='stress%strhar ' 533 534 names(570)='prep_nonlop ' 535 names(572)='prep_nonlop%vtowfk ' 536 names(573)='prep_nonlop%forstrnps ' 537 538 names(575)='prep_bandfft_tabs '; basic(575)=1 539 540 names(581)='prep_nonlop(alltoall) ' 541 names(583)='vtowfk(pw_orthon) ' 542 names(584)='xcopy%lobpcg ' 543 names(585)='vtowfk(subdiago) ' 544 names(586)='vtowfk(nonlocalpart) ' 545 names(587)='zheegv-dsyegv ' 546 547 names(588)='vtowfk(ssdiag) '; basic(588)=1 548 names(589)='vtowfk(contrib) '; basic(589)=1 549 names(590)='vtowfk(2) ' 550 names(591)='vtowfk(3) ' 551 552 names(593)='set_paw_pert ' 553 names(594)='get_exchange_atom ' 554 names(595)='pawrhoij_redistribute ' 555 names(596)='paw_ij_redistribute ' 556 names(597)='paw_an_redistribute ' 557 names(598)='pawfgrtab_redistribute ' 558 559 names(600)='vtorhorec ' 560 names(601)='Definitions ' 561 names(602)='getngrec ' 562 names(603)='green_kernel ' 563 names(604)='transgrid (c->f) ' 564 names(605)='recursion (other) ' 565 names(606)='recursion (den) ' 566 names(607)='recursion (cuda) ' 567 names(608)='recursion_nl ' 568 names(609)='fermisolverec ' 569 names(610)='entropyrec ' 570 names(611)='gran_potrec ' 571 names(612)='nonlocal-energy ' 572 names(613)='sync. cpu (wait) ' 573 names(614)='sync. gpu (wait) ' 574 names(615)='vn_nl_rec ' 575 names(616)='null recursion ' 576 names(617)='recursion (other_cuda) ' 577 578 names(620)='datafordmft ' 579 names(621)='initialize dmft loop ' 580 names(622)='impurity_solve ' 581 names(623)='Dyson ' 582 names(624)='compute_green ' 583 names(625)='integrate_green ' 584 names(626)='dmft-other ' 585 names(627)='Print/Read self ' 586 587 names(630)='prep_getghc ' 588 names(631)='prep_getghc(before if) ' 589 names(632)='prep_getghc(bef. getghc) ' 590 names(633)='prep_getghc(betw getghc) ' 591 names(634)='prep_getghc(aft. getghc) ' 592 names(635)='prep_getghc(getghc - 1 ) ' 593 names(636)='prep_getghc(getghc - 2 ) ' 594 names(637)='prep_getghc(getghc - 3 ) ' 595 names(638)='prep_getghc(getghc - 4 ) ' 596 597 names(640)='driver ' 598 names(641)='driver(bef. loop dtset) ' 599 names(642)='driver(bef. select case) ' 600 names(643)='driver(aft. select case) ' 601 names(644)='driver(aft. loop dtset) ' 602 603 names(650)='bse ' 604 names(651)='bse(Init1) '; basic(651)=1 605 names(652)='setup_bse '; basic(652)=1 606 names(653)='bse(rdkss) '; basic(653)=1 607 names(654)='bse(rdmkeps^-1) '; basic(654)=1 608 names(655)='bse(mkrho) '; basic(655)=1 609 names(656)='bse(mkexcham) '; basic(656)=1 610 names(657)='bse(mkexceps) '; basic(657)=1 611 names(658)='bse(wfd_wave_free) '; basic(658)=1 612 names(659)='bse(mk_pawhur_t) '; basic(659)=1 613 names(660)='bse(exc_diago_driver) '; basic(660)=1 614 names(661)='bse(exc_haydock_driver) '; basic(661)=1 615 616 617 names(670)='exc_build_ham ' 618 names(671)='exc_build_ham(q=0) ' 619 names(672)='exc_build_ham(block-res) ' 620 names(673)='exc_build_ham(block-coupling) ' 621 622 names(680)='exc_build_block ' 623 names(681)='exc_build_block(init,read) ' 624 names(682)='exc_build_block(Coulomb) ' 625 names(683)='exc_build_block(exchange) ' 626 names(684)='exc_build_block(synchro) ' 627 names(685)='exc_build_block(write_ha ' 628 names(686)='exc_build_block(exch.spi ' 629 630 names(690)='exc_haydock_driver ' 631 names(691)='exc_haydock_driver(read) ' 632 names(692)='exc_haydock_driver(prep) ' 633 names(693)='exc_haydock_driver(wo lf ' 634 names(694)='exc_haydock_driver(apply) ' 635 names(695)='exc_haydock_driver(end) ' 636 names(696)='exc_haydock_driver(inter ' 637 names(697)='exc_haydock_driver(matmul) ' 638 !Slots up to 699 are reserved for bethe_salpeter code. 639 640 names(700)='gstateimg ' 641 names(701)='gstate(pspini) ' 642 names(702)='gstateimg(leave_test) ' 643 names(703)='gstateimg(init) ' 644 names(704)='gstateimg(bef. loop img) ' 645 names(705)='gstateimg(bef. gstate) ' 646 names(706)='gstateimg(aft. gstate) ' 647 names(707)='gstateimg(aft. loop img) ' 648 names(708)='gstateimg(finalize) ' 649 650 651 names(710)='inwffil ' 652 names(711)='inwffil(read header) ' 653 names(712)='inwffil(init params) ' 654 names(713)='inwffil(prepa wfsinp) ' 655 names(714)='inwffil(call wfsinp) ' 656 names(715)='inwffil(after wfsinp) ' 657 names(716)='inwffil(spin convert) ' 658 names(717)='inwffil(call newkpt) ' 659 names(718)='inwffil(excl. calls) '; basic(718)=1 660 661 names(720)='wfsinp ' 662 names(721)='wfsinp(before loop) ' 663 names(722)='wfsinp(find kpt) ' 664 names(723)='wfsinp(prepa initwf) ' 665 names(724)='wfsinp(call initwf) ' 666 names(725)='wfsinp(transfer of wfs) ' 667 names(726)='wfsinp(call rwwf) ' 668 names(727)='wfsinp(wfconv section) ' 669 names(728)='wfsinp(excl. calls) '; basic(728)=1 670 671 names(740)='suscep_stat ' 672 names(741)='suscep_stat(init) ' 673 names(742)='suscep_stat(bef. susk-mm ' 674 names(743)='suscep_stat(susk-mm) ' 675 names(744)='suscep_stat(extrapol) ' 676 names(745)='suscep_stat:synchro ' 677 names(746)='suscep_stat:MPI ' 678 names(747)='suscep_stat(symmetries) ' 679 680 names(750)='susk ' 681 names(751)='susk (init) '; basic(751)=1 682 names(752)='susk (loop) ' 683 names(753)='susk:MPI (1) '; basic(753)=1 684 names(754)='susk (accumul.) ' 685 names(755)='susk:MPI (2) '; basic(755)=1 686 names(756)='susk (loop except FFT) '; basic(756)=1 687 names(757)='susk (accumul.except FFT '; basic(757)=1 688 689 names(760)='suskmm ' 690 names(761)='suskmm (init) '; basic(761)=1 691 names(762)='suskmm (loop : part1) ' 692 names(763)='suskmm (loop : part2) ' 693 names(764)='suskmm(loop1 except FFT) '; basic(764)=1 694 names(765)='suskmm(loop2 except FFT) '; basic(765)=1 695 696 names(770)='initwf ' 697 names(771)='initwf(before rwwf) '; basic(771)=1 698 names(772)='initwf(after rwwf) '; basic(772)=1 699 700 names(780)='newkpt ' 701 names(781)='newkpt(before loop) ' 702 names(782)='newkpt(before rwwf) ' 703 names(783)='newkpt(after rwwf) ' 704 names(784)='newkpt(call wfconv) ' 705 names(785)='newkpt(finalize loop) ' 706 names(786)='newkpt(after loop ) ' 707 names(787)='newkpt:synchro ' 708 names(788)='newkpt(excl. rwwf ) '; basic(788)=1 709 710 names(790)='mkrho ' 711 names(791)='mkrho%gstate ' 712 names(792)='mkrho%vtorho ' 713 names(793)='mkrho%energy ' 714 names(794)='mkrho%respfn ' 715 names(795)='mkrho%afterscfloop ' 716 names(796)='mkrho%scfcv ' 717 names(798)='mkrho/= '; basic(798)=1 718 names(799)='mkrho/=+fourwf ' 719 720 names(801)='fourwf ' 721 names(802)='fourwf%(pot) '; basic(802)=1; ndata(802)=2*nfft 722 names(803)='fourwf%(den) '; basic(803)=1; ndata(803)=nfft 723 names(804)='fourwf%(G->r) '; basic(804)=1 724 names(805)='fourwf%(r->G) '; basic(805)=1 725 726 727 names(840)='fourwf%(other) ' 728 names(841)='fourwf%getghc ' 729 names(842)='fourwf%vtowfk ' 730 names(843)='fourwf%mkrho ' 731 names(844)='fourwf%dfpt_cgwf ' 732 names(845)='fourwf%dfpt_accrho%dfpt_vtowfk ' 733 names(846)='fourwf%mkrho2 ' 734 names(847)='fourwf%dfpt_mkrho ' 735 names(854)='fourwf%tddft ' 736 names(855)='fourwf%outkss ' 737 names(856)='fourwf%prep_four ' 738 names(858)='fourwf%dfpt_accrho%idfpt_nstpaw ' 739 names(861)='fourwf%suskmm !0 part 1 ' 740 names(862)='fourwf%suskmm !0 part 2 ' 741 names(871)='fourwf%suskmm !3 part 1 ' 742 names(872)='fourwf%suskmm !3 part 2 ' 743 744 names(901)='newvtr(before selection) ' 745 names(902)='newvtr(bef. prcref_PMA) ' 746 names(903)='newvtr(call prcref_PMA) ' 747 names(904)='newvtr(aft. prcref_PMA) ' 748 names(905)='newvtr(mean potential) ' 749 750 names(910)='forstr ' 751 names(911)='forstr(forstrnps) ' 752 names(912)='forstr(pawgrnl) ' 753 names(913)='forstr(forces) ' 754 names(914)='forstr(stress) ' 755 756 names(920)='forstrnps ' 757 names(921)='forstrnps(bef.loop spin) ' 758 names(922)='forstrnps(bef.loop band) ' 759 names(923)='forstrnps(copy) ' 760 names(924)='forstrnps(kinetic contr) ' 761 names(925)='forstrnps(aft.loop kptsp ' 762 names(926)='forstrnps(nonlop+prep_ba ' 763 names(927)='forstrnps(bef.loop kpt) ' 764 765 names(933)='outkss ' 766 names(934)='outkss(Gsort+hd) ' 767 names(935)='outkss(k-loop) ' 768 names(936)='outkss(diago) '; basic(936)=1 769 names(937)='outkss(MPI_exch) '; basic(937)=1 770 names(938)='outkss(write) ' 771 772 names(940)='rhotov ' 773 names(941)='rhotov(rhotoxc) ' 774 names(942)='rhotov(dotprod_vn) ' 775 names(943)='rhotov(PSolver_rhohxc) ' 776 names(944)='rhotov(rhohxcpositron) ' 777 names(945)='rhotov(other) ' 778 779 names(950)='outscfcv ' 780 names(951)='outscfcv(mlwfovlp) ' 781 names(952)='outscfcv([PAW]prtden) ' 782 names(953)='outscfcv(prtelf) ' 783 names(954)='outscfcv(prt[g,k,l]den) ' 784 names(955)='outscfcv(prtwf) ' 785 names(956)='outscfcv(prtpot) ' 786 names(957)='outscfcv(prt geo misc.) ' 787 names(958)='outscfcv(prt stm,vha,..) ' 788 names(959)='outscfcv(prtdos) ' 789 names(960)='outscfcv(calcdensph) ' 790 names(961)='outscfcv(pawprt) ' 791 names(962)='outscfcv(optics) ' 792 names(963)='outscfcv(pawmkaewf) ' 793 names(964)='outscfcv(outkss) ' 794 names(965)='outscfcv(poslifetime) ' 795 names(966)='outscfcv(outwant) ' 796 names(967)='outscfcv(cal[cs,efg,fc]) ' 797 names(968)='outscfcv(prt[surf,nest]) ' 798 names(969)='outscfcv(misc.) ' 799 800 names(980)='vtorho ' 801 names(981)='vtorho(bef. spin loop) ' 802 names(982)='vtorho(bef. kpt loop) ' 803 names(983)='vtorho(Berry) ' 804 names(984)='vtorho(bef. vtowfk) ' 805 names(985)='vtorho(aft. vtowfk) ' 806 names(986)='vtorho(aft. kpt loop) ' 807 names(987)='vtorho(leave_test) '; basic(987)=1 808 names(988)='vtorho(aft. spin loop) ' 809 names(989)='vtorho(MPI) '; basic(989)=1 810 names(990)='vtorho(newocc) ' 811 names(991)='vtorho(DMFT) ' 812 names(992)='vtorho(mkrho 1) ' 813 names(993)='vtorho(highest occ. eig) ' 814 names(994)='vtorho(mkrho 2) ' 815 names(995)='vtorho(tddft) ' 816 names(996)='vtorho(suscep_stat) ' 817 names(997)='vtorho(init kpt loop) ' 818 819 names(1001)='initberry '; basic(1001)=1 820 names(1002)='initberry(before listkk) ' 821 names(1003)='initberry(call listkk) ' 822 names(1004)='initberry(after listkk) ' 823 names(1005)='initberry(find neighb.) ' 824 names(1006)='initberry(build strings) ' 825 names(1007)='initberry(PAW on-site) ' 826 names(1008)='initberry(pwind) ' 827 names(1009)='initberry(MPI stuff) ' 828 names(1021)='listkk ' 829 830 ! CMartins : TEST for HF 831 names(1501)='HF_init '; basic(1501)=1 832 names(1502)='HF_updatecgocc '; basic(1502)=1 833 names(1503)='HF_updatecgocc-MPI '; basic(1503)=1 834 names(1504)='HF_getghc '; basic(1504)=1 835 names(1505)='HF_getghc-init '; basic(1505)=1 836 names(1506)='HF_getghc-kmu_loop '; basic(1506)=1 837 names(1507)='HF_getghc-calc_vlocpsi '; basic(1507)=1 838 names(1508)='HF_getghc-mult-cwf*cwocc '; basic(1508)=1 839 names(1509)='HF_getghc-calc_rhog_munu '; basic(1509)=1 840 names(1510)='HF_getghc-calc_vloc '; basic(1510)=1 841 names(1511)='HF_getghc-calc_ghc '; basic(1511)=1 842 843 ! Chebfi 844 names(1600) = 'chebfi '; basic(1601) = 1 845 names(1601) = 'chebfi(alltoall) ' 846 names(1602) = 'chebfi(appinvovl) ' 847 names(1603) = 'chebfi(rotation) ' 848 names(1604) = 'chebfi(subdiago) ' 849 names(1605) = 'chebfi(subham) ' 850 names(1606) = 'chebfi(ortho) ' 851 names(1607) = 'chebfi(getghc) ' 852 names(1608) = 'chebfi(residuals) ' 853 names(1609) = 'chebfi(update_eigens) ' 854 names(1610) = 'chebfi(sync)' 855 856 names(1630) = 'chebfi(opernla) ' 857 names(1631) = 'chebfi(opernlb) ' 858 names(1632) = 'chebfi(inv_s) ' 859 860 names(1620) = 'mkinvovl ' 861 names(1621) = 'mkinvovl(build_d) ' 862 names(1622) = 'mkinvovl(build_ptp) ' 863 864 ! lobpcg2 865 names(1650) = 'lobpcgwf2 '; basic(1650) = 1 866 names(1651) = 'lobpcg_init ' 867 names(1652) = 'lobpcg_free ' 868 names(1653) = 'lobpcg_run ' 869 names(1654) = 'lobpcg_getAX_BX ' 870 names(1655) = 'lobpcg_orthoWrtPrev ' 871 names(1656) = 'lobpcg_Bortho ' 872 names(1657) = 'lobpcg_RayleighRitz ' 873 names(1658) = 'lobpcg_maxResidu ' 874 names(1659) = 'lobpcg_run@getAX_BX ' 875 names(1660) = 'lobpcg_pcond ' 876 names(1661) = 'lobpcg_RayleighRitz@hegv ' 877 878 ! xg_t 879 names(1670) = 'xgBlock_potrf ' 880 names(1671) = 'xgBlock_trsm ' 881 names(1672) = 'xgBlock_gemm ' 882 names(1673) = 'xgBlock_set ' 883 names(1674) = 'xgBlock_get ' 884 names(1675) = 'xgBlock_heev ' 885 names(1676) = 'xgBlock_heevd ' 886 names(1677) = 'xgBlock_hpev ' 887 names(1678) = 'xgBlock_hpevd ' 888 names(1679) = 'xgBlock_hegv ' 889 names(1680) = 'xgBlock_hegvx ' 890 names(1681) = 'xgBlock_hegvd ' 891 names(1682) = 'xgBlock_hpgv ' 892 names(1683) = 'xgBlock_hpgvx ' 893 names(1684) = 'xgBlock_hpgvd ' 894 names(1685) = 'xgBlock_copy ' 895 names(1686) = 'xgBlock_cshift ' 896 names(1687) = 'xgBlock_pack ' 897 names(1690) = 'xgScalapack_init ' 898 names(1691) = 'xgScalapack_free ' 899 names(1692) = 'xgScalapack_heev ' 900 names(1693) = 'xgScalapack_hegv ' 901 names(1694) = 'xgScalapack_scatter ' 902 903 ! GWLS GW code 904 names(1701)='gwls_sternheimer ';basic(1701)=1 905 names(1702)='exchange and correlation ' 906 names(1703)='correl. shift lanczos ' 907 names(1704)='Dielectric matrix ' 908 names(1705)='Model Dielectric matrix ' 909 names(1706)='setup proj. sternheimer ' 910 names(1707)='compute proj.sternheimer ' 911 names(1708)='eps^{-1} - eps_m^{-1} ' 912 names(1709)='eps_m^{-1} - 1 ' 913 names(1710)='Modify Lbasis Coulomb ' 914 names(1711)='Diag eps^{-1}-eps_m^{-1} ' 915 names(1712)='exact AT shift lanczos ' 916 names(1713)='model AT shift lanczos ' 917 names(1714)='exact BT shift lanczos ' 918 names(1715)='model BT shift lanczos ' 919 names(1716)='compute poles ' 920 names(1717)='Sigma_A Lanczos ' 921 names(1718)='Sigma_B num. integrands ' 922 923 924 names(1719)='gwls: extract_QR ';basic(1719)=1 925 names(1720)='gwls: extract_SVD ';basic(1720)=1 926 927 ! these entry are not in a logical order. 928 names(1721)='gwls: gstateimg ' 929 names(1722)='prepareValenceWfk ' 930 931 names(1723)='gwls: sqmr ';basic(1723)=1 932 933 934 names(1724)='gwls: Pk ';basic(1724)=1 935 names(1725)='Pk- allocating ' 936 names(1726)='Pk- wfk to denpot ' 937 names(1727)='Pk- wfk product with val ' 938 names(1728)='Pk- pc_k ' 939 names(1729)='Pk- sqmr case 1 ' 940 names(1730)='Pk- sqmr case 2 ' 941 names(1731)='Pk- sqmr case 3 ' 942 names(1732)='Pk- qmr case 4 ' 943 names(1733)='Pk- apply H (case 2) ' 944 945 946 names(1734)='gwls: Pk_model ';basic(1734)=1 947 names(1735)='Pk_model- allocating ' 948 names(1736)='Pk_model- wfk to denpot ' 949 names(1737)='Pk_model- wfk x val ' 950 names(1738)='Pk_model- pc_k ' 951 names(1739)='Pk_model- act with Y ' 952 names(1740)='Pk_model- add contrib. ' 953 954 955 names(1741)='gwls: calc eps_m^-1(w)-1 ';basic(1741)=1 956 names(1742)='Allocating ' 957 names(1743)='modifying Lanczos basis ' 958 names(1744)='calc <mod_L_1|Y|mod_L_2> ' 959 names(1745)=' make array hermitian ' 960 names(1746)=' xsum_mpi ' 961 names(1747)='inv eps_m and subtract 1 ' 962 963 964 names(mtim)='(other) ' ! This is a generic slot, to compute a complement 965 966 !================================================================================== 967 968 spaceworld= mpi_enreg%comm_world 969 nproc = mpi_enreg%nproc 970 me = mpi_enreg%me 971 nthreads = xomp_get_num_threads(open_parallel=.true.) 972 973 call timab(49,2,tsec) 974 975 if(abs(timopt)==1 .or. timopt==-3 .or. timopt==-4)then ! Time the timing routine (precision should be better than 3%) 976 ltimab=1 977 utimab=1000 978 maxii=20 979 ! maxii=1 ! Uncomment this line if no timer is provided in timein.f 980 do ii=1,20 981 982 call timab(50,1,tsec) 983 do itimab=ltimab,utimab 984 ! The channel 51 is here used as a dummy channel 985 call timab(51,1,tsec) 986 call timab(51,2,tsec) 987 end do 988 call timab(50,2,tsec) 989 call time_accu(50,return_ncount,tsec, lflops, ftsec) 990 ! Exit the timing loop if the CPU time is bigger than 0.10 second 991 ! of if the number of calls is too large. 992 ! Since the accuracy of the timing is expected to be better than 0.01 sec, 993 ! gives about 10% accuracy 994 if(tsec(1)>0.10_dp)then 995 exit 996 else 997 ltimab=utimab+1 998 ! Increase the number of timab calls in a block. 999 ! This small factor of increase allows to have less than 1000 ! 0.15 second for this testing 1001 utimab=(3*utimab)/2 1002 end if 1003 end do 1004 ! Get the time per combined call timab(*,1,tsec) + timab(*,2,tsec) 1005 timab_cpu=tsec(1)/utimab 1006 timab_wall=tsec(2)/utimab 1007 if(timopt<0 .and. me==0 .and. timopt/=-2)then 1008 write(ount,*) 1009 write(ount,*)'Test the timer : ' 1010 write(ount,*)' a combined call timab(*,1,tsec) + timab(*,2,tsec) is ' 1011 write(ount, '(a,es14.4,a,es14.4,a)' )& 1012 & '- CPU time =',timab_cpu,' sec, Wall time =',timab_wall,' sec' 1013 end if 1014 else 1015 timab_cpu=zero; timab_wall=zero 1016 end if 1017 1018 !Eventually reenable the timab routine 1019 call timab(1,5,tsec) 1020 1021 !Get overall elapsed cpu and wall clock time 1022 call timab(1,2,tsec) 1023 call time_accu(1,return_ncount,tsec,lflops,ftsec) 1024 ncount(1)=return_ncount 1025 1026 !Sum over all procs 1027 my_tsec(:)=tsec(:) 1028 call xmpi_sum(my_tsec,tsec,2,spaceworld,ierr) 1029 1030 !Only the world master writes 1031 if (me==0) then 1032 write(ount,'(/,a,f13.1,f12.2,f11.3)')'- Total cpu time (s,m,h):',tsec(1),tsec(1)/60._dp,tsec(1)/3600._dp 1033 write(ount,'(a,f13.1,f12.2,f11.3)') '- Total wall clock time (s,m,h):',tsec(2),tsec(2)/60._dp,tsec(2)/3600._dp 1034 end if 1035 1036 !Get separate time reports from all timed sections 1037 totcount=0 1038 do itim=1,mtim 1039 call time_accu(itim,return_ncount,times(:,itim),nflops(itim),ftimes(:,itim)) 1040 ncount(itim)=return_ncount 1041 totcount=totcount+return_ncount 1042 end do 1043 1044 !Estimate additional timings. 1045 1046 !Estimate the values associated with timab, put it in channel 51 1047 ncount(51)=totcount 1048 times(1,51)=timab_cpu*totcount 1049 times(2,51)=timab_wall*totcount 1050 1051 !Gather the different parts of selected time slots 1052 !Or, alternatively, deduce the value of the complement of some time slots. 1053 !This loop is finished when the default case is hit (see below) 1054 do ii=1,mtim 1055 1056 tslots(:)=0 1057 1058 ! List first the time slot in which the result will be accumulated. 1059 ! If this number is negative, the positive value will be used for the time slot, but the ncount will be set to -1 . 1060 ! Then, list the time slots whose value will be either accumulate or subtracted. The latter is obtained by 1061 ! entering a minus sign in front of the time slot number ... 1062 ! If a negative number is present in the list, while the accumulated time slot is positive, 1063 ! then the number of counts will be set to the value of the first routine to be accumulated. 1064 select case(ii) 1065 ! Gather the different parts of nonlop (SHOULD BE REEXAMINED !) 1066 case(1) 1067 tslots(:5)=(/75, 221,223,229,233/) 1068 case(2) 1069 tslots(:4)=(/76, 222,225,227/) 1070 case(3) 1071 tslots(:2)=(/77, 224/) 1072 case(4) 1073 tslots(:2)=(/78, 226/) 1074 case(5) 1075 tslots(:2)=(/79, 228/) 1076 case(6) 1077 ! Gather the different parts of selected time channels 1078 tslots(:10)=(/97, 75,76,77,78,79,220,230,231,232/) 1079 case(7) 1080 ! Gather the different parts of fourwf (NOTE : should attribute the channel 840 to one of the 4 modes !!!) 1081 tslots(:3)=(/802, 841,844/) 1082 case(8) 1083 tslots(:4)=(/803, 842,843,846/) 1084 case(9) 1085 tslots(:10)=(/804, 845,847,848,850,854,858,859,861,862/) 1086 case(10) 1087 tslots(:6)=(/805, 849,851,857,871,872/) 1088 case(11) 1089 ! In the following, the part coming from the prep_fourwf interface is added to the total. 1090 tslots(:7)=(/801, 802,803,804,805,840,856/) 1091 case(13) 1092 ! Gather the different parts of prep_fourwf 1093 tslots(:3)=(/539, 537,538/) 1094 case(14) 1095 ! Gather the different parts of fourdp 1096 tslots(:11)=(/9, 260,261,262,263,264,265,266,267,268,269/) 1097 case(15) 1098 ! Gather the different parts of getghc 1099 tslots(:9)=(/200, 201,202,203,204,205,206,207,208/) 1100 case(16) 1101 ! Gather the different parts of projbd 1102 tslots(:3)=(/210, 211,212/) 1103 case(17) 1104 ! Gather the different parts of rwwf (wavefunctions read/write) 1105 tslots(:24)=& 1106 & (/14, 270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292/) 1107 case(18) 1108 ! Estimate the complement of getghc (non fourwf, non nonlop) 1109 tslots(:4)=(/-98, 200,-841,-221/) 1110 case(19) 1111 ! Estimate the complement of cgwf (non getghc,projbd) 1112 tslots(:5)=(/-40, 22,530,-201,-211/) 1113 case(20) 1114 ! Estimate the complement of dfpt_cgwf (non getghc,projbd,nonlop,fourwf) 1115 tslots(:8)=(/-140, 122,-202,-197,-212,-227,-228,-844/) 1116 case(21) 1117 ! Estimate different complements in vtowfk 1118 ! vtowfk(ssdiag) (= vtowfk(loop) - cgwf ) 1119 tslots(:5)=(/-588, 39,-22,-530, -1600/) 1120 case(22) 1121 ! vtowfk(contrib) (= vtowfk (afterloop) - nonlop%vtowfk - fourwf%vtowfk ) 1122 tslots(:4)=(/589, 30,-222,-842/) 1123 case(23) 1124 ! vtowfk (1) = vtowfk - vtowfk(loop) - vtowfk(afterloop) 1125 tslots(:4)=(/31, 28,-39,-30/) 1126 case(24) 1127 ! Estimate different complements in dfpt_vtowfk 1128 ! dfpt_vtowfk(contrib) (= vtowfk3(loop) - cgwf - fourwf%vtowfk3 - rwwf%vtowfk3 - corrmetalwf1) 1129 tslots(:6)=(/-108, 139,-122,-845,-288,-214/) 1130 case(25) 1131 ! vtowfk (1) = dfpt_vtowfk - vtowfk3(loop) - vtowfk3 (3) 1132 tslots(:4)=(/ 131, 128,-139,-130/) 1133 case(28) 1134 ! dfpt_vtorho-kpt loop (= dfpt_vtowfk (2) - vtowfk3 - rwwf) 1135 tslots(:4)=(/126,125,-128,-287/) 1136 case(29) 1137 ! Estimate complement in mkrho 1138 tslots(:3)=(/798,799,-843/) 1139 case(30) 1140 ! Estimate complement in dfpt_looppert 1141 ! dfpt_looppert(other) (= loper3 - loper3(kpgio) - loper3(getmpw) - loper3(inwffil) 1142 ! dfpt_scfcv - dfpt_looppert(outwf) -loper3(eigt2tot) 1143 tslots(:8)=(/145,141,-142,-143,-144,-120,-146,-147/) 1144 case(31) 1145 ! Estimate complement in sigma 1146 ! sigma/=fourdp = sigma - fourdp%rhotwg%si - fourdp%fftwfn%si 1147 tslots(:4)=(/410,401,-262,-265/) 1148 case(32) 1149 ! Estimate complement in bethe_salpeter 1150 tslots(:2)=(/699,650/) 1151 case(33) 1152 ! Estimate complement in susk 1153 ! NOTE : fourwf%susk _PAW should actually be split between susk (loop except FFT) 1154 ! and susk (accumul.except FFT . But a renumbering of the fourwf splitting should be done ... 1155 ! susk (loop except FFT) = susk (loop) - fourwf%susk !0 - fourwf%susk !3 1156 tslots(:4)=(/756,752,-848,-849/) 1157 case(34) 1158 ! susk (accumul.except FFT = susk (accumul) - fourwf%susk !3bis - fourwf%susk _PAW 1159 tslots(:4)=(/757,754,-859,-857/) 1160 case(35) 1161 ! Estimate complement in suskmm 1162 ! NOTE : fourwf%susk _PAW should actually be split between susk (loop except FFT) 1163 ! and suskmm (accum.except FFT . But a renumbering of the fourwf splitting should be done ... 1164 ! suskmm (loop except FFT) = suskmm (loop) - fourwf%suskmm !0 part 1 - fourwf%suskmm !3 part 1 1165 tslots(:4)=(/764,762,-861,-871/) 1166 case(36) 1167 ! suskmm (accum.except FFT = suskmm (accumul) - fourwf%suskmm !0 part 2 - fourwf%suskmm !3 part 2 - fourwf%susk _PAW 1168 tslots(:5)=(/765,763,-862,-872,-857/) 1169 case(37) 1170 ! inwffil(excl. calls) = inwffil - inwffil(call wfsinp) - inwffil(call newkpt); 1171 tslots(:4)=(/718,710,-714,-717/) 1172 case(38) 1173 ! wfsinp(excl. calls) = wfsinp - wfsinp(call initwf) - wfsinp(call rwwf) 1174 tslots(:4)=(/728,720,-724,-727/) 1175 case(39) 1176 ! newkpt(excl. rwwf )=newkpt(before loop) + newkpt(before rwwf) + newkpt(after rwwf) 1177 ! newkpt(call wfconv) + newkpt(finalize loop) + newkpt(after loop ) 1178 tslots(:7)=(/-788,781,782,783,784,785,786/) 1179 case(40) 1180 ! More complements in vtowfk 1181 ! vtowfk (2) = vtowfk (loop) - cgwf - lobpcg - subdiago - pw_orthon 1182 tslots(:7)=(/-590,39,-22,-530,-585,-583, -1600/) 1183 case(41) 1184 ! vtowfk (3) = vtowfk (afterloop) - nonlop%vtowfk - prep_nonlop%vtowfk - fourwf%vtowfk - prep_fourwf%vtowfk - vtowfk(nonlocalpart) 1185 tslots(:7)=(/-591,30,-222,-572,-842,-537,-586/) 1186 case(43) 1187 ! mkrho = mkrho%gstate + mkrho%vtorho + mkrho%energy + mkrho%respfn + mkrho%afterscfloop + mkrho%scfcv 1188 tslots(:7)=(/790,791,792,793,794,795,796/) 1189 case(44) 1190 ! Estimate the complement of dmft (in vtorho, only) 1191 tslots(:9)=(/-626, 991,-620,-621,-622,-623,-624,-625,-627/) 1192 1193 case default 1194 cycle 1195 end select 1196 1197 tslot=tslots(1) 1198 aslot=abs(tslot) 1199 ncount( aslot)=0 ; if (tslot<0)ncount(aslot)=-1 1200 times(1:2, aslot)=zero 1201 nflops( aslot)=zero 1202 ftimes(1:2,aslot)=zero 1203 flag_count=1 1204 do islot=2,mtim 1205 bslot=tslots(islot) 1206 cslot=abs(bslot) 1207 if(bslot>0)then 1208 if(tslot>0)ncount(aslot)=ncount(aslot)+ncount(cslot) 1209 times(1:2, aslot)=times(1:2, aslot)+times(1:2,cslot) 1210 nflops( aslot)=nflops( aslot)+nflops( cslot) 1211 ftimes(1:2,aslot)=ftimes(1:2,aslot)+ftimes(1:2,cslot) 1212 else if(bslot<0)then 1213 if(tslot>0)flag_count=-1 1214 times(1:2, aslot)=times(1:2, aslot)-times(1:2,cslot) 1215 nflops( aslot)=nflops( aslot)-nflops( cslot) 1216 ftimes(1:2,aslot)=ftimes(1:2,aslot)-ftimes(1:2,cslot) 1217 else if(bslot==0)then 1218 exit 1219 end if 1220 end do 1221 if(flag_count==-1)ncount(aslot)=ncount(abs(tslots(2))) 1222 end do 1223 1224 !For the following sections, the number of counts is non standard, and thus these sections have not been placed 1225 !in the previous doloop. 1226 1227 !Compute xc part of rhotoxc and dfpt_mkvxc, minus the calls to fourdp inside that part 1228 ncount(11)=ncount(81)+ncount(181) 1229 times(1:2,11)=times(1:2,81)+times(1:2,181)-times(1:2,82) 1230 ftimes(1:2,11)=ftimes(1:2,81)+ftimes(1:2,181)-ftimes(1:2,82) 1231 nflops(11)=nflops(81)+nflops(181)-nflops(82) 1232 1233 !Estimate different complements in dfpt_vtorho 1234 !dfpt_vtorho (1) (= vtorho3 (1,2) - vtorho3(2) - vtorho3:synchro ) 1235 ncount(118)=ncount(121) 1236 times(1:2,118)=times(1:2,124)-times(1:2,125)-times(1:2,166) 1237 ftimes(1:2,118)=ftimes(1:2,124)-ftimes(1:2,125)-ftimes(1:2,166) 1238 nflops(118)=nflops(124)-nflops(125)-nflops(166) 1239 1240 1241 1242 !Calculating Gigaflops for all cases 1243 do itim=1,mtim 1244 mflops(itim)=-2 1245 if(abs(ftimes(1,itim)) > tol10) then ! VALGRIND complains that here there is a jump on uninitialized values 1246 mflops(itim)=nflops(itim)*1.e-9/ftimes(1,itim) 1247 else 1248 mflops(itim)=-1 1249 end if 1250 end do 1251 1252 !Warning if the time is negative 1253 do itim=1,mtim 1254 if(times(1,itim)<-tol6 .or. times(2,itim)<-tol6 .or. ncount(itim)<-1 )then 1255 write(message, '(6a,i4,4a,es16.6,a,es16.6,a,i6,a,es16.6)' ) ch10,& 1256 & ' timana : WARNING -',ch10,& 1257 & ' One among cpu, wall and ncount is negative.',ch10,& 1258 & ' Timing section #',itim,', name : ',names(itim),ch10,& 1259 & ' CPU =',times(1,itim),', Wall=',times(2,itim),' ncount=',ncount(itim),' flops=',nflops(itim) 1260 call wrtout(std_out,message,'PERS') 1261 end if 1262 end do 1263 1264 !List of major independent code sections 1265 ABI_ALLOCATE(list,(mtim)) 1266 list(:)=0 1267 nlist=0 1268 do itim=1,mtim 1269 if(basic(itim)/=0)then 1270 nlist=nlist+1 1271 list(nlist)=itim 1272 end if 1273 end do 1274 1275 percent_limit=0.5_dp; if (timopt<0) percent_limit=0.0001_dp 1276 1277 !In case there is parallelism, report times for node 0 1278 !if (me==0 .and. nproc>1) then 1279 if (me==0) then 1280 1281 ! Find normalization to report timing as % total time 1282 cpunm=100._dp/tsec(1) 1283 wallnm=100._dp/tsec(2) 1284 1285 ! (0) Take care of major independent code sections for this account of node 0 timing 1286 1287 write(ount, '(a,a,a,a,/,a,a,a)' ) '-',ch10,& 1288 & '- For major independent code sections,',' cpu and wall times (sec),',& 1289 & '- as well as % of the time and number of calls for node 0',& 1290 & '-' 1291 1292 write(ount,"(3(a,i0),a)")& 1293 & "-<BEGIN_TIMER mpi_nprocs = ",nproc,", omp_nthreads = ",nthreads,", mpi_rank = ",me,">" 1294 1295 ! write(ount,"(2(a,f13.1))")"- tot_cpu_time = ",tsec(1), ", tot_wall_time = ",tsec(2) 1296 write(ount,"(2(a,f13.1))")"- cpu_time = ",my_tsec(1),", wall_time = ",my_tsec(2) 1297 write(ount,"(a)")"-" 1298 1299 write(ount, '(a,t34,a,t42,a,t50,a,t59,a,t65,a,t82,a,3x,a7,1x,a10)' )& 1300 & '- routine','cpu','%','wall','%',' number of calls ',' Gflops ', 'Speedup', 'Efficacity' 1301 write(ount,'(a,t35,a,t43,a,t51,a,t60,a,t66,a,t78,a)')& 1302 & '- ',' ',' ',' ',' ',' (-1=no count)' 1303 1304 ! Sort the list by decreasing CPU time 1305 do ii=1,nlist 1306 do ilist=1,nlist-1 1307 if (times(1,list(ilist))<times(1,list(ilist+1))) then 1308 temp_list=list(ilist) 1309 list(ilist)=list(ilist+1) 1310 list(ilist+1)=temp_list 1311 end if 1312 end do 1313 end do 1314 1315 subcpu=zero; subwal=zero; other_cpu=zero; other_wal=zero; nothers=0 1316 1317 do ilist=1,nlist 1318 isort = list(ilist) 1319 1320 if ( (times(1,isort)*cpunm > percent_limit .and. & 1321 & times(2,isort)*wallnm > percent_limit) .and. ncount(isort)/=0 ) then ! Timing analysis 1322 1323 write(ount,format01041)names(isort),& 1324 & times(1,isort),times(1,isort)*cpunm,times(2,isort),times(2,isort)*wallnm,ncount(isort),mflops(isort), & 1325 & times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 1326 1327 else 1328 nothers=nothers+1 1329 other_cpu=other_cpu+times(1,isort) 1330 other_wal=other_wal+times(2,isort) 1331 end if 1332 1333 subcpu=subcpu+times(1,isort) 1334 subwal=subwal+times(2,isort) 1335 end do 1336 1337 other_wal = other_wal + tol14 1338 write(entry_name,"(a,i0,a)")"others (",nothers,")" 1339 write(ount,format01041)entry_name,other_cpu,other_cpu*cpunm,other_wal,other_wal*wallnm,-1,-1.0, & 1340 & other_cpu/other_wal,other_cpu/other_wal/nthreads 1341 write(ount,"(a)")"-<END_TIMER>" 1342 1343 write(ount,'(a)' ) '-' 1344 subwal = subwal + tol14 1345 write(ount,01200) subcpu,subcpu*cpunm,subwal,subwal*wallnm,subcpu/subwal,subcpu/subwal/nthreads 1346 end if 1347 1348 !Now, gather all information 1349 call xmpi_sum(times,spaceworld,ierr) 1350 call xmpi_sum(ncount,spaceworld,ierr) 1351 call xmpi_sum(ftimes,spaceworld,ierr) 1352 call xmpi_sum(nflops,spaceworld,ierr) 1353 1354 if (me==0) then ! Only the world master writes 1355 1356 ! Find normalization to report timing as % total time 1357 cpunm=100._dp/tsec(1) 1358 wallnm=100._dp/tsec(2) 1359 1360 ! Calculating Gigaflops for all process 1361 do itim=1,mtim 1362 mflops(itim)=-2 1363 if(abs(ftimes(1,itim)) > tol10) then ! VALGRIND complains that here there is a jump on uninitialized values 1364 mflops(itim)=nflops(itim)*1.e-9/ftimes(1,itim) 1365 else 1366 mflops(itim)=-1 1367 end if 1368 end do 1369 1370 ! _______________________________________ 1371 1372 ! Write timing output for cpu times 1373 1374 ! (1) Take care of major independent code sections 1375 write(ount,'(/,a,/,a,/)' )& 1376 & '- For major independent code sections, cpu and wall times (sec),',& 1377 & '- as well as % of the total time and number of calls ' 1378 1379 write(ount,"(2(a,i0),a)")& 1380 & "-<BEGIN_TIMER mpi_nprocs = ",nproc,", omp_nthreads = ",nthreads,", mpi_rank = world>" 1381 1382 write(ount,"(2(a,f13.1))")"- cpu_time = ",tsec(1), ", wall_time = ",tsec(2) 1383 ! write(ount,"(2(a,f13.1))")"- my_cpu_time = ",my_tsec(1),", my_wall_time = ",my_tsec(2) 1384 write(ount,"(a)")"-" 1385 1386 write(ount,'(a,t35,a,t43,a,t51,a,t60,a,t66,a,t82,a,3x,a7,1x,a10)')& 1387 & '- routine ','cpu','%','wall','%', ' number of calls ',' Gflops ', & 1388 'Speedup', 'Efficacity' 1389 write(ount,'(a,t35,a,t43,a,t51,a,t60,a,t66,a,t78,a)')& 1390 & '- ',' ',' ',' ',' ',' (-1=no count)' 1391 1392 ! Sort the list by decreasing CPU time 1393 do ii=1,nlist 1394 do ilist=1,nlist-1 1395 if(times(1,list(ilist))<times(1,list(ilist+1)))then 1396 temp_list=list(ilist) 1397 list(ilist)=list(ilist+1) 1398 list(ilist+1)=temp_list 1399 end if 1400 end do 1401 end do 1402 1403 subcpu=zero; subwal=zero; other_cpu=zero; other_wal=zero; nothers=0 1404 1405 do ilist=1,nlist 1406 isort = list(ilist) 1407 if( (times(1,isort)*cpunm > percent_limit .and. & 1408 & times(2,isort)*wallnm> percent_limit) .and. ncount(isort)/=0 )then 1409 1410 write(ount,format01041)names(isort),& 1411 & times(1,isort),times(1,isort)*cpunm,times(2,isort),times(2,isort)*wallnm,ncount(isort),mflops(isort), & 1412 & times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 1413 else 1414 nothers=nothers+1 1415 other_cpu=other_cpu+times(1,isort) 1416 other_wal=other_wal+times(2,isort) 1417 end if 1418 subcpu=subcpu+times(1,isort) 1419 subwal=subwal+times(2,isort) 1420 end do 1421 1422 other_wal = other_wal + tol14 1423 write(entry_name,"(a,i0,a)")"others (",nothers,")" 1424 write(ount,format01041)entry_name,other_cpu,other_cpu*cpunm,other_wal,other_wal*wallnm,-1,-1.0, & 1425 & other_cpu/other_wal,other_cpu/other_wal/nthreads 1426 1427 write(ount,"(a)")"-<END_TIMER>" 1428 1429 subwal = subwal + tol14 1430 write(ount,01201) subcpu,subcpu*cpunm,subwal,subwal*wallnm,subcpu/subwal,subcpu/subwal/nthreads 1431 1432 ! (2) Partitionings 1433 if (timopt<0) then 1434 1435 npart=1000 1436 do ipart=1,npart 1437 list(:)=0 1438 select case(ipart) 1439 1440 case(1) 1441 list(:11)=(/1,41,42,43,44,45,640,46,49,50,mtim/) ; message='abinit ' 1442 case(2) 1443 list(:13)=(/640,641,642,700,132,84,301,401,501,650,643,644,mtim/) ; message='driver ' 1444 case(3) 1445 list(:13)=(/700,703,704,705,33,701,34,35,36,706,702,707,708/) ; message='gstateimg+gstate ' 1446 case(4) 1447 list(:19)=(/238,54,240,241,56,242,60,52,68,239,243,244,245,246,247,248,61,249,mtim/); message='scfcv ' 1448 case(5) 1449 list(:7)=(/940,941,942,943,944,945,mtim/) ; message= 'rhotov ' 1450 case(6) 1451 list(:22)=(/980,981,982,983,984,28,985,271,986,987,988,989,990,991,992,993,994,995,996,997,1620,mtim/) 1452 message= 'vtorho ' 1453 case(7) 1454 list(:15)=(/28,31,22,530,585,583,590,222,572,842,537,586,591,1600,mtim/) ; message='vtowfk ' 1455 case(8) 1456 if(abs(timopt)==3)then 1457 list(:11)=(/530,204,205,571,532,533,630,535,536,584,587/) ; message='lobpcgwf (abs(timopt)==3)' 1458 else if(abs(timopt)==4)then 1459 list(:8)=(/530,520,521,522,523,524,525,526/) ; message='lobpcgwf (abs(timopt)==4)' 1460 ! else 1461 ! list(:3)=(/530,204,205/) 1462 ! message='lobpcgwf (light analysis: for a deeper one, use abs(timopt)=3 or 4)' 1463 end if 1464 case(9) 1465 list(:4)=(/22,201,40,211/) ; message='cgwf ' 1466 case(10) 1467 list(:8)=(/132,133,134,135,136,137,138,141/) ; message='respfn ' 1468 case(11) 1469 list(:8)=(/141,142,143,144,120,146,147,mtim/) ; message='dfpt_looppert ' 1470 case(12) 1471 list(:9)=(/120,154,121,157,152,158,160,150,564/) ; message='dfpt_scfcv ' 1472 case(13) 1473 list(:9)=(/121,118,128,126,287,166,129,127,556/) ; message='dfpt_vtorho ' 1474 case(14) 1475 list(:9)=(/128,131,122,845,288,214,108,130,565/) ; message='dfpt_vtowfk ' 1476 case(15) 1477 list(:8)=(/122,140,202,197,212,227,228,844/) ; message='dfpt_cgwf ' 1478 case(16) 1479 list(:4)=(/200,841,221,98/) ; message='getghc ' 1480 case(17) 1481 list(:20)=(/801,840,841,842,843,844,845,846,847,848,849,850,851,852,853,854,855,856,857,858/) 1482 message='fourwf (upwards partitioning)' 1483 case(18) 1484 list(:5)=(/933,934,936,937,938/) ; message='outkss ' 1485 case(19) 1486 list(:14)=(/301,302,315,316,319,304,305,320,321,306,307,308,309,310/) 1487 message='screening ' 1488 case(20) 1489 list(:13)=(/401,402,403,404,405,406,407,408,409,421,423,424,425/); message='sigma ' 1490 case(21) 1491 list(:9)=(/431,432,433,434,435,445,440,441,442/) ; message='calc_sigc_me ' 1492 case(23) 1493 list(:11)=(/630,631,632,633,634,545,635,636,637,638,mtim/) ; message='prep_getghc ' 1494 case(24) 1495 list(:4)=(/539,856,547,548/) ; message='prep_fourwf ' 1496 case(25) 1497 list(:5)=(/570,231,232,581,mtim/) ; message='prep_nonlop ' 1498 case(26) 1499 list(:6)=(/790,791,792,793,794,795/) ; message='mkrho (upwards partitioning)' 1500 ! Disabled (temporarily ?) because the partitioning was not correct 1501 ! case(27);list(:17)=(/600,601,602,603,604,605,617,606,607,608,609,610,611,612,613,614,615/) 1502 ! message='vtorhorec ' 1503 case(28) 1504 list(:10)=(/650,651,653,654,655,656,658,659,660,661/) 1505 message='bethe_salpeter ' 1506 case(29) 1507 list(:8)=(/740,741,742,743,744,745,746,747/) ; message='suscep_stat ' 1508 case(30) 1509 list(:9)=(/750,751,848,849,753,756,859,757,755/) ; message='susk ' 1510 case(31) 1511 list(:8)=(/760,761,764,861,871,765,862,872/) ; message='suskmm ' 1512 case(32) 1513 list(:8)=(/710,711,712,713,714,715,716,717/) ; message='inwffil ' 1514 case(33) 1515 list(:10)=(/720,721,722,723,724,725,726,727,67,mtim/) ; message='wfsinp ' 1516 case(34) 1517 list(:5)=(/770,771,772,272,290/) ; message='initwf ' 1518 case(35) 1519 list(:9)=(/780,781,782,783,784,785,786,291,292/) ; message='newkpt ' 1520 case(36) 1521 list(:8)=(/93,901,902,903,904,905,268,mtim/) ; message='newvtr ' 1522 case(37) 1523 list(:2)=(/94,269/) ; message='newrho ' 1524 case(38) 1525 list(:11)=(/9,260,261,262,263,264,265,266,267,268,269/) ; message=' fourdp (upwards partitioning)' 1526 case(39) 1527 list(:8)=(/250,251,252,253,254,255,256,257/) ; message='afterscfloop ' 1528 case(40) 1529 list(:5)=(/910,911,912,913,914/) ; message='forstr ' 1530 case(41) 1531 list(:10)=(/920,921,927,922,923,926,924,65,925,mtim/) ; message='forstrnps ' 1532 case(42) 1533 list(:4)=(/670,671,672,673/) ; message='exc_build_ham ' 1534 case(43) 1535 list(:7)=(/680,681,682,683,684,685,686/) ; message='exc_build_block' 1536 case(44) 1537 list(:8)=(/690,691,692,693,694,695,696,697/) ; message='exc_haydock_driver ' 1538 case(45) 1539 list(:20)=(/950,951,952,953,954,955,956,957,958,959,960,961,962,963,964,965,966,967,968,969/) 1540 message='outscfcv ' 1541 case(46) 1542 list(:8)=(/620,621,622,623,624,625,626,627/) ; message='dmft ' 1543 case(47) 1544 list(:9)=(/1001,1002,1003,1004,1005,1006,1007,1008,1009/) 1545 message='initberry ' 1546 case(50) 1547 list(:12)=(/1500,1501,1502,1503,1504,1505,1506,1507,1508,1509,1510,1511/) ; message='hartreefock ' 1548 case(60) 1549 list(:13) = (/1600,1607,1630,1631,1632,1601,1603,1604,1605,1606,1608,1609,1610/) 1550 message = 'chebfi' 1551 case(61) 1552 list(:3) = (/1620,1621,1622/) 1553 message = 'mkinvovl' 1554 case(70) 1555 list(:5)=(/1701,1702,1703,1721,1722/) 1556 message='gwls GW code' 1557 case(71) 1558 list(:16)=(/1703,1704,1705,1706,1707,1708,1709,1710,1711,1712,1713,1714,1715,1716,1717,1718/) 1559 message='gwls: compute_correlations_shift_lanczos' 1560 case(72) 1561 list(:10)=(/1724,1725,1726,1727,1728,1729,1730,1731,1732,1733/) 1562 message='gwls: Applying the susceptibility Pk' 1563 case(73) 1564 list(:7)=(/1734,1735,1736,1737,1738,1739,1740/) 1565 message='gwls: Applying the model susceptibility Pk_model' 1566 case(74) 1567 list(:7)=(/1741,1742,1743,1744,1745,1746,1747/) 1568 message='gwls: computing the matrix elements of eps_model^{-1}(w) -1 ' 1569 case(75) 1570 list(:12)=(/1650,1651,1652,1653,1654,1655,1656,1657,1658,1659,1660,1661/) 1571 message='lobpcgwf2 core engine ' 1572 case(76) 1573 list(:18)=(/1670,1671,1672,1673,1674,1675,1676,1677,1678,1679,1680,1681,1682,1683,1684,1685,1686,1687/) 1574 message='low-level xgBlock type ' 1575 case(77) 1576 list(:5)=(/1690,1691,1692,1693,1694/) 1577 message='low-level xgScalapack type ' 1578 case default 1579 cycle ! This allows to disable temporarily some partitionings 1580 1581 end select 1582 1583 nlist=0 1584 do itim=1,mtim 1585 if(list(itim)/=0)then 1586 nlist=nlist+1 1587 else 1588 exit 1589 end if 1590 end do 1591 1592 if(nlist==0)then 1593 cycle 1594 end if 1595 1596 if(ncount(list(1))/=0)then 1597 write(ount,'(/,a,a)')' Partitioning of ',trim(message) 1598 subcpu=zero 1599 subwal=zero 1600 do ilist=1,nlist 1601 isort = list(ilist) 1602 ! When the LAST item is mtim, a complement is evaluated (count number set to -1) 1603 if(ilist==nlist .and. list(nlist)==mtim)then 1604 times(1,mtim)=times(1,list(1))-subcpu 1605 times(2,mtim)=times(2,list(1))-subwal 1606 ncount(mtim)=-1 1607 ftimes(1,mtim)=zero 1608 mflops(mtim)=0 1609 #if defined HAVE_TEST_TIME_PARTITIONING 1610 if(times(2,mtim)>1.2d0 .and. wallnm*times(2,mtim)>3.d0)then 1611 write(ount, '(3a,es16.6,4a,es16.6,2a)')& 1612 & ' Note : the partitioning does not work well for this routine.',ch10,& 1613 & ' The (other) Wall time ',times(2,mtim),ch10,& 1614 & ' is bigger than 1.2 secs. ',ch10,& 1615 & ' The (other) Wall time percentage ',wallnm*times(2,mtim),ch10,& 1616 & ' is bigger than 3% ' 1617 else if (times(2,mtim)<0.2d0 .and. wallnm*times(2,mtim)<-0.2d0)then 1618 write(ount, '(3a,es16.6,2a)')& 1619 & ' Note : the partitioning does not work well for this routine.',ch10,& 1620 & ' The (other) Wall time percentage ',wallnm*times(2,mtim),ch10,& 1621 & ' is negative ' 1622 end if 1623 #endif 1624 end if 1625 if(ncount(isort)/=0)then 1626 if(times(2,isort)*wallnm>0.02d0 .or. ilist==1)then ! Does not write a slot if the wall time ratio is below a threshold 1627 if ( times(2,isort) < 0.0001 ) times(2,isort) = -1.d0 1628 write(ount,format01040)names(isort),& 1629 & times(1,isort),times(1,isort)*cpunm,& 1630 & times(2,isort),times(2,isort)*wallnm,ncount(isort), & 1631 & times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 1632 end if 1633 if(ilist/=1)then 1634 subcpu=subcpu+times(1,isort) 1635 subwal=subwal+times(2,isort) 1636 else 1637 write(ount, '(a)' ) ' ' 1638 end if 1639 end if 1640 end do 1641 1642 subwal = subwal + tol14 1643 write(ount, 01201 ) subcpu,subcpu*cpunm,subwal,subwal*wallnm, subcpu/subwal,subcpu/subwal/nthreads 1644 #ifdef HAVE_TEST_TIME_PARTITIONING 1645 if( wallnm*abs(subwal-times(2,list(1)))>1.d0 .and. abs(subwal-times(2,list(1)))>0.2d0 )then 1646 write(ount, '(3a,es16.6,2a,es16.6,4a,es16.6,2a,es16.6,6a,i4)')& 1647 & ' Note : the partitioning does not work well for this routine.',ch10,& 1648 & ' The subtotal Wall time ',subwal,ch10,& 1649 & ' differs from the total Wall time ',times(2,list(1)),ch10,& 1650 & ' by more than 0.2 secs.',ch10,& 1651 & ' The subtotal Wall time percentage ',wallnm*subwal,ch10,& 1652 & ' differs from the total Wall time %',wallnm*times(2,list(1)),ch10,& 1653 & ' by more than 1%. ',ch10,& 1654 & ' The partitioning might not have been coded properly.',ch10,& 1655 & ' nlist=',nlist 1656 do ilist=1,nlist 1657 write(ount, '(a,i4,i4,es16.6,i8)' )& 1658 & ' ilist,list(ilist),wallnm*times(2,list(ilist)),ncount(list(ilist))=',& 1659 & ilist,isort,wallnm*times(2,isort),ncount(isort) 1660 end do 1661 end if 1662 #endif 1663 end if 1664 1665 end do ! End of loop on partitionings 1666 1667 ! For parallel case 1668 if(xmpi_paral==1)then 1669 write(ount, '(a,/,a)' )'-','-Synchronisation (=leave_test) and MPI calls ' 1670 nlist=14 1671 list(:14)=(/48,61,62,63,64,65,66,67,71,85,86,543,544,787/) 1672 subcpu=zero; subwal=zero 1673 if(ncount(list(1))/=0)then 1674 do ilist=1,nlist 1675 isort = list(ilist) 1676 ! 1677 if (ncount(isort)/=0) then 1678 write(ount,format01040)names(isort),& 1679 & times(1,isort),times(1,isort)*cpunm,& 1680 & times(2,isort),times(2,isort)*wallnm,ncount(isort), & 1681 & times(1,isort)/(tol14+times(2,isort)),times(1,isort)/(times(2,isort)+tol14)/nthreads 1682 1683 if(ilist/=1)then 1684 subcpu=subcpu+times(1,isort) 1685 subwal=subwal+times(2,isort) 1686 else 1687 write(ount, '(a)' ) '-' 1688 end if 1689 end if !ncount 1690 ! 1691 end do !ilist 1692 1693 subwal = subwal + tol14 1694 write(ount, 01200 ) subcpu,subcpu*cpunm,subwal,subwal*wallnm, subcpu/subwal,subcpu/subwal/nthreads 1695 end if !ncount 1696 end if !xmpi_paral 1697 1698 nlist=23 1699 list(:23)=(/47,49,51,801,72,73,74,77,78,79,97,82,87,88,436,437,438,439,804,805,331,332,333/) 1700 flag_write=1 1701 do ilist=1,nlist 1702 isort = list(ilist) 1703 if(ncount(isort)/=0)then 1704 if(flag_write==1)then 1705 write(ount, '(/,a)' ) ' Additional information' 1706 flag_write=0 1707 end if 1708 write(ount,format01040)names(isort),& 1709 & times(1,isort),times(1,isort)*cpunm,times(2,isort),times(2,isort)*wallnm,ncount(isort), & 1710 & times(1,isort)/(tol14+times(2,isort)),times(1,isort)/(tol14+times(2,isort))/nthreads 1711 end if 1712 end do 1713 1714 nlist=23 1715 list(:23)=(/550,551,552,553,554,555,556,558,559,560,561,562,563,564,565,566,567,593,594,595,596,597,598/) 1716 flag_write=1 1717 do ilist=1,nlist 1718 isort = list(ilist) 1719 if(ncount(isort)/=0)then 1720 if(flag_write==1)then 1721 write(ount, '(/,a)' ) ' Additional information about PAW segments' 1722 flag_write=0 1723 end if 1724 write(ount,format01040)names(isort),& 1725 & times(1,isort),times(1,isort)*cpunm,times(2,isort),times(2,isort)*wallnm,ncount(isort), & 1726 & times(1,isort)/(tol14+times(2,isort)),times(1,isort)/(tol14+times(2,isort))/nthreads 1727 end if 1728 end do 1729 1730 ! The detailed analysis cannot be done in the multidataset mode 1731 if(ndtset<2)then 1732 write(ount, '(/,/,a,/,a,/,a)' ) & 1733 & ' Detailed analysis of some time consuming routines ',& 1734 & ' tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata',& 1735 & ' (sec) (msec) (microsec)' 1736 nlist=8 1737 list(:8)=(/802,803,9,75,76,77,210,11/) 1738 do ilist=1,nlist 1739 isort = list(ilist) 1740 if(ncount(isort)/=0)then 1741 write(ount, '(a,a24,f12.3,i10,f12.3,i10,f12.3)' )'- ',names(isort),& 1742 & times(1,isort),ncount(isort),& 1743 & 1000.0_dp*times(1,isort)/dble(ncount(isort)),ndata(isort),& 1744 & 1000000.0_dp*times(1,isort)/dble(ncount(isort)*dble(ndata(isort))) 1745 else 1746 write(ount, '(a,a24,f12.3,i10)' )'- ',names(isort),& 1747 & times(1,isort),ncount(isort) 1748 end if 1749 end do !ilist 1750 else 1751 write(ount,'(/,a)') ' timana : in multi dataset mode, the more detailed analysis is not done.' 1752 end if !ndtset 1753 1754 end if ! End the condition of timopt<0 1755 1756 end if ! me==0 1757 1758 ABI_DEALLOCATE(list) 1759 1760 end subroutine timana