TABLE OF CONTENTS
ABINIT/m_timana [ Modules ]
NAME
m_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) 1998-2024 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 .
SOURCE
19 #if defined HAVE_CONFIG_H 20 #include "config.h" 21 #endif 22 23 #include "abi_common.h" 24 25 module m_timana 26 27 use defs_basis 28 use m_abicore 29 use m_xmpi 30 use m_xomp 31 32 use m_time, only : time_accu, timab, TIMER_SIZE 33 use defs_abitypes, only : MPI_type 34 35 implicit none 36 37 private
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.
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
SOURCE
132 subroutine timana(mpi_enreg,natom,nband,ndtset,nfft,nkpt,npwtot,nsppol,timopt) 133 134 !Arguments ------------------------------------ 135 !scalars 136 integer,intent(in) :: natom,ndtset,nfft,nkpt,nsppol,timopt 137 type(MPI_type),intent(in) :: mpi_enreg 138 !arrays 139 integer,intent(in) :: nband(nkpt*nsppol),npwtot(nkpt) 140 141 !Local variables------------------------------- 142 !scalars 143 integer :: aslot,bslot,cslot,flag_count,flag_write,ierr,ii,ikpt,ipart 144 integer :: ilist,isort,islot,isppol,itim,itimab,ltimab,maxii,me 145 integer :: npart,nlist,nothers,nproc,nthreads,return_ncount 146 integer(i8b) :: nbdmean,npwmean,npwnbdmean 147 integer :: spaceworld,temp_list,totcount,tslot,utimab,ount 148 real(dp) :: cpunm,lflops,other_cpu,other_wal,percent_limit,subcpu,subwal,timab_cpu,timab_wall,wallnm 149 character(len=500) :: msg 150 !arrays 151 integer(i8b) :: basic(TIMER_SIZE),ndata(TIMER_SIZE),tslots(TIMER_SIZE) 152 integer :: ncount(TIMER_SIZE) 153 integer,allocatable :: list(:) 154 real(dp) :: ftimes(2,TIMER_SIZE),ftsec(2),mflops(TIMER_SIZE),nflops(TIMER_SIZE),times(2,TIMER_SIZE),tsec(2),my_tsec(2) 155 character(len=32) :: names(-1:TIMER_SIZE),entry_name 156 character(len=*),parameter :: format01040 ="('- ',a32,f15.3,f6.1,f14.3,f6.1,i15,16x,f7.2,1x,f10.2)" 157 character(len=*),parameter :: format01041 ="('- ',a32,f15.3,f6.1,f14.3,f6.1,i15,3x,g12.3,1x,f7.2,1x,f10.2)" 158 character(len=*),parameter :: format_head1="(a,t46,a,t54,a,t65,a,t72,a,t80,a,t96,a,3x,a7,1x,a10)" 159 character(len=*),parameter :: format_head2="(a,t46,a,t54,a,t65,a,t72,a,t80,a,t92,a)" 160 161 ! ************************************************************************* 162 163 01200 format( '- subtotal ',f18.3,f6.1,f14.3,f6.1,31x,f7.2,1x,f10.2) 164 01201 format(/,'- subtotal ',f18.3,f6.1,f14.3,f6.1,31x,f7.2,1x,f10.2) 165 166 ount = ab_out 167 168 call timab(49,1,tsec) 169 170 !The means are computed as integers, for later compatibility 171 nbdmean=0; npwmean=0; npwnbdmean=0 172 do isppol=1,nsppol 173 do ikpt=1,nkpt 174 npwmean=npwmean+npwtot(ikpt) 175 npwnbdmean=npwnbdmean+npwtot(ikpt)*nband(ikpt+(isppol-1)*nkpt) 176 nbdmean=nbdmean+nband(ikpt+(isppol-1)*nkpt) 177 end do 178 end do 179 180 ! initialize ftime, valgrind complains on line 832 = sum up of all Gflops 181 ftimes=zero 182 183 npwmean=int(dble(npwmean)/dble(nkpt*nsppol)) 184 npwnbdmean=int(dble(npwnbdmean)/dble(nkpt*nsppol)) 185 nbdmean=int(dble(nbdmean)/dble(nkpt*nsppol)) 186 187 !List of timed subroutines, eventual initialisation of the number of data, and declaration of a slot as being "basic" 188 !Channels 1 to 299 are for optdriver=0 (GS), 1 (RF) and 2 (Suscep), at random 189 !Channels 300 to 399 are for optdriver=3 (Screening) 190 !Channels 400 to 499 are for optdriver=4 (Sigma) 191 !Channels 500 to 529 are for optdriver=5 (Nonlinear) 192 !Channels 530 to 549 are for various counters 193 !Channels 550 to 599 are for PAW 194 !Channels 600 to 619 are for Recursion Method 195 !Channels 620 to 639 are for DMFT 196 !Channels 650 to 699 are for bethe_salpeter code. 197 !Channels 700 to 799 are for optdriver=0 (again ...) 198 !Channels 800 to 899 are for the detailed analysis of fourwf 199 !Channels 900 to 1499 are for optdriver=0 (again ...) 200 !Channels 1500 to 1599 are for Hartree-Fock. 201 !Channels 1700 to 1747 are for GWLS. 202 203 names(1:TIMER_SIZE)='*** ' 204 !Basic slots are not overlapping. Their sum should cover most of the code. 205 !WARNING : the slots from 1 to 99 should be avoided in the future ... They are hard to track. 206 basic(1:TIMER_SIZE)=0 207 names(1)='abinit ' 208 names(5)='ewald ' ; basic(5)=1 209 names(6)='setsym ' ; basic(6)=1 210 names(9)='fourdp ' ; basic(9)=1 ; ndata(9)=nfft 211 names(10)='hartre ' 212 names(11)='xc:pot/=fourdp '; basic(11)=1; ndata(11)=nfft*nsppol 213 names(12)='mkcore '; basic(12)=1 214 names(13)='mkresi ' 215 names(14)='rwwf '; basic(13)=1 216 names(15)='pspini '; basic(15)=1 217 names(16)='mkffnl '; basic(16)=1 218 names(17)='symrhg(no FFT) '; basic(17)=1 219 names(19)='inwffil ' 220 221 names(22)='cgwf ' 222 names(23)='kpgsph '; basic(23)=1 ! Actually, should not be basic ... too complicated, too much overlap ... 223 names(28)='vtowfk ' 224 names(30)='vtowfk (afterloop) ' 225 names(31)='vtowfk (1) '; basic(31)=1 226 names(37)='stress '; basic(37)=1 ! Actually, should not be basic ! 227 names(38)='ewald2 (+vdw_dftd) '; basic(38)=1 228 names(39)='vtowfk (loop) ' 229 names(40)='cgwf-O(npw) ' 230 names(47)='ingeo/symgroup ' 231 names(48)='communic.MPI ' 232 names(49)='timana(1) ' 233 names(50)='timing timab '; basic(50)=1 234 names(51)='total timab ' 235 names(53)='forces-mkcore ' 236 names(54)='scfcv_core(1) ' 237 names(55)='stress-mkcore ' 238 names(57)='rhotov ' 239 names(59)='energy ' 240 names(61)='dfpt_scfcv : synchro ' 241 names(62)='kpgio :synchro ' 242 names(63)='mkrho :synchro ' 243 names(64)='strkin:synchro ' 244 names(65)='forstrnps:synchr ' 245 names(66)='vtorho:synchro '; basic(66)=1 246 names(67)='wfsinp:synchro ' 247 names(69)='forces '; basic(69)=1 ! Actually, should not be basic ! 248 names(70)='vtorho(symrhg) ' 249 names(71)='mkrho :MPIrhor ' 250 names(72)='mklocl(2) ' 251 names(73)='status '; basic(73)=1 252 names(74)='newocc ' 253 names(75)='nonlop(apply) '; basic(75)=1; ndata(75)=npwmean*natom 254 names(76)='nonlop(forces) '; basic(76)=1; ndata(76)=npwmean*natom 255 names(77)='nonlop(forstr) '; basic(77)=1; ndata(77)=npwmean*natom 256 names(78)='nonlop(dyfrnl) ' 257 names(79)='nonlop(ddk) ' 258 names(80)='etotfor/=forces ' 259 names(81)='xc:pot ' ! rhotoxc_coll, except the call to hartre.f 260 names(82)='xc:fourdp ' 261 names(83)='newvtr/rho(3):io '; basic(83)=1 262 names(84)='suscep ' 263 names(85)='suscep:MPI '; basic(85)=1 264 names(86)='suscep:synchro '; basic(86)=1 265 names(87)='suskXX:loop(1) ' 266 names(88)='suskXX:loop(2) ' 267 names(89)='suscep:other ' 268 names(90)='dielmt '; basic(90)=1 269 names(91)='setvtr ' 270 names(92)='setvtr:mkcore ' 271 names(93)='newvtr ' 272 names(94)='newrho ' 273 names(95)='tddft ' 274 names(96)='dieltcel '; basic(96)=1 275 names(97)='nonlop(total) ' 276 277 names(101)='abinit(init,iofn1,herald) '; basic(101)=1 278 names(102)='get_dtsets_pspheads '; basic(102)=1 279 names(103)='abinit(outvars) '; basic(103)=1 280 names(104)='abinit(chkinp,chkvars) '; basic(104)=1 281 names(105)='abinit(after driver) '; basic(105)=1 282 283 names(111)='dfpt_nstdy ' 284 names(112)='dfpt_nstwf ' 285 names(113)='dfpt_vtowfk(contrib) '; basic(113)=1 286 names(118)='dfpt_vtorho (1) '; basic(118)=1 287 names(120)='dfpt_scfcv ' 288 names(121)='dfpt_vtorho ' 289 names(122)='dfpt_cgwf ' 290 names(124)='dfpt_vtorho (1)(2) ' 291 names(125)='dfpt_vtorho (2) ' 292 names(126)='dfpt_vtorho-kpt loop '; basic(126)=1 293 names(127)='dfpt_vtorho (4) ' 294 names(128)='dfpt_vtowfk ' 295 names(129)='dfpt_vtorho:MPI '; basic(129)=1 296 names(130)='dfpt_vtowfk (3) '; basic(130)=1 297 names(131)='dfpt_vtowfk (1) '; basic(131)=1 298 names(132)='respfn ' 299 names(133)='respfn(kpgio) ' 300 names(134)='respfn(pspini) ' 301 names(135)='respfn(inwffil) ' 302 names(136)='respfn(frozen) ' 303 names(137)='respfn(dfpt_dyxc1+bef.dfpt_lop) ' 304 names(138)='respfn(after dfpt_loper) ' 305 names(139)='dfpt_vtowfk (loop) ' 306 names(140)='dfpt_cgwf-O(npw) '; basic(140)=1 307 names(141)='dfpt_loper ' 308 names(142)='dfpt_loper(kpgio) ' 309 names(143)='dfpt_loper(getmpw) ' 310 names(144)='dfpt_loper(inwffil) ' 311 names(146)='dfpt_loper(outwf) ' 312 names(147)='dfpt_loper(eig2tot) ' 313 names(148)='eig2tot '; basic(148)=1 314 names(150)='dfpt_nselt/nstdy/nstpaw ' 315 names(152)='dfpt_scfcv-scprqt ' 316 names(154)='dfpt_scfcv (1) '; basic(154)=1 317 names(157)='dfpt_rhotov ' 318 names(158)='dfpt_newvtr ' 319 names(159)='d2frnl ' 320 names(160)='dfpt_scfcv (6) ' 321 names(161)='dfpt_nstdy:synchro '; basic(161)=1 322 names(166)='dfpt_vtorho:synchro '; basic(166)=1 323 names(181)='dfpt_mkvxc ' 324 names(182)='dfpt_dyxc1 '; basic(182)=1 325 !names(184)='dfpt_dyxc1(analysis) ' 326 327 names(191)='invars2 ' 328 names(192)='inkpts ' 329 names(193)='fresid ' 330 331 names(195)='getgh1c_setup'; basic(195) = 1 332 names(196)='getgh1c'; basic(196) = 1 333 names(197)='getgh1c%dfpt_cgwf ' 334 names(198)='getgh1c%dfpt_nstwf ' 335 names(199)='getgh1c%dfpt_nstpaw ' 336 337 names(210)='projbd '; basic(210)=1; ndata(210)=npwnbdmean 338 names(211)='projbd%cgwf ' 339 names(212)='projbd%dfpt_cgwf ' 340 names(213)='projbd%dfpt_nstpaw ' 341 names(214)='corrmetalwf1%dfpt_vtowfk ' 342 343 names(220)='nonlop%(other) ' 344 names(221)='nonlop%getghc ' 345 names(222)='nonlop%vtowfk ' 346 names(223)='nonlop%energy ' 347 names(224)='nonlop%forstrnps ' 348 names(225)='nonlop%dfpt_nstwf ' 349 names(226)='nonlop%d2frnl ' 350 names(227)='nonlop%dfpt_cgwf !2 ' 351 names(228)='nonlop%dfpt_cgwf !5 ' 352 names(229)='nonlop%outkss ' 353 names(230)='nonlop%vtowfk(rhoij) ' 354 names(231)='nonlop%prep_nonl%vtowfk ' 355 names(232)='nonlop%prep_nonl%forstrn ' 356 names(233)='nonlop%appinvovl ' 357 names(234)='nonlop%prep_nonl%energy ' 358 names(235)='nonlop%getchc '; basic(235)=1 359 names(236)='nonlop%getcsc '; basic(236)=1 360 names(237)='nonlop%fock_getghc '; basic(237)=1 361 362 names(250)='afterscfloop ' 363 names(251)='afterscfloop(wvl) ' 364 names(252)='afterscfloop(pol/magn) ' 365 names(253)='afterscfloop(grad/lapl) ' 366 names(254)='afterscfloop(kin.en.den) ' 367 names(255)='afterscfloop(elf) ' 368 names(256)='afterscfloop(forstr) ' 369 names(257)='afterscfloop(final) ' 370 371 names(270)='rwwf%(other) ' 372 names(271)='rwwf%vtorho ' 373 names(272)='rwwf%initwf(GS) ' 374 names(273)='rwwf%energy ' 375 names(274)='rwwf%wfsinp(GS) ' 376 names(275)='rwwf%mkrho ' 377 names(276)='rwwf%outwf ' 378 names(277)='rwwf%strnps ' 379 names(278)='rwwf%tddft ' 380 names(279)='rwwf%suscep ' 381 names(281)='rwwf%wfsinp(RF) ' 382 names(282)='rwwf%mkrho2 ' 383 names(283)='rwwf%outwf2 ' 384 names(284)='rwwf%dfpt_dyfnl ' 385 names(285)='rwwf%dfpt_mkrho ' 386 names(286)='rwwf%dfpt_nstwf ' 387 names(287)='rwwf%dfpt_vtorho ' 388 names(288)='rwwf%dfpt_vtowfk ' 389 names(289)='rwwf%dfpt_nstdy ' 390 names(290)='rwwf%initwf(RF) ' 391 names(291)='rwwf%newkpt(GS) ' 392 names(292)='rwwf%newkpt(RF) ' 393 394 ! wfd 395 names(300)='wfd_read_wfk '; basic(300) = 1 396 397 names(301)='screening ' 398 names(302)='screening(init1) ' 399 names(304)='screening(KS=>QP[wfrg]) ' 400 names(305)='screening(density) ' 401 names(306)='screening(q-loop,init ) ' 402 names(307)='screening(cchi0q0) ' 403 names(308)='screening(cchi0) ' 404 names(309)='screening(q-loop,end) ' 405 names(310)='screening(wrt scr files) ' 406 names(315)='screening(pawin) ' 407 names(316)='screening(wfs) ' 408 names(319)='screening(1) ' 409 names(320)='screening(paw) '; basic(320)=1 410 names(321)='screening(2) ' 411 412 names(331)='cchi0 ' 413 names(332)='cchi0(rho_tw_g) ' 414 names(333)='cchi0(assembly) ' 415 416 names(350)='getghc ' 417 names(351)='getghc%cgwf ' 418 names(352)='getghc%dfpt_cgwf ' 419 names(353)='getghc%mkresi ' 420 names(354)='getghc%kss_ddiago ' 421 names(355)='getghc%lobpcgwf ' 422 names(356)='getghc%prep_getghc ' 423 names(357)='getghc%other lobpcg ' 424 names(358)='getghc%update_mmat ' 425 names(359)='getghc(/=fourXX,nonlop,fock_XX) '; basic(359)=1 426 names(360)='getghc(fock_XX) ' 427 428 429 names(401)='sigma ' 430 names(402)='sigma(Init1) ' 431 names(403)='setup_sigma ' 432 names(404)='sigma(rdkss) ' 433 names(405)='sigma(Init2) ' 434 names(406)='sigma(make_vhxc) ' 435 names(407)='sigma(vHxc_me) ' 436 names(408)='sigma(hqp_init) ' 437 names(409)='sigma(getW) ' 438 names(410)='sigma/=fourdp '; basic(410)=1 439 440 names(421)='sigma(calc_sigx_me) ' 441 names(423)='sigma(cohsex_me) ' 442 names(424)='sigma(calc_sigc_me) ' 443 names(425)='sigma(solve_dyson) ' 444 names(426)='sigma(finalize) ' 445 446 names(430)='calc_sigx_me ' 447 448 names(431)='calc_sigc_me ' 449 names(432)='calc_sigc_me(Init) ' 450 names(433)='calc_sigc_me(Init spin) ' 451 names(434)='calc_sigc_me(Init q) ' 452 names(435)='calc_sigc_me(eet_sigma) ' 453 names(436)='calc_sigc_me(1) ' 454 names(437)='calc_sigc_me(rho_tw_g) ' 455 names(438)='calc_sigc_me(2) ' 456 names(439)='calc_sigc_me(sigma_me) ' 457 names(440)='calc_sigc_me(wfd_barrier ' 458 names(441)='calc_sigc_me(xmpi_sum) ' 459 names(442)='calc_sigc_me(final ops) ' 460 names(443)='calc_sigc_me(ac_lrk_appl) ' 461 names(444)='calc_sigc_me(ac_lrk_diag) ' 462 463 names(445)='calc_sigc_me(loop) ' 464 465 names(490)='solve_dyson ' 466 names(491)='cohsex_me ' 467 468 names(501)='nonlinear ' 469 names(502)='pead_nl_loop ' 470 names(503)='dfptnl_loop ' 471 names(511)='dfptnl_mv '; basic(511)=1 472 names(512)='pead_nl_resp '; basic(512)=1 473 names(513)='dfptnl_pert ' 474 names(514)='rf2_init ' 475 476 names(520)='lobpcgwf(init) '; if(abs(timopt)==4)basic(520)=1 477 names(521)='lobpcgwf(bef.getghc 1 '; if(abs(timopt)==4)basic(521)=1 478 names(522)='lobpcgwf(aft.getghc 1 '; if(abs(timopt)==4)basic(522)=1 479 names(523)='lobpcgwf(bef.getghc 2 '; if(abs(timopt)==4)basic(523)=1 480 names(524)='lobpcgwf(aft.getghc 2 '; if(abs(timopt)==4)basic(524)=1 481 names(525)='lobpcgwf(aft.loop) '; if(abs(timopt)==4)basic(525)=1 482 names(526)='lobpcgwf(prep-getghc) ' 483 484 names(530)='lobpcgwf ' 485 names(532)='xgemm%lobpcg ' 486 names(533)='xmpi_sum%lobpcg ' 487 names(535)='xorthon-xtrsm ' 488 names(536)='xprecon%lobpcg ' 489 names(537)='prep_fourwf%vtow ' 490 names(538)='prep_fourwf%mkrh ' 491 names(539)='prep_fourwf ' 492 493 names(540)='sg_fourwf%fourwf ' 494 names(541)='back_wf%sg_fourw ' 495 names(542)='forw_wf%sg_fourw ' 496 names(543)='alltoall%back_wf ' 497 names(544)='alltoall%forw_wf ' 498 names(545)='prep_getghc(alltoall) ' 499 names(547)='alltoall%prep_fo ' 500 names(548)='allgather%prep_f ' 501 names(549)='symrhg%mkrho ' 502 503 names(550)='forces:pawatm2ff ' 504 names(551)='stress:pawatm2ff ' 505 names(552)='setvtr:pawatm2ff ' 506 names(553)='pawinit '; basic(553)=1 507 names(554)='vtowfk:rhoij ' 508 names(555)='vtorho:pawmkrhoij '; basic(555)=1 509 names(556)='pawmkrho '; basic(556)=1 510 names(557)='pawmkrho:symrhoij '; basic(557)=1 511 names(558)='scfcv_core:mknhat ' 512 names(559)='nhatgrid '; basic(559)=1 513 names(560)='pawdenpot '; basic(560)=1 514 names(561)='pawdij/symdij '; basic(561)=1 515 names(562)='respfn:pawatm2ff '; basic(562)=1 516 names(563)='dfpt_dyfro:pawatm2ff '; basic(563)=1 517 names(564)='dfpt_scfcv:dfpt_mknhat '; basic(564)=1 518 names(565)='getgsc ' 519 names(566)='dfpt_nstpaw '; basic(566)=1 520 names(567)='pawnstd2e ' 521 names(568)='stress%strhar ' 522 523 names(570)='prep_nonlop ' 524 names(572)='prep_nonlop%vtowfk ' 525 names(573)='prep_nonlop%forstrnps ' 526 527 names(575)='prep_bandfft_tabs '; basic(575)=1 528 529 names(578)='vtowfk(cprj_rotate) ' 530 names(581)='prep_nonlop(alltoall) ' 531 names(583)='vtowfk(pw_orthon) ' 532 names(584)='xcopy%lobpcg ' 533 names(585)='vtowfk(subdiago) ' 534 names(586)='vtowfk(nonlocalpart) ' 535 names(587)='zheegv-dsyegv ' 536 537 names(588)='vtowfk(ssdiag) '; basic(588)=1 538 names(589)='vtowfk(contrib) '; basic(589)=1 539 names(590)='vtowfk(2) ' 540 names(591)='vtowfk(3) ' 541 542 names(593)='set_paw_pert ' 543 names(594)='get_exchange_atom ' 544 names(595)='pawrhoij_redistribute ' 545 names(596)='paw_ij_redistribute ' 546 names(597)='paw_an_redistribute ' 547 names(598)='pawfgrtab_redistribute ' 548 549 names(600)='vtorhorec ' 550 names(601)='Definitions ' 551 names(602)='getngrec ' 552 names(603)='green_kernel ' 553 names(604)='transgrid (c->f) ' 554 names(605)='recursion (other) ' 555 names(606)='recursion (den) ' 556 names(607)='recursion (cuda) ' 557 names(608)='recursion_nl ' 558 names(609)='fermisolverec ' 559 names(610)='entropyrec ' 560 names(611)='gran_potrec ' 561 names(612)='nonlocal-energy ' 562 names(613)='sync. cpu (wait) ' 563 names(614)='sync. gpu (wait) ' 564 names(615)='vn_nl_rec ' 565 names(616)='null recursion ' 566 names(617)='recursion (other_cuda) ' 567 568 names(620)='datafordmft ' 569 names(621)='initialize dmft loop ' 570 names(622)='impurity_solve ' 571 names(623)='Dyson ' 572 names(624)='compute_green ' 573 names(625)='integrate_green ' 574 names(626)='dmft-other ' 575 names(627)='Print/Read self ' 576 577 names(630)='prep_getghc ' 578 names(631)='prep_getghc(before if) ' 579 names(632)='prep_getghc(bef. getghc) ' 580 names(633)='prep_getghc(betw getghc) ' 581 names(634)='prep_getghc(aft. getghc) ' 582 names(635)='prep_getghc(getghc - 1 ) ' 583 names(636)='prep_getghc(getghc - 2 ) ' 584 names(637)='prep_getghc(getghc - 3 ) ' 585 names(638)='prep_getghc(getghc - 4 ) ' 586 587 names(640)='driver ' 588 names(641)='driver(bef. loop dtset) ' 589 names(642)='driver(bef. select case) ' 590 names(643)='driver(aft. select case) ' 591 names(644)='driver(aft. loop dtset) ' 592 593 names(650)='bse ' 594 names(651)='bse(Init1) '; basic(651)=1 595 names(652)='setup_bse '; basic(652)=1 596 names(653)='bse(rdkss) '; basic(653)=1 597 names(654)='bse(rdmkeps^-1) '; basic(654)=1 598 names(655)='bse(mkrho) '; basic(655)=1 599 names(656)='bse(mkexcham) '; basic(656)=1 600 names(657)='bse(mkexceps) '; basic(657)=1 601 names(658)='bse(wfd_wave_free) '; basic(658)=1 602 names(659)='bse(mk_pawhur_t) '; basic(659)=1 603 names(660)='bse(exc_diago_driver) '; basic(660)=1 604 names(661)='bse(exc_haydock_driver) '; basic(661)=1 605 606 607 names(670)='exc_build_ham ' 608 names(671)='exc_build_ham(q=0) ' 609 names(672)='exc_build_ham(block-res) ' 610 names(673)='exc_build_ham(block-coupling) ' 611 612 names(680)='exc_build_block ' 613 names(681)='exc_build_block(init,read) ' 614 names(682)='exc_build_block(Coulomb) ' 615 names(683)='exc_build_block(exchange) ' 616 names(684)='exc_build_block(synchro) ' 617 names(685)='exc_build_block(write_ha ' 618 names(686)='exc_build_block(exch.spi ' 619 620 names(690)='exc_haydock_driver ' 621 names(691)='exc_haydock_driver(read) ' 622 names(692)='exc_haydock_driver(prep) ' 623 names(693)='exc_haydock_driver(wo lf ' 624 names(694)='exc_haydock_driver(apply) ' 625 names(695)='exc_haydock_driver(end) ' 626 names(696)='exc_haydock_driver(inter ' 627 names(697)='exc_haydock_driver(matmul) ' 628 !Slots up to 699 are reserved for bethe_salpeter code. 629 630 names(710)='inwffil ' 631 names(711)='inwffil(read header) ' 632 names(712)='inwffil(init params) ' 633 names(713)='inwffil(prepa wfsinp) ' 634 names(714)='inwffil(call wfsinp) ' 635 names(715)='inwffil(after wfsinp) ' 636 names(716)='inwffil(spin convert) ' 637 names(717)='inwffil(call newkpt) ' 638 names(718)='inwffil(excl. calls) '; basic(718)=1 639 640 names(720)='wfsinp ' 641 names(721)='wfsinp(before loop) ' 642 names(722)='wfsinp(find kpt) ' 643 names(723)='wfsinp(prepa initwf) ' 644 names(724)='wfsinp(call initwf) ' 645 names(725)='wfsinp(transfer of wfs) ' 646 names(726)='wfsinp(call rwwf) ' 647 names(727)='wfsinp(wfconv section) ' 648 names(728)='wfsinp(excl. calls) '; basic(728)=1 649 650 names(740)='suscep_stat ' 651 names(741)='suscep_stat(init) ' 652 names(742)='suscep_stat(bef. susk-mm ' 653 names(743)='suscep_stat(susk-mm) ' 654 names(744)='suscep_stat(extrapol) ' 655 names(745)='suscep_stat:synchro ' 656 names(746)='suscep_stat:MPI ' 657 names(747)='suscep_stat(symmetries) ' 658 659 names(750)='susk ' 660 names(751)='susk (init) '; basic(751)=1 661 names(752)='susk (loop) ' 662 names(753)='susk:MPI (1) '; basic(753)=1 663 names(754)='susk (accumul.) ' 664 names(755)='susk:MPI (2) '; basic(755)=1 665 names(756)='susk (loop except FFT) '; basic(756)=1 666 names(757)='susk (accumul.except FFT '; basic(757)=1 667 668 names(760)='suskmm ' 669 names(761)='suskmm (init) '; basic(761)=1 670 names(762)='suskmm (loop : part1) ' 671 names(763)='suskmm (loop : part2) ' 672 names(764)='suskmm(loop1 except FFT) '; basic(764)=1 673 names(765)='suskmm(loop2 except FFT) '; basic(765)=1 674 675 names(770)='initwf ' 676 names(771)='initwf(before rwwf) '; basic(771)=1 677 names(772)='initwf(after rwwf) '; basic(772)=1 678 679 names(780)='newkpt ' 680 names(781)='newkpt(before loop) ' 681 names(782)='newkpt(before rwwf) ' 682 names(783)='newkpt(after rwwf) ' 683 names(784)='newkpt(call wfconv) ' 684 names(785)='newkpt(finalize loop) ' 685 names(786)='newkpt(after loop ) ' 686 names(787)='newkpt:synchro ' 687 names(788)='newkpt(excl. rwwf ) '; basic(788)=1 688 689 names(790)='mkrho ' 690 names(791)='mkrho%gstate ' 691 names(792)='mkrho%vtorho ' 692 names(793)='mkrho%energy ' 693 names(794)='mkrho%respfn ' 694 names(795)='mkrho%afterscfloop ' 695 names(796)='mkrho%scfcv_core ' 696 names(798)='mkrho/= '; basic(798)=1 697 names(799)='mkrho/=+fourwf ' 698 699 names(801)='fourwf ' 700 names(802)='fourwf%(pot) '; basic(802)=1; ndata(802)=2*nfft 701 names(803)='fourwf%(den) '; basic(803)=1; ndata(803)=nfft 702 names(804)='fourwf%(G->r) '; basic(804)=1 703 names(805)='fourwf%(r->G) '; basic(805)=1 704 705 706 names(840)='fourwf%(other) ' 707 names(841)='fourwf%getghc ' 708 names(842)='fourwf%vtowfk ' 709 names(843)='fourwf%mkrho ' 710 names(844)='fourwf%dfpt_cgwf ' 711 names(845)='fourwf%dfpt_accrho%dfpt_vtowfk ' 712 names(846)='fourwf%mkrho2 ' 713 names(847)='fourwf%dfpt_mkrho ' 714 names(850)='fourwf%fock_getghc ' 715 names(854)='fourwf%tddft ' 716 names(855)='fourwf%outkss ' 717 names(856)='fourwf%prep_four ' 718 names(858)='fourwf%dfpt_accrho%idfpt_nstpaw ' 719 names(861)='fourwf%suskmm !0 part 1 ' 720 names(862)='fourwf%suskmm !0 part 2 ' 721 names(871)='fourwf%suskmm !3 part 1 ' 722 names(872)='fourwf%suskmm !3 part 2 ' 723 names(880)='fourwf%cgwf_cprj ' 724 725 names(901)='newvtr(before selection) ' 726 names(902)='newvtr(bef. prcref_PMA) ' 727 names(903)='newvtr(call prcref_PMA) ' 728 names(904)='newvtr(aft. prcref_PMA) ' 729 names(905)='newvtr(mean potential) ' 730 731 names(910)='forstr ' 732 names(911)='forstr(forstrnps) ' 733 names(912)='forstr(pawgrnl) ' 734 names(913)='forstr(forces) ' 735 names(914)='forstr(stress) ' 736 737 names(920)='forstrnps ' 738 names(921)='forstrnps(bef.loop k spin) ' 739 names(922)='forstrnps(bef.loop band) ' 740 names(923)='forstrnps(copy) ' 741 names(924)='forstrnps(nonlop+prep_ba ' 742 names(925)='forstrnps(kinetic contr) ' 743 names(926)='forstrnps(fock_getghc) ' 744 names(927)='forstrnps(aft.loop band block) ' 745 names(928)='forstrnps(aft.loop k spin) ' 746 747 names(933)='outkss ' 748 names(934)='outkss(Gsort+hd) ' 749 names(935)='outkss(k-loop) ' 750 names(936)='outkss(diago) '; basic(936)=1 751 names(937)='outkss(MPI_exch) '; basic(937)=1 752 names(938)='outkss(write) ' 753 754 names(940)='rhotov ' 755 names(941)='rhotov(rhotoxc) ' 756 names(942)='rhotov(dotprod_vn) ' 757 names(943)='rhotov(PSolver_rhohxc) ' 758 names(944)='rhotov(rhohxcpositron) ' 759 names(945)='rhotov(other) ' 760 761 names(980)='vtorho ' 762 names(981)='vtorho(bef. spin loop) ' 763 names(982)='vtorho(bef. kpt loop) ' 764 names(983)='vtorho(Berry) ' 765 names(984)='vtorho(bef. vtowfk) ' 766 names(985)='vtorho(aft. vtowfk) ' 767 names(986)='vtorho(aft. kpt loop) ' 768 names(987)='vtorho(leave_test) '; basic(987)=1 769 names(988)='vtorho(aft. spin loop) ' 770 names(989)='vtorho(MPI) '; basic(989)=1 771 names(990)='vtorho(newocc) ' 772 names(991)='vtorho(DMFT) ' 773 names(992)='vtorho(mkrho 1) ' 774 names(993)='vtorho(highest occ. eig) ' 775 names(994)='vtorho(mkrho 2) ' 776 names(995)='vtorho(tddft) ' 777 names(996)='vtorho(suscep_stat) ' 778 names(997)='vtorho(init kpt loop) ' 779 780 names(1001)='initberry '; basic(1001)=1 781 names(1002)='initberry(before listkk) ' 782 names(1003)='initberry(call listkk) ' 783 names(1004)='initberry(after listkk) ' 784 names(1005)='initberry(find neighb.) ' 785 names(1006)='initberry(build strings) ' 786 names(1007)='initberry(PAW on-site) ' 787 names(1008)='initberry(pwind) ' 788 names(1009)='initberry(MPI stuff) ' 789 790 791 names(1021)='get_dtsets_pspheads(pspheads) '; 792 names(1022)='get_dtsets_pspheads(indefo) '; 793 names(1023)='get_dtsets_pspheads(invars2m) '; 794 795 names(1091)='listkk '; basic(1091) = 1 796 797 names(1150)='outscfcv ' 798 names(1151)='outscfcv(preparation) ' 799 names(1152)='outscfcv(mlwfovlp) ' 800 names(1153)='outscfcv([PAW]prtden) ' 801 names(1154)='outscfcv(output GSR) ' 802 names(1155)='outscfcv(output VCLMB) ' 803 names(1156)='outscfcv(prtelf) ' 804 names(1157)='outscfcv(prt grden) ' 805 names(1158)='outscfcv(prt kden) ' 806 names(1159)='outscfcv(prt lden) ' 807 names(1160)='outscfcv(prtpot) ' 808 names(1161)='outscfcv(prtgeo,cif) ' 809 names(1162)='outscfcv(prtstm) ' 810 names(1163)='outscfcv(prt 1dm) ' 811 names(1164)='outscfcv(prtvha,vpsp,... vxc) ' 812 names(1165)='outscfcv(prtdos) ' 813 names(1166)='outscfcv(calcdenmagsph) ' 814 names(1167)='outscfcv(mag_penalty_e) ' 815 names(1168)='outscfcv(pawprt) ' 816 names(1169)='outscfcv(optics) ' 817 names(1170)='outscfcv(pawmkaewf) ' 818 names(1171)='outscfcv(plowf) ' 819 names(1172)='outscfcv(gw) ' 820 names(1173)='outscfcv(poslifetime) ' 821 names(1174)='outscfcv(posdoppler) ' 822 names(1175)='outscfcv(outwant) ' 823 names(1176)='outscfcv(calc_efg) ' 824 names(1177)='outscfcv(calc_fc) ' 825 names(1178)='outscfcv(prt_ebands) ' 826 names(1179)='outscfcv(prt_surf) ' 827 names(1180)='outscfcv(prtnest) ' 828 names(1181)='outscfcv(prtdipole) ' 829 names(1182)='outscfcv(prtblztrp) ' 830 names(1183)='outscfcv(ebands_interpol_kpath) ' 831 832 !names(1190)='outscfcv(gsr1) ' 833 !names(1191)='outscfcv(gsr2) ' 834 !names(1192)='outscfcv(gsr3) ' 835 !names(1193)='outscfcv(gsr4) ' 836 !names(1194)='outscfcv(gsr5) ' 837 !names(1195)='outscfcv(gsr6) ' 838 839 names(1200)='gstateimg ' 840 names(1203)='gstateimg(init) ' 841 names(1204)='gstateimg(bef. loop img) ' 842 names(1205)='gstateimg(bef. gstate) ' 843 names(1206)='gstateimg(aft. gstate) ' 844 names(1208)='gstateimg(leave_test) ' 845 names(1209)='gstateimg(aft. loop img) ' 846 names(1210)='gstateimg(finalize) ' 847 848 names(1211)='gstate(1) ' 849 names(1212)='gstate(pspini) ' 850 names(1213)='gstate(2) ' 851 names(1214)='gstate(init rhor rhog) ' 852 names(1215)='gstate(init history) ' 853 names(1225)='gstate(...scfcv) ' 854 names(1226)='gstate(prt gap) ' 855 names(1227)='gstate(prtwf) ' 856 names(1228)='gstate(clnup1) ' 857 names(1229)='gstate(prtelfield) ' 858 names(1230)='gstate(DDB) ' 859 names(1231)='gstate(clnup2) ' 860 861 names(1232)='gstate ' 862 863 names(1260)='fourdp%(other) ' 864 names(1261)='fourdp%rhotwg%ch ' 865 names(1262)='fourdp%rhotwg%si ' 866 names(1263)='fourdp%ckxcldag ' 867 names(1264)='fourdp%fftwfn%ch ' 868 names(1265)='fourdp%fftwfn%si ' 869 names(1266)='fourdp%rec%rho ' 870 names(1267)='fourdp%rec%ek ' 871 names(1268)='fourdp%newvtr ' 872 names(1269)='fourdp%newrho ' 873 names(1270)='fourdp%fock_getghc ' 874 875 names(1280)='read_rho ' 876 names(1281)='interpolate_denpot ' 877 878 names(1290)='getcprj(all) ' 879 names(1291)='getcprj%opernla '; basic(1291)=1 880 names(1292)='getcprj%opernla_mv '; basic(1292)=1 881 names(1293)='getcprj(cgwf_cprj) ' 882 names(1294)='getcprj(ctocprj) ' 883 names(1295)='getcprj(vtowfk) ' 884 names(1299)='getcprj(other) ' 885 886 names(1300)='cgwf_cprj ' 887 names(1301)='cgwf_cprj%other ' 888 names(1302)='pawcprj(zaxpby) ' 889 names(1303)='pawcprj(projbd) '; basic(1303)=1 890 names(1304)='subham(dotprod_g) '; basic(1304)=1 891 names(1305)='cgwf_cprj%npw_work '; basic(1305)=1 892 893 names(1360)='getcsc(all) ' 894 names(1361)='getcsc%dotprod_g '; basic(1361)=1 895 names(1362)='getcsc%other ' 896 names(1363)='getcsc(cgwf_cprj) ' 897 names(1364)='getcsc(subovl) ' 898 899 names(1370)='getchc ' 900 names(1371)='getchc%local '; basic(1371)=1 901 names(1372)='getchc%kin '; basic(1372)=1 902 names(1375)='getchc%other ' 903 904 names(1440)='scfcv_core ' 905 names(1441)='scfcv_core(before nstep loop) ' 906 names(1442)='scfcv_core(ini moved atm inside)' 907 names(1443)='scfcv_core(ini fock) ' 908 names(1444)='scfcv_core(fock wfmixing) ' 909 names(1445)='scfcv_core(fock_updatecwaveocc) ' 910 names(1446)='scfcv_core(fock2ACE) ' 911 names(1447)='scfcv_core(setup_positron) ' 912 names(1448)='scfcv_core(setvtr) ' 913 names(1449)='scfcv_core(loop, PAW) ' 914 names(1450)='scfcv_core-read ' 915 names(1451)='scfcv_core(vtorho(f)) ' 916 names(1452)='scfcv_core(etotfor) ' 917 names(1453)='scfcv-scprqt '; basic(1453)=1 918 names(1454)='scfcv_core(qui loop) ' 919 names(1455)='scfcv_core(mix den - newrho) ' 920 names(1456)='scfcv_core(Berry) ' 921 names(1457)='scfcv_core(rhotov) ' 922 names(1458)='scfcv_core(mix pot) ' 923 names(1459)='scfcv_core(just after scf) ' 924 names(1460)='scfcv_core(afterscfloop) ' 925 names(1461)='scfcv_core(outscfcv) ' 926 names(1462)='scfcv_core(free) ' 927 928 names(1501)='fock_init '; basic(1501)=1 929 names(1502)='fock_updatecwaveocc '; basic(1502)=1 930 names(1503)='fock_updatecwaveocc(MPI) '; ! 100 % nested inside 1502 931 932 names(1504)='fock_getghc '; !1504 = 1505 + 1506 + 1507 933 names(1505)='fock_getghc(init) '; ! 100 % nested inside 1504 934 names(1506)='fock_getghc-kmu_loop '; ! 100 % nested inside 1504, 1506 = 1521+ ... 1528 935 names(1507)='fock_getghc(post-k) '; ! 100 % nested inside 1504 936 names(1512)='fock_getghc(fourwf) ' 937 names(1513)='fock_getghc(fourdp) ' 938 names(1514)='fock_getghc(nonlop) ' 939 names(1515)='fock_getghc(/=fourXX,nonlop) '; basic(1515)=1 ! ulterior slot for test 940 941 !Partitioning of the loop on k points inside fock_getghc (1506) 942 names(1521)='fock_getghc(init k loop) ' 943 names(1522)='fock_getghc(j loop fourwf) ' 944 names(1523)='fock_getghc(calc_rhor_munu) ' 945 names(1524)='fock_getghc(calc_rhog_munu) ' 946 names(1525)='fock_getghc(calc_vloc) ' 947 names(1526)='fock_getghc(calc_dij_fock_hat) ' 948 names(1527)='fock_getghc(calc_vlocpsi) ' 949 names(1528)='fock_getghc(clean k loop) ' 950 951 !Partitioning in small blocs without fourXX and nonlop. One has to add 1521, 1523, 1527, 1528 952 names(1541)='fock_getghc(init wo fourwf) '; !related to 1505 953 names(1542)='fock_getghc(j loop wo fourwf) '; !related to 1522 954 names(1544)='fock_getghc(calc_rhog_munu wo fo'; !related to 1524 955 names(1545)='fock_getghc(calc_vloc wo fourXX)'; !related to 1525 956 names(1546)='fock_getghc(calc_dij_fock_hat wo'; !related to 1526 957 names(1547)='fock_getghc(post-k wo fourXX+MPI'; !related to 1507 958 names(1548)='fock_getghc(post-k xmpi_sum) '; !related to 1507 959 960 961 names(1560)='fock2ACE ' 962 names(1561)='fock2ACE(init) '; basic(1561)=1 963 names(1562)='fock2ACE(main/=fock_getghc) '; basic(1562)=1 964 names(1563)='fock2ACE(fock_getghc) ' 965 names(1565)='fock2ACE(finalize) '; basic(1565)=1 966 967 names(1580)='fock_ACE_getghc '; basic(1580)=1 968 969 ! Chebfi 970 names(1600) = 'chebfi ' 971 names(1601) = 'chebfi(alltoall) '; basic(1601) = 1 972 names(1602) = 'chebfi(appinvovl) ' 973 names(1603) = 'chebfi(rotation) ' 974 names(1604) = 'chebfi(subdiago) ' 975 names(1605) = 'chebfi(subham) ' 976 names(1606) = 'chebfi(ortho) ' 977 names(1607) = 'chebfi(getghc) ' 978 names(1608) = 'chebfi(residuals) ' 979 names(1609) = 'chebfi(update_eigens) ' 980 names(1610) = 'chebfi(sync)' 981 982 names(1630) = 'chebfi(opernla) ' 983 names(1631) = 'chebfi(opernlb) ' 984 names(1632) = 'chebfi(inv_s) ' 985 986 names(1620) = 'mkinvovl ' 987 names(1621) = 'mkinvovl(build_d) ' 988 names(1622) = 'mkinvovl(build_ptp) ' 989 990 names(1633) = "rmm_diis:build_hij "; basic(1633) = 1 991 names(1634) = "rmm_diis:band_opt "; basic(1634) = 1 992 993 ! lobpcg2 994 names(1640) = 'lobpcgwf2 '; 995 names(1641) = 'lobpcg_Bortho(X) ' 996 names(1642) = 'lobpcg_Bortho(XW) ' 997 names(1643) = 'lobpcg_Bortho(XWP) ' 998 names(1644) = 'lobpcg_Bortho(Xall) ' 999 names(1645) = 'lobpcg_RR(X) ' 1000 names(1646) = 'lobpcg_RR(XW) ' 1001 names(1647) = 'lobpcg_RR(XWP) ' 1002 names(1648) = 'lobpcg_RR(Xall) ' 1003 1004 names(1651) = 'lobpcg_init ' 1005 names(1652) = 'lobpcg_free ' 1006 ! names(1653) = 'lobpcg_run ' 1007 names(1654) = 'lobpcg_getAX_BX ' 1008 names(1655) = 'lobpcg_orthoWrtPrev ' 1009 ! names(1656) = 'lobpcg_Bortho ' 1010 ! names(1657) = 'lobpcg_RayleighRitz ' 1011 names(1658) = 'lobpcg_maxResidu ' 1012 names(1659) = 'lobpcg_run@getAX_BX ' 1013 names(1660) = 'lobpcg_pcond ' 1014 1015 ! xg_t 1016 names(1662) = 'xgTransposer_transpose@ColsRows' 1017 names(1663) = 'xgTransposer_transpose@Linalg ' 1018 names(1664) = 'xgTransposer_*@all2all ' 1019 names(1665) = 'xgTransposer_*@gatherv ' 1020 names(1666) = 'xgTransposer_@reorganize ' 1021 names(1667) = 'xgTransposer_init ' 1022 names(1668) = 'xgTransposer_free ' 1023 names(1669) = 'xgTransposer_transpose ' 1024 names(1670) = 'xgBlock_gemm(blas) ' 1025 names(1671) = 'xgBlock_trsm ' 1026 names(1672) = 'xgBlock_potrf ' 1027 names(1673) = 'xgBlock_set ' 1028 names(1674) = 'xgBlock_get ' 1029 names(1675) = 'xgBlock_heev ' 1030 names(1676) = 'xgBlock_heevd ' 1031 names(1677) = 'xgBlock_hpev ' 1032 names(1678) = 'xgBlock_hpevd ' 1033 names(1679) = 'xgBlock_hegv ' 1034 names(1680) = 'xgBlock_hegvx ' 1035 names(1681) = 'xgBlock_hegvd ' 1036 names(1682) = 'xgBlock_hpgv ' 1037 names(1683) = 'xgBlock_hpgvx ' 1038 names(1684) = 'xgBlock_hpgvd ' 1039 names(1685) = 'xgBlock_copy ' 1040 names(1686) = 'xgBlock_cshift ' 1041 names(1687) = 'xgBlock_pack ' 1042 names(1688) = 'xgBlock_gemm(mpi) ' 1043 names(1690) = 'xgScalapack_init ' 1044 names(1691) = 'xgScalapack_free ' 1045 names(1692) = 'xgScalapack_heev ' 1046 names(1693) = 'xgScalapack_hegv ' 1047 names(1694) = 'xgScalapack_scatter ' 1048 1049 ! GWLS GW code 1050 names(1701)='gwls_sternheimer ';basic(1701)=1 1051 names(1702)='exchange and correlation ' 1052 names(1703)='correl. shift lanczos ' 1053 names(1704)='Dielectric matrix ' 1054 names(1705)='Model Dielectric matrix ' 1055 names(1706)='setup proj. sternheimer ' 1056 names(1707)='compute proj.sternheimer ' 1057 names(1708)='eps^{-1} - eps_m^{-1} ' 1058 names(1709)='eps_m^{-1} - 1 ' 1059 names(1710)='Modify Lbasis Coulomb ' 1060 names(1711)='Diag eps^{-1}-eps_m^{-1} ' 1061 names(1712)='exact AT shift lanczos ' 1062 names(1713)='model AT shift lanczos ' 1063 names(1714)='exact BT shift lanczos ' 1064 names(1715)='model BT shift lanczos ' 1065 names(1716)='compute poles ' 1066 names(1717)='Sigma_A Lanczos ' 1067 names(1718)='Sigma_B num. integrands ' 1068 1069 1070 names(1719)='gwls: extract_QR ';basic(1719)=1 1071 names(1720)='gwls: extract_SVD ';basic(1720)=1 1072 1073 ! these entry are not in a logical order. 1074 names(1721)='gwls: gstateimg ' 1075 names(1722)='prepareValenceWfk ' 1076 1077 names(1723)='gwls: sqmr ';basic(1723)=1 1078 1079 1080 names(1724)='gwls: Pk ';basic(1724)=1 1081 names(1725)='Pk- allocating ' 1082 names(1726)='Pk- wfk to denpot ' 1083 names(1727)='Pk- wfk product with val ' 1084 names(1728)='Pk- pc_k ' 1085 names(1729)='Pk- sqmr case 1 ' 1086 names(1730)='Pk- sqmr case 2 ' 1087 names(1731)='Pk- sqmr case 3 ' 1088 names(1732)='Pk- qmr case 4 ' 1089 names(1733)='Pk- apply H (case 2) ' 1090 1091 1092 names(1734)='gwls: Pk_model ';basic(1734)=1 1093 names(1735)='Pk_model- allocating ' 1094 names(1736)='Pk_model- wfk to denpot ' 1095 names(1737)='Pk_model- wfk x val ' 1096 names(1738)='Pk_model- pc_k ' 1097 names(1739)='Pk_model- act with Y ' 1098 names(1740)='Pk_model- add contrib. ' 1099 1100 1101 names(1741)='gwls: calc eps_m^-1(w)-1 ';basic(1741)=1 1102 names(1742)='Allocating ' 1103 names(1743)='modifying Lanczos basis ' 1104 names(1744)='calc <mod_L_1|Y|mod_L_2> ' 1105 names(1745)=' make array hermitian ' 1106 names(1746)=' xsum_mpi ' 1107 names(1747)='inv eps_m and subtract 1 ' 1108 1109 ! IFC object 1110 names(1748)='ifc_fourq'; basic(1748) = 1 1111 !names(1749)='ewald9'; basic(1749) = 1 1112 !names(1750)='gtdyn9'; basic(1750) = 1 1113 !names(1751)='dfpt_phfrq'; basic(1751) = 1 1114 1115 ! chebfi2 1116 names(1750) = 'chebfiwf2 '; basic(1750) = 1 1117 names(1751) = 'chebfi2_init ' 1118 names(1752) = 'chebfi2_free ' 1119 ! names(1753) = 'chebfi2_run ' 1120 names(1754) = 'chebfi2_getAX_BX ' 1121 names(1755) = 'chebfi2_invovl ' 1122 names(1756) = 'chebfi2_residu ' 1123 names(1757) = 'chebfi2_RayleighRitz ' 1124 ! names(1758) = 'chebfi2_pcond ' 1125 names(1759) = 'chebfi2_RR_q ' 1126 names(1760) = 'chebfi2_next_p ' 1127 names(1761) = 'chebfi2_swap ' 1128 names(1762) = 'chebfi2_amp_f ' 1129 names(1763) = 'chebfi2_alltoall ' 1130 names(1769) = 'chebfi2_X_NP@init ' 1131 names(1770) = 'chebfi2_AX_BX@init ' 1132 1133 names(1780)='ctgk_rotate'; basic(1780) = 1 1134 1135 names(1795) = 'RayleighRitz@diago '; ndata(1795) = nbdmean*nbdmean 1136 names(1796) = 'RayleighRitz@gemm_1 ' 1137 names(1797) = 'RayleighRitz@gemm_2 ' 1138 1139 ! DVDB object 1140 names(1800)='dvdb_new '; basic(1800) = 1 1141 names(1801)='dvdb_qcache_read '; basic(1801) = 1 1142 names(1802)='dvdb_readsym_qbz '; basic(1802) = 1 1143 names(1803)='dvdb_rotate_fqg '; basic(1803) = 1 1144 names(1804)='v1phq_rotate '; basic(1804) = 1 1145 names(1805)='dvdb_readsym_allv1 '; basic(1805) = 1 1146 names(1806)='dvdb_collect_v1_3natom '; basic(1806) = 1 1147 names(1807)='dvdb_qcache_update '; basic(1807) = 1 1148 names(1808)='dvdb_ftqcache_build '; basic(1808) = 1 1149 names(1809)='dvdb_get_ftqbz '; basic(1809) = 1 1150 1151 ! SIGEPH 1152 !names(1900)='sigph_pre_qloop '; basic(1900) = 1 1153 !names(1901)='sigph_qloop_preamble '; basic(1901) = 1 1154 !names(1902)='sigph_qloop_cg_and_h1 '; basic(1902) = 1 1155 names(1903)='sigph_bsum '; basic(1903) = 1 1156 names(1904)='sigph_bsum_1 '; basic(1904) = 1 1157 names(1905)='sigph_bsum_2 '; basic(1905) = 1 1158 names(1906)='sigph_bsum_3 '; basic(1906) = 1 1159 names(1907)='sigph_bsum_4 '; basic(1907) = 1 1160 names(1908)='sigph_prep_stern '; basic(1908) = 1 1161 names(1909)='sigph_stern '; basic(1909) = 1 1162 names(1910)='sigph_post_stern '; basic(1910) = 1 1163 1164 ! GWR code 1165 names(1919)='ugb_from_diago '; basic(1919) = 1 1166 names(1920)='gwr_init '; basic(1920) = 1 1167 names(1921)='gwr_read_ugb_from_wfk '; basic(1921) = 1 1168 names(1922)='gwr_build_green '; basic(1922) = 1 1169 names(1923)='gwr_build_tchi '; basic(1923) = 1 1170 names(1924)='gwr_build_wc '; basic(1924) = 1 1171 names(1925)='gwr_build_sigmac '; basic(1925) = 1 1172 names(1926)='gwr_build_sigxme '; basic(1926) = 1 1173 names(1927)='gwr_build_head_wings '; basic(1927) = 1 1174 names(1928)='gwr_rpa_energy '; basic(1928) = 1 1175 !names(1929)='gwr_gk_to_scbox '; basic(1929) = 1 1176 !names(1930)='gwr_wcq_to_scbox '; basic(1930) = 1 1177 !names(1931)='gsph2box '; basic(1931) = 1 1178 1179 ! TIMER_SIZE is 1999. See m_time 1180 names(TIMER_SIZE)='(other) ' ! This is a generic slot, to compute a complement 1181 1182 !================================================================================== 1183 1184 spaceworld= mpi_enreg%comm_world 1185 nproc = mpi_enreg%nproc 1186 me = mpi_enreg%me 1187 nthreads = 1 1188 nthreads = xomp_get_num_threads(open_parallel=.true.) 1189 if(nthreads<1) nthreads=1 1190 1191 call timab(49,2,tsec) 1192 1193 if(abs(timopt)==1 .or. timopt==-3 .or. timopt==-4)then ! Time the timing routine (precision should be better than 3%) 1194 ltimab=1 1195 utimab=1000 1196 maxii=20 1197 ! maxii=1 ! Uncomment this line if no timer is provided in timein.f 1198 do ii=1,20 1199 1200 call timab(50,1,tsec) 1201 do itimab=ltimab,utimab 1202 ! The channel 51 is here used as a dummy channel 1203 call timab(51,1,tsec) 1204 call timab(51,2,tsec) 1205 end do 1206 call timab(50,2,tsec) 1207 call time_accu(50,return_ncount,tsec, lflops, ftsec) 1208 ! Exit the timing loop if the CPU time is bigger than 0.10 second 1209 ! of if the number of calls is too large. 1210 ! Since the accuracy of the timing is expected to be better than 0.01 sec, 1211 ! gives about 10% accuracy 1212 if(tsec(1)>0.10_dp)then 1213 exit 1214 else 1215 ltimab=utimab+1 1216 ! Increase the number of timab calls in a block. 1217 ! This small factor of increase allows to have less than 1218 ! 0.15 second for this testing 1219 utimab=(3*utimab)/2 1220 end if 1221 end do 1222 ! Get the time per combined call timab(*,1,tsec) + timab(*,2,tsec) 1223 timab_cpu=tsec(1)/utimab 1224 timab_wall=tsec(2)/utimab 1225 if(timopt<0 .and. me==0 .and. timopt/=-2)then 1226 write(ount,*) 1227 write(ount,*)'Test the timer : ' 1228 write(ount,*)' a combined call timab(*,1,tsec) + timab(*,2,tsec) is ' 1229 write(ount, '(a,es14.4,a,es14.4,a)' )'- CPU time =',timab_cpu,' sec, Wall time =',timab_wall,' sec' 1230 end if 1231 else 1232 timab_cpu=zero; timab_wall=zero 1233 end if 1234 1235 !Eventually reenable the timab routine 1236 call timab(1,5,tsec) 1237 1238 !Get overall elapsed cpu and wall clock time 1239 call timab(1,2,tsec) 1240 call time_accu(1,return_ncount,tsec,lflops,ftsec) 1241 ncount(1)=return_ncount 1242 1243 !Sum over all procs 1244 my_tsec(:)=tsec(:) 1245 call xmpi_sum(my_tsec,tsec,2,spaceworld,ierr) 1246 1247 !Only the world master writes 1248 if (me==0) then 1249 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 1250 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 1251 end if 1252 1253 !Get separate time reports from all timed sections 1254 totcount=0 1255 do itim=1,TIMER_SIZE 1256 call time_accu(itim,return_ncount,times(:,itim),nflops(itim),ftimes(:,itim)) 1257 ncount(itim)=return_ncount 1258 totcount=totcount+return_ncount 1259 end do 1260 1261 !Estimate additional timings. 1262 1263 !Estimate the values associated with timab, put it in channel 51 1264 ncount(51)=totcount 1265 times(1,51)=timab_cpu*totcount 1266 times(2,51)=timab_wall*totcount 1267 1268 !Gather the different parts of selected time slots 1269 !Or, alternatively, deduce the value of the complement of some time slots. 1270 !This loop is finished when the default case is hit (see below) 1271 do ii=1,TIMER_SIZE 1272 1273 tslots(:)=0 1274 1275 ! List first the time slot in which the result will be accumulated. 1276 ! If this number is negative, the positive value will be used for the time slot, but the ncount will be set to -1 . 1277 ! Then, list the time slots whose value will be either accumulate or subtracted. The latter is obtained by 1278 ! entering a minus sign in front of the time slot number ... 1279 ! If a negative number is present in the list, while the accumulated time slot is positive, 1280 ! then the number of counts will be set to the value of the first routine to be accumulated. 1281 select case(ii) 1282 ! Gather the different parts of nonlop (SHOULD BE REEXAMINED !) 1283 case(1) 1284 tslots(:6)=(/75, 221,223,229,233,237/) 1285 case(2) 1286 tslots(:4)=(/76, 222,225,227/) 1287 case(3) 1288 tslots(:2)=(/77, 224/) 1289 case(4) 1290 tslots(:2)=(/78, 226/) 1291 case(5) 1292 tslots(:2)=(/79, 228/) 1293 case(6) 1294 ! Gather the different parts of selected time channels 1295 tslots(:10)=(/97, 75,76,77,78,79,220,230,231,232/) 1296 case(7) 1297 ! Gather the different parts of fourwf (NOTE : should attribute the channel 840 to one of the 4 modes !!!) 1298 tslots(:3)=(/802, 841,844/) 1299 case(8) 1300 tslots(:4)=(/803, 842,843,846/) 1301 case(9) 1302 tslots(:11)=(/804, 845,847,848,850,854,858,859,861,862,880/) 1303 case(10) 1304 tslots(:6)=(/805, 849,851,857,871,872/) 1305 case(11) 1306 ! In the following, the part coming from the prep_fourwf interface is added to the total. 1307 tslots(:7)=(/801, 802,803,804,805,840,856/) 1308 case(13) 1309 ! Gather the different parts of prep_fourwf 1310 tslots(:3)=(/539, 537,538/) 1311 case(14) 1312 ! Gather the different parts of fourdp 1313 tslots(:12)=(/9, 1260,1261,1262,1263,1264,1265,1266,1267,1268,1269,1270/) 1314 case(15) 1315 ! Gather the different parts of getghc 1316 tslots(:9)=(/350,351,352,353,354,355,356,357,358/) 1317 case(16) 1318 ! Gather the different parts of projbd 1319 tslots(:3)=(/210, 211,212/) 1320 case(17) 1321 ! Gather the different parts of rwwf (wavefunctions read/write) 1322 tslots(:24)=& 1323 & (/14, 270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292/) 1324 case(18) 1325 ! Estimate the complement of getghc (non fourwf, non fourdp, non nonlop, non fock_XX) 1326 tslots(:8)=(/-359, 350,-221,-235,-236,-841,-360,-1580/) 1327 case(19) 1328 ! Estimate the complement of cgwf (non getghc,projbd) 1329 tslots(:6)=(/-40, 22,530,1300,-351,-211/) 1330 case(20) 1331 ! Estimate the complement of dfpt_cgwf (non getghc,projbd,nonlop,fourwf) 1332 ! tslots(:8)=(/-140, 122,-202,-197,-212,-227,-228,-844/) ! 197 includes some nonlop and fourwf, so there is double counting ... 1333 tslots(:7)=(/-140, 122,-352,-212,-227,-228,-844/) 1334 case(21) 1335 ! Estimate different complements in vtowfk 1336 ! vtowfk(ssdiag) (= vtowfk(loop) -cgwf-lobpcgwf_old-cgwf_cprj-lobpcgwf2-chebfi - getcprj(vtowfk) - getcsc(subovl)) 1337 tslots(:9)=(/-588, 39,-22,-530,-1300,-1600,-1640,-1295,-1364/) 1338 case(22) 1339 ! vtowfk(contrib) (= vtowfk (afterloop) - nonlop%vtowfk - fourwf%vtowfk ) 1340 tslots(:4)=(/589, 30,-222,-842/) 1341 case(23) 1342 ! vtowfk (1) = vtowfk - vtowfk(loop) - vtowfk(afterloop) 1343 tslots(:4)=(/31, 28,-39,-30/) 1344 case(24) 1345 ! Estimate different complements in dfpt_vtowfk 1346 ! dfpt_vtowfk(contrib) (= vtowfk3(loop) - cgwf - fourwf%vtowfk3 - rwwf%vtowfk3 - corrmetalwf1) 1347 tslots(:6)=(/-113, 139,-122,-845,-288,-214/) 1348 case(25) 1349 ! vtowfk (1) = dfpt_vtowfk - vtowfk3(loop) - vtowfk3 (3) 1350 tslots(:4)=(/ 131, 128,-139,-130/) 1351 case(28) 1352 ! dfpt_vtorho-kpt loop (= dfpt_vtowfk (2) - vtowfk3 - rwwf) 1353 tslots(:4)=(/126,125,-128,-287/) 1354 case(29) 1355 ! Estimate complement in mkrho 1356 tslots(:3)=(/798,799,-843/) 1357 case(30) 1358 ! Estimate complement in dfpt_looppert 1359 ! dfpt_looppert(other) (= loper3 - loper3(kpgio) - loper3(getmpw) - loper3(inwffil) 1360 ! dfpt_scfcv - dfpt_looppert(outwf) -loper3(eigt2tot) 1361 tslots(:8)=(/145,141,-142,-143,-144,-120,-146,-147/) 1362 case(31) 1363 ! Estimate complement in sigma 1364 ! sigma/=fourdp = sigma - fourdp%rhotwg%si - fourdp%fftwfn%si 1365 tslots(:4)=(/410,401,-262,-265/) 1366 case(32) 1367 ! Estimate complement in bethe_salpeter 1368 tslots(:2)=(/699,650/) 1369 case(33) 1370 ! Estimate complement in susk 1371 ! NOTE : fourwf%susk _PAW should actually be split between susk (loop except FFT) 1372 ! and susk (accumul.except FFT . But a renumbering of the fourwf splitting should be done ... 1373 ! susk (loop except FFT) = susk (loop) - fourwf%susk !0 - fourwf%susk !3 1374 tslots(:4)=(/756,752,-848,-849/) 1375 case(34) 1376 ! susk (accumul.except FFT = susk (accumul) - fourwf%susk !3bis - fourwf%susk _PAW 1377 tslots(:4)=(/757,754,-859,-857/) 1378 case(35) 1379 ! Estimate complement in suskmm 1380 ! NOTE : fourwf%susk _PAW should actually be split between susk (loop except FFT) 1381 ! and suskmm (accum.except FFT . But a renumbering of the fourwf splitting should be done ... 1382 ! suskmm (loop except FFT) = suskmm (loop) - fourwf%suskmm !0 part 1 - fourwf%suskmm !3 part 1 1383 tslots(:4)=(/764,762,-861,-871/) 1384 case(36) 1385 ! suskmm (accum.except FFT = suskmm (accumul) - fourwf%suskmm !0 part 2 - fourwf%suskmm !3 part 2 - fourwf%susk _PAW 1386 tslots(:5)=(/765,763,-862,-872,-857/) 1387 case(37) 1388 ! inwffil(excl. calls) = inwffil - inwffil(call wfsinp) - inwffil(call newkpt); 1389 tslots(:4)=(/718,710,-714,-717/) 1390 case(38) 1391 ! wfsinp(excl. calls) = wfsinp - wfsinp(call initwf) - wfsinp(call rwwf) 1392 tslots(:4)=(/728,720,-724,-727/) 1393 case(39) 1394 ! newkpt(excl. rwwf )=newkpt(before loop) + newkpt(before rwwf) + newkpt(after rwwf) 1395 ! newkpt(call wfconv) + newkpt(finalize loop) + newkpt(after loop ) 1396 tslots(:7)=(/-788,781,782,783,784,785,786/) 1397 case(40) 1398 ! More complements in vtowfk 1399 ! vtowfk (2) = vtowfk (loop) - cgwf - lobpcg - subdiago - pw_orthon - cprj_rotate - getcprj(vtowfk) 1400 tslots(:10)=(/-590,39,-22,-1300,-1600,-530,-585,-583,-578,-1295/) 1401 case(41) 1402 ! vtowfk (3) = vtowfk (afterloop) - nonlop%vtowfk - prep_nonlop%vtowfk - fourwf%vtowfk - prep_fourwf%vtowfk - vtowfk(nonlocalpart) 1403 tslots(:7)=(/-591,30,-222,-572,-842,-537,-586/) 1404 case(43) 1405 ! mkrho = mkrho%gstate + mkrho%vtorho + mkrho%energy + mkrho%respfn + mkrho%afterscfloop + mkrho%scfcv_core 1406 tslots(:7)=(/790,791,792,793,794,795,796/) 1407 case(44) 1408 ! Estimate the complement of dmft (in vtorho, only) 1409 tslots(:9)=(/-626, 991,-620,-621,-622,-623,-624,-625,-627/) 1410 ! case(45) 1411 !! Estimate the complement of nonlop_ylm 1412 ! tslots(:10)=(/1119,1100,-1101,-1102,-1103,-1104,-1105,-1106,-1107,-1108/) 1413 case(46) 1414 ! Sum the calls of getcprj 1415 tslots(:4)=(/1290,1293,1294,1295/) 1416 case(47) 1417 ! Estimate the complement of getcprj 1418 tslots(:5)=(/1299,1290,-1293,-1294,-1295/) 1419 case(48) 1420 ! Estimate the complement of cgwf_cprj 1421 tslots(:12)=(/1301,1300,-1302,-1303,-1304,-1305,-1293,-1363,-1370,-351,-211,-880/) 1422 case(49) 1423 ! Sum calls of getcsc 1424 tslots(:3)=(/1360,1363,1364/) 1425 case(50) 1426 ! Estimate the complement of getcsc 1427 tslots(:4)=(/1362,1360,-1363,-1364/) 1428 case(51) 1429 ! Estimate the complement of getchc 1430 tslots(:5)=(/1375,1370,-235,-1371,-1372/) 1431 1432 case default 1433 cycle 1434 end select 1435 1436 tslot=tslots(1) 1437 aslot=abs(tslot) 1438 ncount( aslot)=0 ; if (tslot<0)ncount(aslot)=-1 1439 times(1:2, aslot)=zero 1440 nflops( aslot)=zero 1441 ftimes(1:2,aslot)=zero 1442 flag_count=1 1443 do islot=2,TIMER_SIZE 1444 bslot=tslots(islot) 1445 cslot=abs(bslot) 1446 if(bslot>0)then 1447 if(tslot>0)ncount(aslot)=ncount(aslot)+ncount(cslot) 1448 times(1:2, aslot)=times(1:2, aslot)+times(1:2,cslot) 1449 nflops( aslot)=nflops( aslot)+nflops( cslot) 1450 ftimes(1:2,aslot)=ftimes(1:2,aslot)+ftimes(1:2,cslot) 1451 else if(bslot<0)then 1452 if(tslot>0)flag_count=-1 1453 times(1:2, aslot)=times(1:2, aslot)-times(1:2,cslot) 1454 nflops( aslot)=nflops( aslot)-nflops( cslot) 1455 ftimes(1:2,aslot)=ftimes(1:2,aslot)-ftimes(1:2,cslot) 1456 else if(bslot==0)then 1457 exit 1458 end if 1459 end do 1460 if(flag_count==-1)ncount(aslot)=ncount(abs(tslots(2))) 1461 end do 1462 1463 !For the following sections, the number of counts is non standard, and thus these sections have not been placed 1464 !in the previous doloop. 1465 1466 !Compute xc part of rhotoxc and dfpt_mkvxc, minus the calls to fourdp inside that part 1467 ncount(11)=ncount(81)+ncount(181) 1468 times(1:2,11)=times(1:2,81)+times(1:2,181)-times(1:2,82) 1469 ftimes(1:2,11)=ftimes(1:2,81)+ftimes(1:2,181)-ftimes(1:2,82) 1470 nflops(11)=nflops(81)+nflops(181)-nflops(82) 1471 1472 !Estimate different complements in dfpt_vtorho 1473 !dfpt_vtorho (1) (= vtorho3 (1,2) - vtorho3(2) - vtorho3:synchro ) 1474 ncount(118)=ncount(121) 1475 times(1:2,118)=times(1:2,124)-times(1:2,125)-times(1:2,166) 1476 ftimes(1:2,118)=ftimes(1:2,124)-ftimes(1:2,125)-ftimes(1:2,166) 1477 nflops(118)=nflops(124)-nflops(125)-nflops(166) 1478 1479 !Calculating Gigaflops for all cases 1480 do itim=1,TIMER_SIZE 1481 mflops(itim)=-2 1482 if(abs(ftimes(1,itim)) > tol10) then ! VALGRIND complains that here there is a jump on uninitialized values 1483 mflops(itim)=nflops(itim)*1.e-9/ftimes(1,itim) 1484 else 1485 mflops(itim)=-1 1486 end if 1487 end do 1488 1489 !Warning if the time is negative 1490 do itim=1,TIMER_SIZE 1491 if(times(1,itim)<-tol6 .or. times(2,itim)<-tol6 .or. ncount(itim)<-1 )then 1492 write(msg, '(6a,i4,4a,es16.6,a,es16.6,a,i6,a,es16.6)' ) ch10,& 1493 ' timana: WARNING -',ch10,& 1494 ' One among cpu, wall and ncount is negative.',ch10,& 1495 ' Timing section #',itim,', name : ',names(itim),ch10,& 1496 ' CPU =',times(1,itim),', Wall=',times(2,itim),' ncount=',ncount(itim),' flops=',nflops(itim) 1497 call wrtout(std_out,msg,'PERS') 1498 end if 1499 end do 1500 1501 !List of major independent code sections 1502 ABI_MALLOC(list, (TIMER_SIZE)) 1503 list(:)=0 1504 nlist=0 1505 do itim=1,TIMER_SIZE 1506 if(basic(itim)/=0)then 1507 nlist=nlist+1 1508 list(nlist)=itim 1509 end if 1510 end do 1511 1512 percent_limit=0.5_dp 1513 if (timopt<0) percent_limit=0.0001_dp 1514 !if (timopt<0) percent_limit=tol12 1515 1516 !In case there is parallelism, report times for node 0 1517 !if (me==0 .and. nproc>1) then 1518 if (me==0) then 1519 1520 ! Find normalization to report timing as % total time 1521 cpunm=100._dp/tsec(1) 1522 wallnm=100._dp/tsec(2) 1523 1524 ! (0) Take care of major independent code sections for this account of node 0 timing 1525 1526 write(ount, '(a,a,a,a,/,a,a,a)' ) '-',ch10,& 1527 '- For major independent code sections,',' cpu and wall times (sec),',& 1528 '- as well as % of the time and number of calls for node 0',ch10,& 1529 '-' 1530 1531 write(ount,"(3(a,i0),a)")& 1532 "-<BEGIN_TIMER mpi_nprocs = ",nproc,", omp_nthreads = ",nthreads,", mpi_rank = ",me,">" 1533 1534 ! write(ount,"(2(a,f13.1))")"- tot_cpu_time = ",tsec(1), ", tot_wall_time = ",tsec(2) 1535 write(ount,"(2(a,f13.1))")"- cpu_time = ",my_tsec(1),", wall_time = ",my_tsec(2) 1536 write(ount,"(a)")"-" 1537 1538 write(ount,format_head1)& 1539 '- routine','cpu','%','wall','%',' number of calls ',' Gflops ', 'Speedup', 'Efficacity' 1540 write(ount,format_head2)& 1541 '- ',' ',' ',' ',' ',' (-1=no count)' 1542 1543 ! Sort the list by decreasing CPU time 1544 do ii=1,nlist 1545 do ilist=1,nlist-1 1546 if (times(1,list(ilist))<times(1,list(ilist+1))) then 1547 temp_list=list(ilist) 1548 list(ilist)=list(ilist+1) 1549 list(ilist+1)=temp_list 1550 end if 1551 end do 1552 end do 1553 1554 subcpu=zero; subwal=zero; other_cpu=zero; other_wal=zero; nothers=0 1555 1556 do ilist=1,nlist 1557 isort = list(ilist) 1558 1559 if ( ((times(1,isort)*cpunm > percent_limit .and. & 1560 times(2,isort)*wallnm > percent_limit ).or. & 1561 ! Also print the name of routines with anomalous negative timing. This is to help debugging. 1562 (times(1,isort)*cpunm < -tol3 .or. & 1563 times(2,isort)*wallnm < -tol3 )) & 1564 .and. ncount(isort) /= 0) then ! Timing analysis 1565 1566 times(2,isort)=times(2,isort)+tol14 1567 write(ount,format01041)names(isort),& 1568 times(1,isort),times(1,isort)*cpunm,times(2,isort),times(2,isort)*wallnm,ncount(isort),mflops(isort), & 1569 times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 1570 else 1571 nothers=nothers+1 1572 other_cpu=other_cpu+times(1,isort) 1573 other_wal=other_wal+times(2,isort) 1574 end if 1575 1576 subcpu=subcpu+times(1,isort) 1577 subwal=subwal+times(2,isort) 1578 end do 1579 1580 write(entry_name,"(a,i0,a)")"others (",nothers,")" 1581 other_wal = other_wal + tol14 1582 write(ount,format01041)entry_name,other_cpu,other_cpu*cpunm,other_wal,other_wal*wallnm,-1,-1.0, & 1583 other_cpu/other_wal,other_cpu/other_wal/nthreads 1584 write(ount,"(a)")"-<END_TIMER>" 1585 1586 write(ount,'(a)' ) '-' 1587 subwal = subwal + tol14 1588 write(ount,01200) subcpu,subcpu*cpunm,subwal,subwal*wallnm,subcpu/subwal,subcpu/subwal/nthreads 1589 end if 1590 1591 !Now, gather all information 1592 call xmpi_sum(times,spaceworld,ierr) 1593 call xmpi_sum(ncount,spaceworld,ierr) 1594 call xmpi_sum(ftimes,spaceworld,ierr) 1595 call xmpi_sum(nflops,spaceworld,ierr) 1596 1597 if (me==0) then ! Only the world master writes 1598 1599 ! Find normalization to report timing as % total time 1600 cpunm=100._dp/tsec(1) 1601 wallnm=100._dp/tsec(2) 1602 1603 ! Calculating Gigaflops for all process 1604 do itim=1,TIMER_SIZE 1605 mflops(itim)=-2 1606 if(abs(ftimes(1,itim)) > tol10) then ! VALGRIND complains that here there is a jump on uninitialized values 1607 mflops(itim)=nflops(itim)*1.e-9/ftimes(1,itim) 1608 else 1609 mflops(itim)=-1 1610 end if 1611 end do 1612 1613 ! _______________________________________ 1614 1615 ! Write timing output for cpu times 1616 1617 ! (1) Take care of major independent code sections 1618 write(ount,'(/,a,/,a,/)' )& 1619 '- For major independent code sections, cpu and wall times (sec),',& 1620 '- as well as % of the total time and number of calls ' 1621 1622 write(ount,"(2(a,i0),a)")& 1623 "-<BEGIN_TIMER mpi_nprocs = ",nproc,", omp_nthreads = ",nthreads,", mpi_rank = world>" 1624 1625 write(ount,"(2(a,f13.1))")"- cpu_time = ",tsec(1), ", wall_time = ",tsec(2) 1626 write(ount,"(a)")"-" 1627 1628 write(ount,format_head1)& 1629 '- routine ','cpu','%','wall','%', ' number of calls ',' Gflops ', & 1630 'Speedup', 'Efficacity' 1631 write(ount,format_head2)& 1632 '- ',' ',' ',' ',' ',' (-1=no count)' 1633 1634 ! Sort the list by decreasing CPU time 1635 do ii=1,nlist 1636 do ilist=1,nlist-1 1637 if(times(1,list(ilist))<times(1,list(ilist+1)))then 1638 temp_list=list(ilist) 1639 list(ilist)=list(ilist+1) 1640 list(ilist+1)=temp_list 1641 end if 1642 end do 1643 end do 1644 1645 subcpu=zero; subwal=zero; other_cpu=zero; other_wal=zero; nothers=0 1646 1647 do ilist=1,nlist 1648 isort = list(ilist) 1649 if( (times(1,isort)*cpunm > percent_limit .and. times(2,isort)*wallnm> percent_limit) .and. ncount(isort)/=0 )then 1650 1651 times(2,isort)=times(2,isort)+tol14 1652 write(ount,format01041)names(isort),& 1653 times(1,isort),times(1,isort)*cpunm,times(2,isort),times(2,isort)*wallnm,ncount(isort),mflops(isort), & 1654 times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 1655 else 1656 nothers=nothers+1 1657 other_cpu=other_cpu+times(1,isort) 1658 other_wal=other_wal+times(2,isort) 1659 end if 1660 subcpu=subcpu+times(1,isort) 1661 subwal=subwal+times(2,isort) 1662 end do 1663 1664 other_wal = other_wal + tol14 1665 write(entry_name,"(a,i0,a)")"others (",nothers,")" 1666 write(ount,format01041)entry_name,other_cpu,other_cpu*cpunm,other_wal,other_wal*wallnm,-1,-1.0, & 1667 other_cpu/other_wal,other_cpu/other_wal/nthreads 1668 1669 write(ount,"(a)")"-<END_TIMER>" 1670 1671 subwal = subwal + tol14 1672 write(ount,01201) subcpu,subcpu*cpunm,subwal,subwal*wallnm,subcpu/subwal,subcpu/subwal/nthreads 1673 1674 ! (2) Partitionings 1675 if (timopt<0) then 1676 1677 npart=1000 1678 do ipart=1,npart 1679 list(:)=0 1680 select case(ipart) 1681 1682 case(1) 1683 list(:10)=(/1,101,102,103,104,640,105,49,50,TIMER_SIZE/) ; msg='abinit ' 1684 case(2) 1685 list(:13)=(/640,641,642,700,132,84,301,401,501,650,643,644,TIMER_SIZE/) ; msg='driver ' 1686 case(3) 1687 list(:32)=(/ (ii,ii=1200,1231,1) /) ; msg='gstateimg+gstate ' 1688 case(4) 1689 list(:24)=(/ (ii,ii=1440,1462,1),TIMER_SIZE/) ; msg='scfcv_core ' 1690 case(5) 1691 list(:7)=(/940,941,942,943,944,945,TIMER_SIZE/) ; msg= 'rhotov ' 1692 case(6) 1693 list(:22)=(/980,981,982,983,984,28,985,271,986,987,988,989,990,991,992,993,994,995,996,997,1620,TIMER_SIZE/) 1694 msg= 'vtorho ' 1695 case(7) 1696 list(:18)=(/28,31,22,530,585,583,590,222,572,842,537,586,591,578,1295,1300,1600,TIMER_SIZE/) ; msg='vtowfk ' 1697 case(8) 1698 if(abs(timopt)==3)then 1699 list(:11)=(/530,354,355,571,532,533,630,535,536,584,587/) ; msg='lobpcgwf (abs(timopt)==3)' 1700 else if(abs(timopt)==4)then 1701 list(:8)=(/530,520,521,522,523,524,525,526/) ; msg='lobpcgwf (abs(timopt)==4)' 1702 ! else 1703 ! list(:3)=(/530,354,355/) 1704 ! msg='lobpcgwf (light analysis: for a deeper one, use abs(timopt)=3 or 4)' 1705 end if 1706 case(9) 1707 list(:4)=(/22,351,40,211/) ; msg='cgwf ' 1708 case(10) 1709 list(:8)=(/132,133,134,135,136,137,138,141/) ; msg='respfn ' 1710 case(11) 1711 list(:8)=(/141,142,143,144,120,146,147,TIMER_SIZE/) ; msg='dfpt_looppert ' 1712 case(12) 1713 list(:9)=(/120,154,121,157,152,158,160,150,564/) ; msg='dfpt_scfcv ' 1714 case(13) 1715 list(:9)=(/121,118,128,126,287,166,129,127,556/) ; msg='dfpt_vtorho ' 1716 case(14) 1717 list(:9)=(/128,131,122,845,288,214,113,130,565/) ; msg='dfpt_vtowfk ' 1718 case(15) 1719 list(:8)=(/122,140,352,197,212,227,228,844/) ; msg='dfpt_cgwf ' 1720 case(16) 1721 list(:8)=(/350,841,221,359,235,236,360,1580/) ; msg='getghc ' 1722 case(17) 1723 list(:21)=(/801,840,841,842,843,844,845,846,847,848,849,850,851,852,853,854,855,856,857,858,880/) 1724 msg='fourwf (upwards partitioning)' 1725 case(18) 1726 list(:5)=(/933,934,936,937,938/) ; msg='outkss ' 1727 case(19) 1728 list(:14)=(/301,302,315,316,319,304,305,320,321,306,307,308,309,310/) 1729 msg='screening ' 1730 case(20) 1731 list(:13)=(/401,402,403,404,405,406,407,408,409,421,423,424,425/); msg='sigma ' 1732 case(21) 1733 list(:9)=(/431,432,433,434,435,445,440,441,442/) ; msg='calc_sigc_me ' 1734 case(23) 1735 list(:11)=(/630,631,632,633,634,545,635,636,637,638,TIMER_SIZE/) ; msg='prep_getghc ' 1736 case(24) 1737 list(:4)=(/539,856,547,548/) ; msg='prep_fourwf ' 1738 case(25) 1739 list(:5)=(/570,231,232,581,TIMER_SIZE/) ; msg='prep_nonlop ' 1740 case(26) 1741 list(:6)=(/(ii,ii=790,795,1)/) ; msg='mkrho (upwards partitioning)' 1742 ! Disabled (temporarily ?) because the partitioning was not correct 1743 ! case(27);list(:17)=(/600,601,602,603,604,605,617,606,607,608,609,610,611,612,613,614,615/) 1744 ! msg='vtorhorec ' 1745 case(28) 1746 list(:10)=(/650,651,653,654,655,656,658,659,660,661/) ; msg='bethe_salpeter ' 1747 case(29) 1748 list(:8)=(/ (ii,ii=740,747,1) /) ; msg='suscep_stat ' 1749 case(30) 1750 list(:9)=(/750,751,848,849,753,756,859,757,755/) ; msg='susk ' 1751 case(31) 1752 list(:8)=(/760,761,764,861,871,765,862,872/) ; msg='suskmm ' 1753 case(32) 1754 list(:8)=(/ (ii,ii=710,717,1) /) ; msg='inwffil ' 1755 case(33) 1756 list(:10)=(/720,721,722,723,724,725,726,727,67,TIMER_SIZE/) ; msg='wfsinp ' 1757 case(34) 1758 list(:5)=(/770,771,772,272,290/) ; msg='initwf ' 1759 case(35) 1760 list(:9)=(/780,781,782,783,784,785,786,291,292/) ; msg='newkpt ' 1761 case(36) 1762 list(:8)=(/93,901,902,903,904,905,268,TIMER_SIZE/) ; msg='newvtr ' 1763 case(37) 1764 list(:2)=(/94,269/) ; msg='newrho ' 1765 case(38) 1766 list(:12)=(/9,1260,1261,1262,1263,1264,1265,1266,1267,1268,1269,1270/) ; msg='fourdp (upwards partitioning)' 1767 case(39) 1768 list(:8)=(/ (ii,ii=250,257,1) /) ; msg='afterscfloop ' 1769 case(40) 1770 list(:5)=(/ (ii,ii=910,914,1) /) ; msg='forstr ' 1771 case(41) 1772 list(:9)=(/920,921,922,923,924,925,926,927,928/) ; msg='forstrnps ' 1773 case(42) 1774 list(:4)=(/670,671,672,673/) ; msg='exc_build_ham ' 1775 case(43) 1776 list(:7)=(/ (ii,ii=680,686,1) /) ; msg='exc_build_block' 1777 case(44) 1778 list(:8)=(/ (ii,ii=690,697,1) /) ; msg='exc_haydock_driver ' 1779 case(45) 1780 list(:50)=(/ (ii,ii=1150,1199,1) /) ; msg='outscfcv ' 1781 case(46) 1782 list(:8)=(/ (ii,ii=620,627,1) /) ; msg='dmft ' 1783 case(47) 1784 list(:9)=(/ (ii,ii=1001,1009,1) /) ; msg='initberry ' 1785 case(50) 1786 list(:5)=(/1560,1561,1562,1563,1565/) ; msg='fock2ACE ' 1787 case(51) 1788 list(:5)=(/1504,1515,850,1270,237/) ; msg='fock_getghc -original' 1789 case(52) 1790 list(:5)=(/1504,1515,1512,1513,1514/) ; msg='fock_getghc -tight' 1791 case(53) 1792 list(:4)=(/1504,1505,1506,1507/) ; msg='fock_getghc big blocs' 1793 case(54) 1794 list(:11)=(/1504,1505,(ii,ii=1521,1528,1),1507/) ; msg='fock_getghc small blocs' 1795 case(55) 1796 list(:15)=(/1504,1512,1513,1514,1541,1521,1542,1523,1544,1545,1546,1527,1528,1547,1548/) 1797 msg='fock_getghc small blocs + fourXX, nonlop, xmpi_sum ' 1798 case(60) 1799 list(:13)=(/1600,1607,1630,1631,1632,1601,1603,1604,1605,1606,1608,1609,1610/) ; msg = 'chebfi' 1800 case(61) 1801 list(:3)=(/1620,1621,1622/) ; msg = 'mkinvovl' 1802 case(70) 1803 list(:5)=(/1701,1702,1703,1721,1722/) ; msg='gwls GW code' 1804 case(71) 1805 list(:16)=(/ (ii,ii=1703,1718,1) /) ; msg='gwls: compute_correlations_shift_lanczos' 1806 case(72) 1807 list(:10)=(/ (ii,ii=1724,1733,1) /) ; msg='gwls: Applying the susceptibility Pk' 1808 case(73) 1809 list(:7)=(/ (ii,ii=1734,1740,1) /) ; msg='gwls: Applying the model susceptibility Pk_model' 1810 case(74) 1811 list(:7)=(/ (ii,ii=1741,1747,1) /) ; msg='gwls: computing the matrix elements of eps_model^{-1}(w) -1 ' 1812 case(75) 1813 list(:19)=(/ (ii,ii=1640,1648,1), (ii,ii=1651,1660,1)/) ; msg='lobpcgwf2 core engine ' 1814 case(76) 1815 list(:12)=(/1750,1751,1752,1754,1755,1756,1757,1759,1760,1761,1762,1763/) ; msg='chebfiwf2 core engine ' 1816 case(77) 1817 list(:5)=(/1690,1691,1692,1693,1694/) ; msg='low-level xgScalapack type ' 1818 case(78) 1819 list(:8)=(/1662,1663,1664,1665,1666,1667,1668,1669/) ; msg='low-level xgTransposer type ' 1820 case(79) 1821 list(:12)=(/1300,1293,1302,1303,1304,1305,1363,1370,351,211,880,1301/) ; msg='cgwf_cprj' 1822 ! case(80) 1823 ! list(:10)=(/1100,1101,1102,1103,1104,1105,1106,1107,1108,1119/) ; msg='nonlop_ylm' 1824 case(81) 1825 list(:5)=(/1290,1293,1294,1295,1299/) ; msg='getcprj' 1826 case(82) 1827 list(:4)=(/1360,1363,1364,1362/) ; msg='getcsc' 1828 case(83) 1829 list(:5)=(/1370,235,1371,1372,1375/) ; msg='getchc' 1830 case(84) 1831 list(:19)=(/ (ii,ii=1670,1688,1) /) ; msg='low-level xgBlock type ' 1832 case default 1833 cycle ! This allows one to disable temporarily some partitionings 1834 1835 end select 1836 1837 nlist=0 1838 do itim=1,TIMER_SIZE 1839 if(list(itim)/=0)then 1840 nlist=nlist+1 1841 else 1842 exit 1843 end if 1844 end do 1845 1846 if(nlist==0)then 1847 cycle 1848 end if 1849 1850 if(ncount(list(1))/=0)then 1851 write(ount,'(/,a,a)')' Partitioning of ',trim(msg) 1852 subcpu=zero 1853 subwal=zero 1854 do ilist=1,nlist 1855 isort = list(ilist) 1856 ! When the LAST item is TIMER_SIZE, a complement is evaluated (count number set to -1) 1857 if(ilist==nlist .and. list(nlist)==TIMER_SIZE)then 1858 times(1,TIMER_SIZE)=times(1,list(1))-subcpu 1859 times(2,TIMER_SIZE)=times(2,list(1))-subwal 1860 ncount(TIMER_SIZE)=-1 1861 ftimes(1,TIMER_SIZE)=zero 1862 mflops(TIMER_SIZE)=0 1863 #if defined HAVE_TEST_TIME_PARTITIONING 1864 if(times(2,TIMER_SIZE)>1.2d0 .and. wallnm*times(2,TIMER_SIZE)>3.d0)then 1865 write(ount, '(3a,es16.6,4a,es16.6,2a)')& 1866 ' Note : the partitioning does not work well for this routine.',ch10,& 1867 ' The (other) Wall time ',times(2,TIMER_SIZE),ch10,& 1868 ' is bigger than 1.2 secs. ',ch10,& 1869 ' The (other) Wall time percentage ',wallnm*times(2,TIMER_SIZE),ch10,& 1870 ' is bigger than 3% ' 1871 else if (times(2,TIMER_SIZE)<0.2d0 .and. wallnm*times(2,TIMER_SIZE)<-0.2d0)then 1872 write(ount, '(3a,es16.6,2a)')& 1873 ' Note : the partitioning does not work well for this routine.',ch10,& 1874 ' The (other) Wall time percentage ',wallnm*times(2,TIMER_SIZE),ch10,& 1875 ' is negative ' 1876 end if 1877 #endif 1878 end if 1879 if(ncount(isort)/=0)then 1880 ! Do not write a slot if the wall time ratio is below a threshold 1881 ! However, also identifies when the wall time of a slot (here, a complement) is negative 1882 if(times(2,isort)*wallnm>0.02d0 .or. ilist==1 .or. times(2,isort)*wallnm<-tol3)then 1883 if((times(2,isort)*wallnm>0.02d0.or.ilist==1).and.times(2,isort) < 0.0001)times(2,isort)=-1.d0 1884 times(2,isort)=times(2,isort)+tol14 1885 write(ount,format01040)names(isort),& 1886 times(1,isort),times(1,isort)*cpunm,& 1887 times(2,isort),times(2,isort)*wallnm,ncount(isort), & 1888 times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 1889 end if 1890 if(ilist/=1)then 1891 subcpu=subcpu+times(1,isort) 1892 subwal=subwal+times(2,isort) 1893 else 1894 write(ount, '(a)' ) ' ' 1895 end if 1896 end if 1897 end do 1898 1899 subwal = subwal + tol14 1900 write(ount, 01201 ) subcpu,subcpu*cpunm,subwal,subwal*wallnm, subcpu/subwal,subcpu/subwal/nthreads 1901 #ifdef HAVE_TEST_TIME_PARTITIONING 1902 if( wallnm*abs(subwal-times(2,list(1)))>1.d0 .and. abs(subwal-times(2,list(1)))>0.2d0 )then 1903 write(ount, '(3a,es16.6,2a,es16.6,4a,es16.6,2a,es16.6,6a,i4)')& 1904 ' Note : the partitioning does not work well for this routine.',ch10,& 1905 ' The subtotal Wall time ',subwal,ch10,& 1906 ' differs from the total Wall time ',times(2,list(1)),ch10,& 1907 ' by more than 0.2 secs.',ch10,& 1908 ' The subtotal Wall time percentage ',wallnm*subwal,ch10,& 1909 ' differs from the total Wall time %',wallnm*times(2,list(1)),ch10,& 1910 ' by more than 1%. ',ch10,& 1911 ' The partitioning might not have been coded properly.',ch10,& 1912 ' nlist=',nlist 1913 do ilist=1,nlist 1914 write(ount, '(a,i4,i4,es16.6,i8)' )& 1915 ' ilist,list(ilist),wallnm*times(2,list(ilist)),ncount(list(ilist))=',& 1916 ilist,isort,wallnm*times(2,isort),ncount(isort) 1917 end do 1918 end if 1919 #endif 1920 end if 1921 1922 end do ! End of loop on partitionings 1923 1924 ! For parallel case 1925 if(xmpi_paral==1)then 1926 write(ount, '(a,/,a)' )'-','-Synchronisation (=leave_test) and MPI calls ' 1927 nlist=14 1928 list(:nlist)=(/48,61,62,63,64,65,66,67,71,85,86,543,544,787/) 1929 subcpu=zero; subwal=zero 1930 if(ncount(list(1))/=0)then 1931 do ilist=1,nlist 1932 isort = list(ilist) 1933 ! 1934 if (ncount(isort)/=0) then 1935 times(2,isort)=times(2,isort)+tol14 1936 write(ount,format01040)names(isort),& 1937 times(1,isort),times(1,isort)*cpunm,& 1938 times(2,isort),times(2,isort)*wallnm,ncount(isort), & 1939 times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 1940 1941 if(ilist/=1)then 1942 subcpu=subcpu+times(1,isort) 1943 subwal=subwal+times(2,isort) 1944 else 1945 write(ount, '(a)' ) '-' 1946 end if 1947 end if !ncount 1948 end do !ilist 1949 1950 subwal = subwal + tol14 1951 write(ount, 01200 ) subcpu,subcpu*cpunm,subwal,subwal*wallnm, subcpu/subwal,subcpu/subwal/nthreads 1952 end if !ncount 1953 end if !xmpi_paral 1954 1955 nlist=27 1956 list(:nlist)=(/47,49,51,801,72,73,74,77,78,79,97,82,87,88,436,437,438,439,443,444,804,805,331,332,333,1280,1281/) 1957 flag_write=1 1958 do ilist=1,nlist 1959 isort = list(ilist) 1960 if(ncount(isort)/=0)then 1961 if(flag_write==1)then 1962 write(ount, '(/,a)' ) ' Additional information' 1963 flag_write=0 1964 end if 1965 times(2,isort)=times(2,isort)+tol14 1966 write(ount,format01040)names(isort),& 1967 times(1,isort),times(1,isort)*cpunm,times(2,isort),times(2,isort)*wallnm,ncount(isort), & 1968 times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 1969 end if 1970 end do 1971 1972 nlist=23 1973 list(:nlist)=(/550,551,552,553,554,555,556,558,559,560,561,562,563,564,565,566,567,593,594,595,596,597,598/) 1974 flag_write=1 1975 do ilist=1,nlist 1976 isort = list(ilist) 1977 if(ncount(isort)/=0)then 1978 if(flag_write==1)then 1979 write(ount, '(/,a)' ) ' Additional information about PAW segments' 1980 flag_write=0 1981 end if 1982 times(2,isort)=times(2,isort)+tol14 1983 write(ount,format01040)names(isort),& 1984 times(1,isort),times(1,isort)*cpunm,times(2,isort),times(2,isort)*wallnm,ncount(isort), & 1985 times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 1986 end if 1987 end do 1988 1989 nlist=3 1990 list(:nlist)=(/1795,1796,1797/) 1991 flag_write=1 1992 do ilist=1,nlist 1993 isort = list(ilist) 1994 if(ncount(isort)/=0)then 1995 if(flag_write==1)then 1996 write(ount, '(/,a)' ) ' Additional information about diagonalization algorithm segments' 1997 flag_write=0 1998 end if 1999 times(2,isort)=times(2,isort)+tol14 2000 write(ount,format01040)names(isort),& 2001 times(1,isort),times(1,isort)*cpunm,times(2,isort),times(2,isort)*wallnm,ncount(isort), & 2002 times(1,isort)/times(2,isort),times(1,isort)/times(2,isort)/nthreads 2003 end if 2004 end do 2005 2006 ! The detailed analysis cannot be done in the multidataset mode 2007 if(ndtset<2)then 2008 write(ount, '(/,/,a,/,a,/,a)' ) & 2009 ' Detailed analysis of some time consuming routines ',& 2010 ' tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata',& 2011 ' (sec) (msec) (microsec)' 2012 nlist=9 2013 list(:nlist)=(/802,803,9,75,76,77,210,11,1795/) 2014 do ilist=1,nlist 2015 isort = list(ilist) 2016 if(ncount(isort)/=0)then 2017 write(ount, '(a,a24,f12.3,i10,f12.3,i10,f12.3)' )'- ',names(isort),& 2018 times(1,isort),ncount(isort),& 2019 1000.0_dp*times(1,isort)/dble(ncount(isort)),ndata(isort),& 2020 1000000.0_dp*times(1,isort)/dble(ncount(isort)*dble(ndata(isort))) 2021 else 2022 write(ount, '(a,a24,f12.3,i10)' )'- ',names(isort),times(1,isort),ncount(isort) 2023 end if 2024 end do !ilist 2025 else 2026 write(ount,'(/,a)') ' timana : in multi dataset mode, the more detailed analysis is not done.' 2027 end if !ndtset 2028 2029 end if ! End the condition of timopt<0 2030 2031 end if ! me==0 2032 2033 ABI_FREE(list) 2034 2035 end subroutine timana