Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Sets up and terminates the global environment variables
10 : !> \par History
11 : !> - Merged with Quickstep MODULE start_program_run (17.01.2002,MK)
12 : !> - Compile information added (16.01.2002,MK)
13 : !> - Merged with MODULE cp2k_input, some rearrangements (30.10.2002,MK)
14 : !> - Update seed input (24.10.2016,MK)
15 : !> \author JGH,MK
16 : ! **************************************************************************************************
17 : MODULE environment
18 : USE bibliography, ONLY: Frigo2005,&
19 : Marek2014,&
20 : Solca2024,&
21 : cite_reference
22 : USE cp2k_info, ONLY: &
23 : compile_arch, compile_date, compile_host, compile_revision, cp2k_flags, cp2k_home, &
24 : cp2k_version, cp2k_year, get_runtime_info, r_host_name, r_pid, r_user_name
25 : USE cp_error_handling, ONLY: warning_counter
26 : USE cp_files, ONLY: close_file,&
27 : get_data_dir,&
28 : open_file
29 : USE cp_fm_cholesky, ONLY: FM_CHOLESKY_TYPE_DLAF,&
30 : FM_CHOLESKY_TYPE_SCALAPACK,&
31 : cholesky_type,&
32 : dlaf_cholesky_n_min
33 : USE cp_fm_diag, ONLY: FM_DIAG_TYPE_CUSOLVER,&
34 : FM_DIAG_TYPE_DLAF,&
35 : FM_DIAG_TYPE_ELPA,&
36 : FM_DIAG_TYPE_SCALAPACK,&
37 : diag_finalize,&
38 : diag_init,&
39 : eps_check_diag_default
40 : USE cp_fm_diag_utils, ONLY: cp_fm_redistribute_init
41 : USE cp_fm_struct, ONLY: cp_fm_struct_config
42 : USE cp_fm_types, ONLY: cp_fm_get_mm_type,&
43 : cp_fm_setup
44 : USE cp_log_handling, ONLY: &
45 : cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
46 : cp_logger_get_default_unit_nr, cp_logger_release, cp_logger_set, cp_logger_type, &
47 : cp_rm_default_logger, cp_to_string
48 : USE cp_output_handling, ONLY: cp_mpi_io_set,&
49 : cp_print_key_finished_output,&
50 : cp_print_key_unit_nr,&
51 : debug_print_level,&
52 : high_print_level,&
53 : low_print_level,&
54 : medium_print_level,&
55 : silent_print_level
56 : USE fft_tools, ONLY: FWFFT,&
57 : fft3d,&
58 : finalize_fft,&
59 : init_fft
60 : USE force_env_types, ONLY: multiple_fe_list
61 : USE gamma, ONLY: deallocate_md_ftable
62 : USE global_types, ONLY: global_environment_type
63 : USE grid_api, ONLY: GRID_BACKEND_AUTO,&
64 : GRID_BACKEND_CPU,&
65 : GRID_BACKEND_DGEMM,&
66 : GRID_BACKEND_GPU,&
67 : GRID_BACKEND_HIP,&
68 : GRID_BACKEND_REF
69 : USE header, ONLY: cp2k_footer,&
70 : cp2k_header
71 : USE input_constants, ONLY: &
72 : callgraph_all, callgraph_none, do_cosma, do_cp2k, do_dgemm_blas, do_dgemm_spla, do_eip, &
73 : do_farming, do_fft_fftw3, do_fft_sg, do_fist, do_qs, do_scalapack, do_sirius, do_test, &
74 : energy_run, mol_dyn_run, none_run
75 : USE input_cp2k_global, ONLY: create_global_section
76 : USE input_enumeration_types, ONLY: enum_i2c,&
77 : enumeration_type
78 : USE input_keyword_types, ONLY: keyword_get,&
79 : keyword_type
80 : USE input_section_types, ONLY: &
81 : section_get_ival, section_get_keyword, section_get_lval, section_get_rval, &
82 : section_release, section_type, section_vals_get, section_vals_get_subs_vals, &
83 : section_vals_get_subs_vals3, section_vals_type, section_vals_val_get, section_vals_val_set
84 : USE kinds, ONLY: default_path_length,&
85 : default_string_length,&
86 : dp,&
87 : int_8,&
88 : print_kind_info
89 : USE local_gemm_api, ONLY: local_gemm_set_library
90 : USE machine, ONLY: &
91 : flush_should_flush, m_cpuid, m_cpuid_name, m_cpuid_static, m_cpuid_vlen, m_cpuinfo, &
92 : m_energy, m_memory_details, m_omp_get_stacksize, m_omp_trace_issues, m_procrun
93 : USE message_passing, ONLY: mp_collect_timings,&
94 : mp_para_env_type
95 : USE mp_perf_env, ONLY: add_mp_perf_env,&
96 : describe_mp_perf_env,&
97 : rm_mp_perf_env
98 : USE orbital_pointers, ONLY: deallocate_orbital_pointers,&
99 : init_orbital_pointers
100 : USE orbital_transformation_matrices, ONLY: deallocate_spherical_harmonics,&
101 : init_spherical_harmonics
102 : USE parallel_rng_types, ONLY: GAUSSIAN,&
103 : check_rng,&
104 : rng_stream_type,&
105 : write_rng_matrices
106 : USE physcon, ONLY: write_physcon
107 : USE reference_manager, ONLY: collect_citations_from_ranks,&
108 : print_cited_references
109 : USE string_utilities, ONLY: ascii_to_string,&
110 : integer_to_string,&
111 : string_to_ascii
112 : USE timings, ONLY: add_timer_env,&
113 : global_timings_level,&
114 : rm_timer_env,&
115 : root_cp2k_name,&
116 : timings_setup_tracing
117 : USE timings_report, ONLY: cost_type_energy,&
118 : cost_type_time,&
119 : timings_report_callgraph,&
120 : timings_report_print
121 : USE voronoi_interface, ONLY: finalize_libvori
122 :
123 : !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
124 : #include "./base/base_uses.f90"
125 :
126 : IMPLICIT NONE
127 :
128 : PRIVATE
129 :
130 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'environment'
131 :
132 : ! Public subroutines
133 :
134 : PUBLIC :: cp2k_finalize, cp2k_init, cp2k_read, cp2k_setup, cp2k_get_walltime
135 :
136 : CONTAINS
137 :
138 : ! **************************************************************************************************
139 : !> \brief Initializes a CP2K run (setting of the global environment variables)
140 : !> \param para_env ...
141 : !> \param output_unit ...
142 : !> \param globenv ...
143 : !> \param input_file_name ...
144 : !> \param wdir ...
145 : !> \par History
146 : !> JGH (28.11.2001) : default for pp_library_path
147 : !> - print keys added (17.01.2002, MK)
148 : !> - merged with cp2k_input (30.10.2002,MK)
149 : !> \author JGH,MK
150 : ! **************************************************************************************************
151 9755 : SUBROUTINE cp2k_init(para_env, output_unit, globenv, input_file_name, wdir)
152 :
153 : TYPE(mp_para_env_type), POINTER :: para_env
154 : INTEGER :: output_unit
155 : TYPE(global_environment_type), POINTER :: globenv
156 : CHARACTER(LEN=*) :: input_file_name
157 : CHARACTER(LEN=*), OPTIONAL :: wdir
158 :
159 : CHARACTER(LEN=10*default_string_length) :: cp_flags
160 : INTEGER :: i, ilen, my_output_unit
161 : TYPE(cp_logger_type), POINTER :: logger
162 :
163 : ! create a timer_env
164 :
165 9755 : CALL add_timer_env()
166 :
167 : ! Message passing performance
168 9755 : CALL add_mp_perf_env()
169 :
170 : ! Init the default logger
171 9755 : IF (para_env%is_source()) THEN
172 4981 : my_output_unit = output_unit
173 : ELSE
174 4774 : my_output_unit = -1
175 : END IF
176 9755 : NULLIFY (logger)
177 : CALL cp_logger_create(logger, para_env=para_env, &
178 : default_global_unit_nr=output_unit, &
179 9755 : close_global_unit_on_dealloc=.FALSE.)
180 9755 : CALL cp_add_default_logger(logger)
181 9755 : CALL cp_logger_release(logger)
182 :
183 : ! Initialize timing
184 9755 : CALL timeset(root_cp2k_name, globenv%handle)
185 :
186 : ! Print header
187 10275 : CALL cp2k_header(my_output_unit, wdir)
188 :
189 9755 : IF (my_output_unit > 0) THEN
190 : WRITE (UNIT=my_output_unit, FMT="(/,T2,A,T31,A50)") &
191 4981 : "CP2K| version string: ", ADJUSTR(TRIM(cp2k_version))
192 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T41,A40)") &
193 4981 : "CP2K| source code revision number:", &
194 9962 : ADJUSTR(compile_revision)
195 4981 : cp_flags = cp2k_flags()
196 4981 : ilen = LEN_TRIM(cp_flags)
197 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
198 4981 : "CP2K| "//cp_flags(1:73)
199 4981 : IF (ilen > 73) THEN
200 14943 : DO i = 0, (ilen - 75)/61
201 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
202 14943 : "CP2K| "//TRIM(cp_flags(74 + i*61:MIN(74 + (i + 1)*61, ilen)))
203 : END DO
204 : END IF
205 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T41,A40)") &
206 4981 : "CP2K| is freely available from ", &
207 9962 : ADJUSTR(TRIM(cp2k_home))
208 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
209 4981 : "CP2K| Program compiled at", &
210 9962 : ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
211 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
212 4981 : "CP2K| Program compiled on", &
213 9962 : ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
214 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
215 4981 : "CP2K| Program compiled for", &
216 9962 : ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
217 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
218 4981 : "CP2K| Data directory path", &
219 9962 : ADJUSTR(TRIM(get_data_dir()))
220 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
221 4981 : "CP2K| Input file name", &
222 9962 : ADJUSTR(TRIM(input_file_name))
223 4981 : FLUSH (my_output_unit) ! ignore &GLOBAL / FLUSH_SHOULD_FLUSH
224 : END IF
225 :
226 : #if defined(__FAST_MATH__)
227 : CALL cp_warn(__LOCATION__, &
228 : "During compilation one of the following flags was active:"// &
229 : " `-ffast-math` (GCC)"// &
230 : " `-hfpN` (Cray, N > 0, default N=2)"// &
231 : " This can lead to wrong results and numerical instabilities"// &
232 : " and is therefore no longer supported.")
233 :
234 : #if !defined(__FORCE_USE_FAST_MATH)
235 : #error "-ffast-math (GCC) or -hfpN (N>0, Cray) can lead to wrong results and numerical instabilities and are therefore no longer supported"
236 : #endif
237 : #endif
238 :
239 : #if defined(NDEBUG)
240 : #error "Please do not build CP2K with NDEBUG. There is no performance advantage and asserts will save your neck."
241 : #endif
242 :
243 9755 : END SUBROUTINE cp2k_init
244 :
245 : ! **************************************************************************************************
246 : !> \brief echoes the list of host names and pids
247 : !> \param para_env ...
248 : !> \param output_unit ...
249 : ! **************************************************************************************************
250 2 : SUBROUTINE echo_all_hosts(para_env, output_unit)
251 : TYPE(mp_para_env_type), POINTER :: para_env
252 : INTEGER :: output_unit
253 :
254 : CHARACTER(LEN=default_string_length) :: string
255 : INTEGER :: ipe
256 2 : INTEGER, ALLOCATABLE, DIMENSION(:) :: all_pid
257 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: all_host
258 :
259 : ! Print a list of all started processes
260 :
261 6 : ALLOCATE (all_pid(para_env%num_pe))
262 6 : all_pid(:) = 0
263 2 : all_pid(para_env%mepos + 1) = r_pid
264 :
265 2 : CALL para_env%sum(all_pid)
266 6 : ALLOCATE (all_host(30, para_env%num_pe))
267 126 : all_host(:, :) = 0
268 2 : CALL string_to_ascii(r_host_name, all_host(:, para_env%mepos + 1))
269 2 : CALL para_env%sum(all_host)
270 2 : IF (output_unit > 0) THEN
271 :
272 1 : WRITE (UNIT=output_unit, FMT="(T2,A)") ""
273 3 : DO ipe = 1, para_env%num_pe
274 2 : CALL ascii_to_string(all_host(:, ipe), string)
275 : WRITE (UNIT=output_unit, FMT="(T2,A,T63,I8,T71,I10)") &
276 : TRIM(r_user_name)//"@"//TRIM(string)// &
277 3 : " has created rank and process ", ipe - 1, all_pid(ipe)
278 : END DO
279 1 : WRITE (UNIT=output_unit, FMT="(T2,A)") ""
280 : END IF
281 2 : DEALLOCATE (all_pid)
282 2 : DEALLOCATE (all_host)
283 :
284 2 : END SUBROUTINE echo_all_hosts
285 :
286 : ! **************************************************************************************************
287 : !> \brief echoes the list the number of process per host
288 : !> \param para_env ...
289 : !> \param output_unit ...
290 : ! **************************************************************************************************
291 2 : SUBROUTINE echo_all_process_host(para_env, output_unit)
292 : TYPE(mp_para_env_type), POINTER :: para_env
293 : INTEGER :: output_unit
294 :
295 : CHARACTER(LEN=default_string_length) :: string, string_sec
296 : INTEGER :: ipe, jpe, nr_occu
297 2 : INTEGER, ALLOCATABLE, DIMENSION(:) :: all_pid
298 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: all_host
299 :
300 6 : ALLOCATE (all_host(30, para_env%num_pe))
301 126 : all_host(:, :) = 0
302 :
303 2 : IF (m_procrun(r_pid) .EQ. 1) THEN
304 2 : CALL string_to_ascii(r_host_name, all_host(:, para_env%mepos + 1))
305 2 : CALL para_env%sum(all_host)
306 : END IF
307 :
308 2 : IF (output_unit > 0) THEN
309 3 : ALLOCATE (all_pid(para_env%num_pe))
310 3 : all_pid(:) = 0
311 :
312 1 : WRITE (UNIT=output_unit, FMT="(T2,A)") ""
313 3 : DO ipe = 1, para_env%num_pe
314 2 : nr_occu = 0
315 3 : IF (all_pid(ipe) .NE. -1) THEN
316 1 : CALL ascii_to_string(all_host(:, ipe), string)
317 3 : DO jpe = 1, para_env%num_pe
318 2 : CALL ascii_to_string(all_host(:, jpe), string_sec)
319 3 : IF (string .EQ. string_sec) THEN
320 2 : nr_occu = nr_occu + 1
321 2 : all_pid(jpe) = -1
322 : END IF
323 : END DO
324 : WRITE (UNIT=output_unit, FMT="(T2,A,T63,I8,A)") &
325 : TRIM(r_user_name)//"@"//TRIM(string)// &
326 1 : " is running ", nr_occu, " processes"
327 1 : WRITE (UNIT=output_unit, FMT="(T2,A)") ""
328 : END IF
329 : END DO
330 1 : DEALLOCATE (all_pid)
331 :
332 : END IF
333 :
334 2 : DEALLOCATE (all_host)
335 :
336 2 : END SUBROUTINE echo_all_process_host
337 :
338 : ! **************************************************************************************************
339 : !> \brief read part of cp2k_init
340 : !> \param root_section ...
341 : !> \param para_env ...
342 : !> \param globenv the globenv
343 : !> \author fawzi
344 : !> \note
345 : !> The following routines need to be synchronized wrt. adding/removing
346 : !> of the default environments (logging, performance,error):
347 : !> environment:cp2k_init, environment:cp2k_finalize,
348 : !> f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults,
349 : !> f77_interface:create_force_env, f77_interface:destroy_force_env
350 : ! **************************************************************************************************
351 9755 : SUBROUTINE cp2k_read(root_section, para_env, globenv)
352 :
353 : TYPE(section_vals_type), POINTER :: root_section
354 : TYPE(mp_para_env_type), POINTER :: para_env
355 : TYPE(global_environment_type), POINTER :: globenv
356 :
357 : CHARACTER(LEN=3*default_string_length) :: message
358 : CHARACTER(LEN=default_string_length) :: c_val
359 : INTEGER :: i, iw
360 : TYPE(cp_logger_type), POINTER :: logger
361 :
362 : ! Read the input/output section
363 :
364 9755 : logger => cp_get_default_logger()
365 :
366 : ! try to use better names for the local log if it is not too late
367 : CALL section_vals_val_get(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
368 9755 : c_val=c_val)
369 9755 : IF (c_val /= "") THEN
370 : CALL cp_logger_set(logger, &
371 144 : local_filename=TRIM(c_val)//"_localLog")
372 : END IF
373 :
374 : ! Process project name
375 9755 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
376 9755 : IF (INDEX(c_val(:LEN_TRIM(c_val)), " ") > 0) THEN
377 : message = "Project name <"//TRIM(c_val)// &
378 2 : "> contains spaces which will be replaced with underscores"
379 2 : CPWARN(TRIM(message))
380 24 : DO i = 1, LEN_TRIM(c_val)
381 : ! Replace space with underscore
382 24 : IF (c_val(i:i) == " ") c_val(i:i) = "_"
383 : END DO
384 2 : CALL section_vals_val_set(root_section, "GLOBAL%PROJECT", c_val=TRIM(c_val))
385 : END IF
386 9755 : IF (c_val /= "") THEN
387 9755 : CALL cp_logger_set(logger, local_filename=TRIM(c_val)//"_localLog")
388 : END IF
389 9755 : logger%iter_info%project_name = c_val
390 :
391 9755 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", i_val=logger%iter_info%print_level)
392 :
393 : ! Read the CP2K section
394 9755 : CALL read_cp2k_section(root_section, para_env, globenv)
395 :
396 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/BASIC_DATA_TYPES", &
397 9755 : extension=".Log")
398 9755 : IF (iw > 0) CALL print_kind_info(iw)
399 : CALL cp_print_key_finished_output(iw, logger, root_section, &
400 9755 : "GLOBAL%PRINT/BASIC_DATA_TYPES")
401 :
402 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/PHYSCON", &
403 9755 : extension=".Log")
404 9755 : IF (iw > 0) CALL write_physcon(iw)
405 : CALL cp_print_key_finished_output(iw, logger, root_section, &
406 9755 : "GLOBAL%PRINT/PHYSCON")
407 :
408 9755 : END SUBROUTINE cp2k_read
409 :
410 : ! **************************************************************************************************
411 : !> \brief globenv initializations that need the input and error
412 : !> \param root_section ...
413 : !> \param para_env ...
414 : !> \param globenv the global environment to initialize
415 : !> \author fawzi
416 : !> \note
417 : !> if possible do the initializations here as the environment
418 : !> (error,...) is setup, instead of cp2k_init
419 : ! **************************************************************************************************
420 19510 : SUBROUTINE cp2k_setup(root_section, para_env, globenv)
421 :
422 : TYPE(section_vals_type), POINTER :: root_section
423 : TYPE(mp_para_env_type), POINTER :: para_env
424 : TYPE(global_environment_type), POINTER :: globenv
425 :
426 : INTEGER :: iw, maxl
427 9755 : INTEGER, DIMENSION(:), POINTER :: seed_vals
428 : REAL(KIND=dp), DIMENSION(3, 2) :: initial_seed
429 : TYPE(cp_logger_type), POINTER :: logger
430 :
431 9755 : NULLIFY (logger)
432 19510 : logger => cp_get_default_logger()
433 :
434 : ! Initialize the parallel random number generator
435 :
436 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/RNG_MATRICES", &
437 9755 : extension=".Log")
438 9755 : IF (iw > 0) THEN
439 1 : CALL write_rng_matrices(iw)
440 : END IF
441 :
442 : CALL cp_print_key_finished_output(iw, logger, root_section, &
443 9755 : "GLOBAL%PRINT/RNG_MATRICES")
444 :
445 : ! Initialize a global normally Gaussian distributed (pseudo)random number stream
446 :
447 9755 : CALL section_vals_val_get(root_section, "GLOBAL%SEED", i_vals=seed_vals)
448 9755 : IF (SIZE(seed_vals) == 1) THEN
449 87795 : initial_seed(:, :) = REAL(seed_vals(1), KIND=dp)
450 0 : ELSE IF (SIZE(seed_vals) == 6) THEN
451 0 : initial_seed(1:3, 1:2) = RESHAPE(REAL(seed_vals(:), KIND=dp), (/3, 2/))
452 : ELSE
453 0 : CPABORT("Supply exactly 1 or 6 arguments for SEED in &GLOBAL only!")
454 : END IF
455 :
456 : globenv%gaussian_rng_stream = rng_stream_type( &
457 : name="Global Gaussian random numbers", &
458 : distribution_type=GAUSSIAN, &
459 : seed=initial_seed, &
460 9755 : extended_precision=.TRUE.)
461 :
462 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/RNG_CHECK", &
463 9755 : extension=".Log")
464 9755 : IF (iw > 0) THEN
465 1 : CALL check_rng(iw, para_env%is_source())
466 : END IF
467 :
468 : CALL cp_print_key_finished_output(iw, logger, root_section, &
469 9755 : "GLOBAL%PRINT/RNG_CHECK")
470 :
471 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG", &
472 9755 : extension=".Log")
473 9755 : IF (iw > 0) &
474 1 : CALL globenv%gaussian_rng_stream%write(iw, write_all=.TRUE.)
475 :
476 : CALL cp_print_key_finished_output(iw, logger, root_section, &
477 9755 : "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG")
478 :
479 9755 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT%SPHERICAL_HARMONICS", i_val=maxl)
480 9755 : IF (maxl >= 0) THEN
481 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT", &
482 2 : extension=".Log")
483 2 : CALL init_orbital_pointers(maxl)
484 2 : CALL init_spherical_harmonics(maxl, iw)
485 2 : CALL deallocate_spherical_harmonics()
486 2 : CALL deallocate_orbital_pointers()
487 : CALL cp_print_key_finished_output(iw, logger, root_section, &
488 2 : "GLOBAL%PRINT")
489 : END IF
490 :
491 9755 : END SUBROUTINE cp2k_setup
492 :
493 : ! **************************************************************************************************
494 : !> \brief read the global section of new input
495 : !> \param root_section ...
496 : !> \param para_env ...
497 : !> \param globenv ...
498 : !> \par History
499 : !> 06-2005 [created]
500 : !> \author MI
501 : !> \note
502 : !> Should not be required anymore once everything is converted
503 : !> to get information directly from the input structure
504 : ! **************************************************************************************************
505 146325 : SUBROUTINE read_global_section(root_section, para_env, globenv)
506 :
507 : TYPE(section_vals_type), POINTER :: root_section
508 : TYPE(mp_para_env_type), POINTER :: para_env
509 : TYPE(global_environment_type), POINTER :: globenv
510 :
511 : CHARACTER(LEN=6), PARAMETER :: start_section_label = "GLOBAL"
512 :
513 : CHARACTER(LEN=13) :: omp_stacksize, tracing_string
514 : CHARACTER(LEN=6) :: print_level_string
515 : CHARACTER(LEN=default_path_length) :: basis_set_file_name, coord_file_name, &
516 : mm_potential_file_name, &
517 : potential_file_name
518 : CHARACTER(LEN=default_string_length) :: env_num, model_name, project_name
519 : CHARACTER(LEN=default_string_length), &
520 9755 : DIMENSION(:), POINTER :: trace_routines
521 : INTEGER :: cpuid, cpuid_static, i_cholesky, i_dgemm, i_diag, i_fft, i_grid_backend, &
522 : iforce_eval, method_name_id, n_rep_val, nforce_eval, num_threads, output_unit, &
523 : print_level, trace_max, unit_nr
524 : INTEGER(kind=int_8) :: Buffers, Buffers_avr, Buffers_max, Buffers_min, Cached, Cached_avr, &
525 : Cached_max, Cached_min, MemFree, MemFree_avr, MemFree_max, MemFree_min, MemLikelyFree, &
526 : MemLikelyFree_avr, MemLikelyFree_max, MemLikelyFree_min, MemTotal, MemTotal_avr, &
527 : MemTotal_max, MemTotal_min, Slab, Slab_avr, Slab_max, Slab_min, SReclaimable, &
528 : SReclaimable_avr, SReclaimable_max, SReclaimable_min
529 9755 : INTEGER, DIMENSION(:), POINTER :: i_force_eval
530 : LOGICAL :: ata, do_echo_all_hosts, efl, explicit, &
531 : flag, report_maxloc, trace, &
532 : trace_master
533 : TYPE(cp_logger_type), POINTER :: logger
534 : TYPE(enumeration_type), POINTER :: enum1, enum2
535 : TYPE(keyword_type), POINTER :: keyword
536 : TYPE(section_type), POINTER :: section
537 : TYPE(section_vals_type), POINTER :: dft_section, force_env_sections, &
538 : global_section, qmmm_section, &
539 : subsys_section
540 :
541 9755 : NULLIFY (dft_section, global_section, i_force_eval)
542 :
543 19510 : logger => cp_get_default_logger()
544 9755 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
545 9755 : CALL section_vals_val_get(global_section, "BLACS_GRID", i_val=globenv%blacs_grid_layout)
546 9755 : CALL section_vals_val_get(global_section, "BLACS_REPEATABLE", l_val=globenv%blacs_repeatable)
547 9755 : CALL section_vals_val_get(global_section, "PREFERRED_DIAG_LIBRARY", i_val=i_diag)
548 9755 : CALL section_vals_val_get(global_section, "PREFERRED_CHOLESKY_LIBRARY", i_val=i_cholesky)
549 9755 : CALL section_vals_val_get(global_section, "PREFERRED_DGEMM_LIBRARY", i_val=i_dgemm)
550 9755 : CALL section_vals_val_get(global_section, "EPS_CHECK_DIAG", r_val=globenv%eps_check_diag)
551 9755 : CALL section_vals_val_get(global_section, "ENABLE_MPI_IO", l_val=flag)
552 9755 : CALL cp_mpi_io_set(flag)
553 9755 : CALL section_vals_val_get(global_section, "ELPA_KERNEL", i_val=globenv%k_elpa)
554 9755 : CALL section_vals_val_get(global_section, "ELPA_NEIGVEC_MIN", i_val=globenv%elpa_neigvec_min)
555 9755 : CALL section_vals_val_get(global_section, "ELPA_QR", l_val=globenv%elpa_qr)
556 9755 : CALL section_vals_val_get(global_section, "ELPA_QR_UNSAFE", l_val=globenv%elpa_qr_unsafe)
557 9755 : unit_nr = cp_print_key_unit_nr(logger, global_section, "PRINT_ELPA", extension=".Log")
558 9755 : IF (unit_nr > 0) globenv%elpa_print = .TRUE.
559 9755 : CALL cp_print_key_finished_output(unit_nr, logger, global_section, "PRINT_ELPA")
560 9755 : CALL section_vals_val_get(global_section, "DLAF_NEIGVEC_MIN", i_val=globenv%dlaf_neigvec_min)
561 9755 : CALL section_vals_val_get(global_section, "DLAF_CHOLESKY_N_MIN", i_val=globenv%dlaf_cholesky_n_min)
562 9755 : CALL section_vals_val_get(global_section, "PREFERRED_FFT_LIBRARY", i_val=i_fft)
563 9755 : CALL section_vals_val_get(global_section, "PRINT_LEVEL", i_val=print_level)
564 9755 : CALL section_vals_val_get(global_section, "PROGRAM_NAME", i_val=globenv%prog_name_id)
565 9755 : CALL section_vals_val_get(global_section, "FFT_POOL_SCRATCH_LIMIT", i_val=globenv%fft_pool_scratch_limit)
566 9755 : CALL section_vals_val_get(global_section, "FFTW_PLAN_TYPE", i_val=globenv%fftw_plan_type)
567 9755 : CALL section_vals_val_get(global_section, "PROJECT_NAME", c_val=project_name)
568 9755 : CALL section_vals_val_get(global_section, "FFTW_WISDOM_FILE_NAME", c_val=globenv%fftw_wisdom_file_name)
569 9755 : CALL section_vals_val_get(global_section, "RUN_TYPE", i_val=globenv%run_type_id)
570 : CALL cp2k_get_walltime(section=global_section, keyword_name="WALLTIME", &
571 9755 : walltime=globenv%cp2k_target_time)
572 9755 : CALL section_vals_val_get(global_section, "TRACE", l_val=trace)
573 9755 : CALL section_vals_val_get(global_section, "TRACE_MASTER", l_val=trace_MASTER)
574 9755 : CALL section_vals_val_get(global_section, "TRACE_MAX", i_val=trace_max)
575 9755 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", explicit=explicit)
576 9755 : IF (explicit) THEN
577 0 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", c_vals=trace_routines)
578 : ELSE
579 9755 : NULLIFY (trace_routines)
580 : END IF
581 9755 : CALL section_vals_val_get(global_section, "FLUSH_SHOULD_FLUSH", l_val=flush_should_flush)
582 9755 : CALL section_vals_val_get(global_section, "ECHO_ALL_HOSTS", l_val=do_echo_all_hosts)
583 9755 : report_maxloc = section_get_lval(global_section, "TIMINGS%REPORT_MAXLOC")
584 9755 : global_timings_level = section_get_ival(global_section, "TIMINGS%TIMINGS_LEVEL")
585 9755 : do_echo_all_hosts = do_echo_all_hosts .OR. report_maxloc
586 9755 : force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
587 9755 : CALL section_vals_get(force_env_sections, n_repetition=nforce_eval)
588 : output_unit = cp_print_key_unit_nr(logger, global_section, "PROGRAM_RUN_INFO", &
589 9755 : extension=".log")
590 :
591 9755 : CALL fm_setup(global_section)
592 9755 : CALL fm_diag_rules_setup(global_section)
593 9755 : CALL dgemm_setup(global_section)
594 :
595 9755 : IF (trace .AND. (.NOT. trace_master .OR. para_env%mepos == 0)) THEN
596 0 : unit_nr = -1
597 0 : IF (logger%para_env%is_source() .OR. .NOT. trace_master) &
598 0 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
599 0 : WRITE (tracing_string, "(I6.6,A1,I6.6)") para_env%mepos, ":", para_env%num_pe
600 0 : IF (ASSOCIATED(trace_routines)) THEN
601 0 : CALL timings_setup_tracing(trace_max, unit_nr, tracing_string, trace_routines)
602 : ELSE
603 0 : CALL timings_setup_tracing(trace_max, unit_nr, tracing_string)
604 : END IF
605 : END IF
606 :
607 9755 : CALL section_vals_val_get(global_section, "TIMINGS%TIME_MPI", l_val=mp_collect_timings)
608 :
609 190 : SELECT CASE (i_diag)
610 : CASE (FM_DIAG_TYPE_SCALAPACK)
611 190 : globenv%diag_library = "ScaLAPACK"
612 : CASE (FM_DIAG_TYPE_ELPA)
613 9565 : globenv%diag_library = "ELPA"
614 9565 : CALL cite_reference(Marek2014)
615 : CASE (FM_DIAG_TYPE_CUSOLVER)
616 0 : globenv%diag_library = "cuSOLVER"
617 : CASE (FM_DIAG_TYPE_DLAF)
618 0 : globenv%diag_library = "DLAF"
619 0 : CALL cite_reference(Solca2024)
620 : CASE DEFAULT
621 9755 : CPABORT("Unknown diagonalization library specified")
622 : END SELECT
623 :
624 9755 : SELECT CASE (i_cholesky)
625 : CASE (FM_CHOLESKY_TYPE_SCALAPACK)
626 9755 : globenv%cholesky_library = "ScaLAPACK"
627 9755 : cholesky_type = FM_CHOLESKY_TYPE_SCALAPACK
628 : CASE (FM_CHOLESKY_TYPE_DLAF)
629 0 : globenv%cholesky_library = "DLAF"
630 0 : cholesky_type = FM_CHOLESKY_TYPE_DLAF
631 0 : dlaf_cholesky_n_min = globenv%dlaf_cholesky_n_min
632 0 : CALL cite_reference(Solca2024)
633 : CASE DEFAULT
634 9755 : CPABORT("Unknown Cholesky decomposition library specified")
635 : END SELECT
636 :
637 10 : SELECT CASE (i_fft)
638 : CASE (do_fft_sg)
639 10 : globenv%default_fft_library = "FFTSG"
640 : CASE (do_fft_fftw3)
641 9745 : globenv%default_fft_library = "FFTW3"
642 9745 : CALL cite_reference(Frigo2005)
643 : CASE DEFAULT
644 9755 : CPABORT("Unknown FFT library specified")
645 : END SELECT
646 :
647 0 : SELECT CASE (i_dgemm)
648 : CASE (do_dgemm_spla)
649 0 : globenv%default_dgemm_library = "SPLA"
650 : CASE (do_dgemm_blas)
651 9755 : globenv%default_dgemm_library = "BLAS"
652 : CASE DEFAULT
653 9755 : CPABORT("Unknown DGEMM library specified")
654 : END SELECT
655 :
656 9755 : IF (globenv%run_type_id == 0) THEN
657 0 : SELECT CASE (globenv%prog_name_id)
658 : CASE (do_farming, do_test)
659 0 : globenv%run_type_id = none_run
660 : CASE (do_cp2k)
661 0 : IF (nforce_eval /= 1) THEN
662 : ! multiple force_eval corresponds at the moment to RESPA calculations only
663 : ! default MD
664 0 : globenv%run_type_id = mol_dyn_run
665 : ELSE
666 0 : CALL section_vals_val_get(force_env_sections, "METHOD", i_val=method_name_id)
667 0 : SELECT CASE (method_name_id)
668 : CASE (do_fist)
669 0 : globenv%run_type_id = mol_dyn_run
670 : CASE (do_eip)
671 0 : globenv%run_type_id = mol_dyn_run
672 : CASE (do_qs)
673 0 : globenv%run_type_id = energy_run
674 : CASE (do_sirius)
675 0 : globenv%run_type_id = energy_run
676 : END SELECT
677 : END IF
678 : END SELECT
679 : END IF
680 :
681 9755 : IF (globenv%prog_name_id == do_farming .AND. globenv%run_type_id /= none_run) THEN
682 0 : CPABORT("FARMING program supports only NONE as run type")
683 : END IF
684 :
685 9755 : IF (globenv%prog_name_id == do_test .AND. globenv%run_type_id /= none_run) &
686 0 : CPABORT("TEST program supports only NONE as run type")
687 :
688 9755 : CALL m_memory_details(MemTotal, MemFree, Buffers, Cached, Slab, SReclaimable, MemLikelyFree)
689 9755 : MemTotal_avr = MemTotal
690 9755 : MemFree_avr = MemFree
691 9755 : Buffers_avr = Buffers
692 9755 : Cached_avr = Cached
693 9755 : Slab_avr = Slab
694 9755 : SReclaimable_avr = SReclaimable
695 9755 : MemLikelyFree_avr = MemLikelyFree
696 9755 : CALL para_env%sum(MemTotal_avr); MemTotal_avr = MemTotal_avr/para_env%num_pe/1024
697 9755 : CALL para_env%sum(MemFree_avr); MemFree_avr = MemFree_avr/para_env%num_pe/1024
698 9755 : CALL para_env%sum(Buffers_avr); Buffers_avr = Buffers_avr/para_env%num_pe/1024
699 9755 : CALL para_env%sum(Cached_avr); Cached_avr = Cached_avr/para_env%num_pe/1024
700 9755 : CALL para_env%sum(Slab_avr); Slab_avr = Slab_avr/para_env%num_pe/1024
701 9755 : CALL para_env%sum(SReclaimable_avr); SReclaimable_avr = SReclaimable_avr/para_env%num_pe/1024
702 9755 : CALL para_env%sum(MemLikelyFree_avr); MemLikelyFree_avr = MemLikelyFree_avr/para_env%num_pe/1024
703 :
704 9755 : MemTotal_min = -MemTotal
705 9755 : MemFree_min = -MemFree
706 9755 : Buffers_min = -Buffers
707 9755 : Cached_min = -Cached
708 9755 : Slab_min = -Slab
709 9755 : SReclaimable_min = -SReclaimable
710 9755 : MemLikelyFree_min = -MemLikelyFree
711 9755 : CALL para_env%max(MemTotal_min); MemTotal_min = -MemTotal_min/1024
712 9755 : CALL para_env%max(MemFree_min); MemFree_min = -MemFree_min/1024
713 9755 : CALL para_env%max(Buffers_min); Buffers_min = -Buffers_min/1024
714 9755 : CALL para_env%max(Cached_min); Cached_min = -Cached_min/1024
715 9755 : CALL para_env%max(Slab_min); Slab_min = -Slab_min/1024
716 9755 : CALL para_env%max(SReclaimable_min); SReclaimable_min = -SReclaimable_min/1024
717 9755 : CALL para_env%max(MemLikelyFree_min); MemLikelyFree_min = -MemLikelyFree_min/1024
718 :
719 9755 : MemTotal_max = MemTotal
720 9755 : MemFree_max = MemFree
721 9755 : Buffers_max = Buffers
722 9755 : Cached_max = Cached
723 9755 : Slab_max = Slab
724 9755 : SReclaimable_max = SReclaimable
725 9755 : MemLikelyFree_max = MemLikelyFree
726 9755 : CALL para_env%max(MemTotal_max); MemTotal_max = MemTotal_max/1024
727 9755 : CALL para_env%max(MemFree_max); MemFree_max = MemFree_max/1024
728 9755 : CALL para_env%max(Buffers_max); Buffers_max = Buffers_max/1024
729 9755 : CALL para_env%max(Cached_max); Cached_max = Cached_max/1024
730 9755 : CALL para_env%max(Slab_max); Slab_max = Slab_max/1024
731 9755 : CALL para_env%max(SReclaimable_max); SReclaimable_max = SReclaimable_max/1024
732 9755 : CALL para_env%max(MemLikelyFree_max); MemLikelyFree_max = MemLikelyFree_max/1024
733 :
734 9755 : MemTotal = MemTotal/1024
735 9755 : MemFree = MemFree/1024
736 9755 : Buffers = Buffers/1024
737 9755 : Cached = Cached/1024
738 9755 : Slab = Slab/1024
739 9755 : SReclaimable = SReclaimable/1024
740 9755 : MemLikelyFree = MemLikelyFree/1024
741 :
742 : ! Print a list of all started processes
743 9755 : IF (do_echo_all_hosts) THEN
744 2 : CALL echo_all_hosts(para_env, output_unit)
745 :
746 : ! Print the number of processes per host
747 2 : CALL echo_all_process_host(para_env, output_unit)
748 : END IF
749 :
750 9755 : num_threads = 1
751 9755 : !$ num_threads = omp_get_max_threads()
752 9755 : IF (output_unit > 0) THEN
753 4981 : WRITE (UNIT=output_unit, FMT=*)
754 4981 : CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
755 9904 : DO iforce_eval = 1, nforce_eval
756 : dft_section => section_vals_get_subs_vals3(force_env_sections, "DFT", &
757 4923 : i_rep_section=i_force_eval(iforce_eval))
758 : qmmm_section => section_vals_get_subs_vals3(force_env_sections, "QMMM", &
759 4923 : i_rep_section=i_force_eval(iforce_eval))
760 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
761 4923 : c_val=basis_set_file_name)
762 : CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
763 4923 : c_val=potential_file_name)
764 :
765 : CALL section_vals_val_get(qmmm_section, "MM_POTENTIAL_FILE_NAME", &
766 4923 : c_val=mm_potential_file_name)
767 : ! SUBSYS - If any
768 : subsys_section => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", &
769 4923 : i_rep_section=i_force_eval(iforce_eval))
770 4923 : CALL section_vals_get(subsys_section, explicit=explicit)
771 4923 : coord_file_name = "__STD_INPUT__"
772 4923 : IF (explicit) THEN
773 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
774 4816 : n_rep_val=n_rep_val)
775 4816 : IF (n_rep_val == 1) THEN
776 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
777 912 : c_val=coord_file_name)
778 : END IF
779 : END IF
780 4923 : CALL integer_to_string(i_force_eval(iforce_eval), env_num)
781 :
782 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A)") &
783 4923 : start_section_label//"| Force Environment number", &
784 4923 : ADJUSTR(env_num(:40)), &
785 4923 : start_section_label//"| Basis set file name", &
786 4923 : ADJUSTR(basis_set_file_name(:40)), &
787 4923 : start_section_label//"| Potential file name", &
788 4923 : ADJUSTR(potential_file_name(:40)), &
789 4923 : start_section_label//"| MM Potential file name", &
790 4923 : ADJUSTR(mm_potential_file_name(:40)), &
791 4923 : start_section_label//"| Coordinate file name", &
792 19750 : ADJUSTR(coord_file_name(:40))
793 : END DO
794 4981 : DEALLOCATE (i_force_eval)
795 :
796 4981 : NULLIFY (enum1, enum2, keyword, section)
797 4981 : CALL create_global_section(section)
798 4981 : keyword => section_get_keyword(section, "PROGRAM_NAME")
799 4981 : CALL keyword_get(keyword, enum=enum1)
800 4981 : keyword => section_get_keyword(section, "RUN_TYPE")
801 4981 : CALL keyword_get(keyword, enum=enum2)
802 :
803 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A40)") &
804 4981 : start_section_label//"| Method name", &
805 4981 : ADJUSTR(TRIM(enum_i2c(enum1, globenv%prog_name_id))), &
806 4981 : start_section_label//"| Project name", &
807 4981 : ADJUSTR(project_name(:40)), &
808 4981 : start_section_label//"| Run type", &
809 4981 : ADJUSTR(TRIM(enum_i2c(enum2, globenv%run_type_id))), &
810 4981 : start_section_label//"| FFT library", &
811 4981 : ADJUSTR(globenv%default_fft_library(:40)), &
812 4981 : start_section_label//"| Diagonalization library", &
813 4981 : ADJUSTR(globenv%diag_library(:40)), &
814 4981 : start_section_label//"| Cholesky decomposition library", &
815 4981 : ADJUSTR(globenv%cholesky_library(:40)), &
816 4981 : start_section_label//"| DGEMM library", &
817 9962 : ADJUSTR(globenv%default_dgemm_library(:40))
818 :
819 4981 : IF (globenv%diag_library == "ELPA") THEN
820 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
821 4885 : start_section_label//"| Minimum number of eigenvectors for ELPA usage", &
822 9770 : globenv%elpa_neigvec_min
823 : END IF
824 :
825 4981 : IF (globenv%diag_library == "DLAF") THEN
826 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
827 0 : start_section_label//"| Minimum number of eigenvectors for DLAF usage", &
828 0 : globenv%dlaf_neigvec_min
829 : END IF
830 :
831 4981 : IF (globenv%cholesky_library == "DLAF") THEN
832 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
833 0 : start_section_label//"| Minimum matrix size for Cholesky decomposition with DLAF", &
834 0 : globenv%dlaf_cholesky_n_min
835 : END IF
836 :
837 : #if defined(__CHECK_DIAG)
838 : ! Perform default check if no threshold value has been specified explicitly
839 : IF (globenv%eps_check_diag < 0.0_dp) THEN
840 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
841 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
842 : eps_check_diag_default
843 : ELSE
844 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
845 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
846 : globenv%eps_check_diag
847 : END IF
848 : #else
849 4981 : IF (globenv%eps_check_diag < 0.0_dp) THEN
850 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,A)") &
851 4977 : start_section_label//"| Orthonormality check for eigenvectors", &
852 9954 : "DISABLED"
853 : ELSE
854 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
855 4 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
856 8 : globenv%eps_check_diag
857 : END IF
858 : #endif
859 4981 : CALL section_release(section)
860 :
861 0 : SELECT CASE (cp_fm_get_mm_type())
862 : CASE (do_scalapack)
863 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
864 0 : start_section_label//"| Matrix multiplication library", "ScaLAPACK"
865 : CASE (do_cosma)
866 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,A)") &
867 4981 : start_section_label//"| Matrix multiplication library", "COSMA"
868 : END SELECT
869 :
870 4981 : CALL section_vals_val_get(global_section, "ALLTOALL_SGL", l_val=ata)
871 : WRITE (UNIT=output_unit, FMT="(T2,A,T80,L1)") &
872 4981 : start_section_label//"| All-to-all communication in single precision", ata
873 4981 : CALL section_vals_val_get(global_section, "EXTENDED_FFT_LENGTHS", l_val=efl)
874 : WRITE (UNIT=output_unit, FMT="(T2,A,T80,L1)") &
875 4981 : start_section_label//"| FFTs using library dependent lengths", efl
876 :
877 135 : SELECT CASE (print_level)
878 : CASE (silent_print_level)
879 135 : print_level_string = "SILENT"
880 : CASE (low_print_level)
881 2338 : print_level_string = " LOW"
882 : CASE (medium_print_level)
883 2457 : print_level_string = "MEDIUM"
884 : CASE (high_print_level)
885 26 : print_level_string = " HIGH"
886 : CASE (debug_print_level)
887 25 : print_level_string = " DEBUG"
888 : CASE DEFAULT
889 4981 : CPABORT("Unknown print_level")
890 : END SELECT
891 :
892 4981 : CALL section_vals_val_get(global_section, "GRID%BACKEND", i_val=i_grid_backend)
893 4971 : SELECT CASE (i_grid_backend)
894 : CASE (GRID_BACKEND_AUTO)
895 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
896 4971 : start_section_label//"| Grid backend", "AUTO"
897 : CASE (GRID_BACKEND_CPU)
898 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
899 4 : start_section_label//"| Grid backend", "CPU"
900 : CASE (GRID_BACKEND_DGEMM)
901 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
902 4 : start_section_label//"| Grid backend", "DGEMM"
903 : CASE (GRID_BACKEND_GPU)
904 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
905 0 : start_section_label//"| Grid backend", "GPU"
906 : CASE (GRID_BACKEND_HIP)
907 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
908 0 : start_section_label//"| Grid backend", "HIP"
909 : CASE (GRID_BACKEND_REF)
910 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
911 4981 : start_section_label//"| Grid backend", "REF"
912 : END SELECT
913 :
914 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
915 4981 : start_section_label//"| Global print level", print_level_string
916 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,L6)") &
917 4981 : start_section_label//"| MPI I/O enabled", flag
918 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
919 4981 : start_section_label//"| Total number of message passing processes", &
920 4981 : para_env%num_pe, &
921 4981 : start_section_label//"| Number of threads for this process", &
922 4981 : num_threads, &
923 9962 : start_section_label//"| This output is from process", para_env%mepos
924 :
925 4981 : CALL m_omp_get_stacksize(omp_stacksize)
926 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
927 4981 : start_section_label//"| OpenMP stack size per thread (OMP_STACKSIZE)", &
928 9962 : ADJUSTR(omp_stacksize)
929 :
930 4981 : IF (0 <= m_omp_trace_issues()) THEN ! only show in header if enabled
931 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
932 0 : start_section_label//"| OpenMP issue trace (CP2K_OMP_TRACE)", &
933 0 : "enabled"
934 : END IF
935 :
936 4981 : CALL m_cpuinfo(model_name)
937 : WRITE (UNIT=output_unit, FMT="(T2,A,T30,A51)") &
938 4981 : start_section_label//"| CPU model name", ADJUSTR(TRIM(model_name))
939 :
940 4981 : cpuid = m_cpuid()
941 4981 : cpuid_static = m_cpuid_static()
942 :
943 4981 : IF ((cpuid > 0) .OR. (cpuid_static > 0)) THEN
944 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
945 4981 : start_section_label//"| CPUID", cpuid
946 4981 : IF (cpuid /= cpuid_static) THEN
947 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
948 0 : start_section_label//"| Compiled for CPUID", cpuid_static
949 : END IF
950 : END IF
951 :
952 : ! filter cpuids by vlen to show more relevant information
953 4981 : IF (m_cpuid_vlen(cpuid_static) < m_cpuid_vlen(cpuid)) THEN
954 : ! base/machine_cpuid.c relies on the (same) target flags as the Fortran code
955 : CALL cp_hint(__LOCATION__, "The compiler target flags ("// &
956 : TRIM(m_cpuid_name(cpuid_static))//") used to build this binary cannot exploit "// &
957 : "all extensions of this CPU model ("//TRIM(m_cpuid_name(cpuid))//"). "// &
958 0 : "Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).")
959 : END IF
960 :
961 4981 : WRITE (UNIT=output_unit, FMT="()")
962 4981 : WRITE (UNIT=output_unit, FMT="(T2,A)") "MEMORY| system memory details [Kb]"
963 4981 : WRITE (UNIT=output_unit, FMT="(T2,A23,4A14)") "MEMORY| ", "rank 0", "min", "max", "average"
964 4981 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| MemTotal ", memtotal, memtotal_min, memtotal_max, memtotal_avr
965 4981 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| MemFree ", memFree, memfree_min, memfree_max, memfree_avr
966 4981 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Buffers ", Buffers, Buffers_min, Buffers_max, Buffers_avr
967 4981 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Cached ", Cached, Cached_min, Cached_max, Cached_avr
968 4981 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Slab ", Slab, Slab_min, Slab_max, Slab_avr
969 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
970 4981 : "MEMORY| SReclaimable ", SReclaimable, SReclaimable_min, SReclaimable_max, &
971 9962 : SReclaimable_avr
972 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
973 4981 : "MEMORY| MemLikelyFree ", MemLikelyFree, MemLikelyFree_min, MemLikelyFree_max, &
974 9962 : MemLikelyFree_avr
975 4981 : WRITE (UNIT=output_unit, FMT='()')
976 :
977 : END IF
978 :
979 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
980 9755 : "PROGRAM_RUN_INFO")
981 :
982 9755 : END SUBROUTINE read_global_section
983 :
984 : ! **************************************************************************************************
985 : !> \brief ...
986 : !> \param root_section ...
987 : !> \param para_env ...
988 : !> \param globenv ...
989 : !> \par History
990 : !> 2-Dec-2000 (JGH) added default fft library
991 : !> \author JGH,MK
992 : ! **************************************************************************************************
993 9755 : SUBROUTINE read_cp2k_section(root_section, para_env, globenv)
994 :
995 : TYPE(section_vals_type), POINTER :: root_section
996 : TYPE(mp_para_env_type), POINTER :: para_env
997 : TYPE(global_environment_type), POINTER :: globenv
998 :
999 : INTEGER :: output_unit
1000 : TYPE(cp_logger_type), POINTER :: logger
1001 : TYPE(section_vals_type), POINTER :: global_section
1002 :
1003 9755 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
1004 9755 : CALL read_global_section(root_section, para_env, globenv)
1005 9755 : logger => cp_get_default_logger()
1006 : output_unit = cp_print_key_unit_nr(logger, global_section, "PROGRAM_RUN_INFO", &
1007 9755 : extension=".log")
1008 :
1009 9755 : CALL fft_setup_library(globenv, global_section)
1010 9755 : CALL diag_setup_library(globenv)
1011 :
1012 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
1013 9755 : "PROGRAM_RUN_INFO")
1014 :
1015 9755 : END SUBROUTINE read_cp2k_section
1016 :
1017 : ! **************************************************************************************************
1018 : !> \brief check FFT preferred library availability, if not switch
1019 : !> \param globenv ...
1020 : !> \param global_section ...
1021 : !> \par History
1022 : !> 2-Dec-2000 (JGH) added default fft library
1023 : !> Nov-2013 (MI) refactoring
1024 : !> \author JGH,MK
1025 : ! **************************************************************************************************
1026 9755 : SUBROUTINE fft_setup_library(globenv, global_section)
1027 :
1028 : TYPE(global_environment_type), POINTER :: globenv
1029 : TYPE(section_vals_type), POINTER :: global_section
1030 :
1031 : CHARACTER(LEN=3*default_string_length) :: message
1032 : COMPLEX(KIND=dp), DIMENSION(4, 4, 4) :: zz
1033 : INTEGER :: stat
1034 : INTEGER, DIMENSION(3) :: n
1035 : LOGICAL :: try_fftw
1036 :
1037 39020 : n(:) = 4
1038 9755 : zz(:, :, :) = 0.0_dp
1039 :
1040 : ! Setup the FFT library
1041 : ! If the user has specified PREFERRED_FFT_LIBRARY try that first (default FFTW3)
1042 : ! If that one is not available, try FFTW3 (unless it has been tried already)
1043 : ! If FFTW3 is not available use FFTSG
1044 :
1045 9755 : IF (globenv%default_fft_library == "FFTW3") THEN
1046 : try_fftw = .FALSE.
1047 : ELSE
1048 10 : try_fftw = .TRUE.
1049 : END IF
1050 :
1051 : ! Initialize FFT library with the user's preferred FFT library
1052 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1053 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1054 : fftsg_sizes=.NOT. section_get_lval(global_section, "EXTENDED_FFT_LENGTHS"), &
1055 : pool_limit=globenv%fft_pool_scratch_limit, &
1056 : wisdom_file=globenv%fftw_wisdom_file_name, &
1057 9755 : plan_style=globenv%fftw_plan_type)
1058 :
1059 : ! Check for FFT library
1060 9755 : CALL fft3d(FWFFT, n, zz, status=stat)
1061 9755 : IF (stat /= 0) THEN
1062 0 : IF (try_fftw) THEN
1063 : message = "FFT library "//TRIM(globenv%default_fft_library)// &
1064 0 : " is not available. Trying FFT library FFTW3."
1065 0 : CPWARN(TRIM(message))
1066 0 : globenv%default_fft_library = "FFTW3"
1067 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1068 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1069 : fftsg_sizes=.NOT. section_get_lval(global_section, "EXTENDED_FFT_LENGTHS"), &
1070 : pool_limit=globenv%fft_pool_scratch_limit, &
1071 : wisdom_file=globenv%fftw_wisdom_file_name, &
1072 0 : plan_style=globenv%fftw_plan_type)
1073 :
1074 0 : CALL fft3d(FWFFT, n, zz, status=stat)
1075 : END IF
1076 0 : IF (stat /= 0) THEN
1077 : message = "FFT library "//TRIM(globenv%default_fft_library)// &
1078 0 : " is not available. Trying FFT library FFTSG."
1079 0 : CPWARN(TRIM(message))
1080 0 : globenv%default_fft_library = "FFTSG"
1081 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1082 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1083 : fftsg_sizes=.NOT. section_get_lval(global_section, "EXTENDED_FFT_LENGTHS"), &
1084 : pool_limit=globenv%fft_pool_scratch_limit, &
1085 : wisdom_file=globenv%fftw_wisdom_file_name, &
1086 0 : plan_style=globenv%fftw_plan_type)
1087 :
1088 0 : CALL fft3d(FWFFT, n, zz, status=stat)
1089 0 : IF (stat /= 0) THEN
1090 0 : CPABORT("FFT library FFTSG does not work. No FFT library available.")
1091 : END IF
1092 : END IF
1093 : END IF
1094 :
1095 9755 : END SUBROUTINE fft_setup_library
1096 :
1097 : ! **************************************************************************************************
1098 : !> \brief availability diagonalizatioon library
1099 : !>
1100 : !> \param globenv ...
1101 : !> \author MI
1102 : ! **************************************************************************************************
1103 9755 : SUBROUTINE diag_setup_library(globenv)
1104 : TYPE(global_environment_type), POINTER :: globenv
1105 :
1106 : CHARACTER(LEN=3*default_string_length) :: message
1107 : LOGICAL :: fallback_applied
1108 :
1109 : CALL diag_init(diag_lib=TRIM(globenv%diag_library), &
1110 : fallback_applied=fallback_applied, &
1111 : elpa_kernel=globenv%k_elpa, &
1112 : elpa_neigvec_min_input=globenv%elpa_neigvec_min, &
1113 : elpa_qr=globenv%elpa_qr, &
1114 : elpa_print=globenv%elpa_print, &
1115 : elpa_qr_unsafe=globenv%elpa_qr_unsafe, &
1116 : dlaf_neigvec_min_input=globenv%dlaf_neigvec_min, &
1117 9755 : eps_check_diag_input=globenv%eps_check_diag)
1118 :
1119 9755 : IF (fallback_applied) THEN
1120 : message = "Diagonalization library "//TRIM(globenv%diag_library)// &
1121 0 : " is not available. The ScaLAPACK library is used as fallback."
1122 0 : CPWARN(TRIM(message))
1123 : END IF
1124 :
1125 9755 : END SUBROUTINE diag_setup_library
1126 :
1127 : ! **************************************************************************************************
1128 : !> \brief ...
1129 : !> \param glob_section ...
1130 : ! **************************************************************************************************
1131 48775 : SUBROUTINE fm_setup(glob_section)
1132 : TYPE(section_vals_type), POINTER :: glob_section
1133 :
1134 : INTEGER :: mm_type, ncb, nrb
1135 : LOGICAL :: force_me
1136 : TYPE(section_vals_type), POINTER :: fm_section
1137 :
1138 9755 : fm_section => section_vals_get_subs_vals(glob_section, "FM")
1139 :
1140 9755 : CALL section_vals_val_get(fm_section, "NROW_BLOCKS", i_val=nrb)
1141 9755 : CALL section_vals_val_get(fm_section, "NCOL_BLOCKS", i_val=ncb)
1142 9755 : CALL section_vals_val_get(fm_section, "FORCE_BLOCK_SIZE", l_val=force_me)
1143 9755 : CALL cp_fm_struct_config(nrow_block=nrb, ncol_block=ncb, force_block=force_me)
1144 :
1145 9755 : CALL section_vals_val_get(fm_section, "TYPE_OF_MATRIX_MULTIPLICATION", i_val=mm_type)
1146 9755 : CALL cp_fm_setup(mm_type)
1147 :
1148 9755 : END SUBROUTINE fm_setup
1149 :
1150 : ! **************************************************************************************************
1151 : !> \brief ...
1152 : !> \param glob_section ...
1153 : ! **************************************************************************************************
1154 9755 : SUBROUTINE dgemm_setup(glob_section)
1155 : TYPE(section_vals_type), POINTER :: glob_section
1156 :
1157 : INTEGER :: dgemm_type
1158 :
1159 9755 : CALL section_vals_val_get(glob_section, "PREFERRED_DGEMM_LIBRARY", i_val=dgemm_type)
1160 :
1161 9755 : CALL local_gemm_set_library(dgemm_type)
1162 :
1163 9755 : END SUBROUTINE dgemm_setup
1164 :
1165 : ! **************************************************************************************************
1166 : !> \brief Parses the input section used to define the heuristic rules which determine if
1167 : !> a FM matrix should be redistributed before diagonalizing it.
1168 : !> \param glob_section the global input section
1169 : !> \author Nico Holmberg [01.2018]
1170 : ! **************************************************************************************************
1171 48775 : SUBROUTINE fm_diag_rules_setup(glob_section)
1172 : TYPE(section_vals_type), POINTER :: glob_section
1173 :
1174 : INTEGER :: a, x
1175 : LOGICAL :: elpa_force_redistribute, should_print
1176 : TYPE(section_vals_type), POINTER :: section
1177 :
1178 9755 : section => section_vals_get_subs_vals(glob_section, "FM_DIAG_SETTINGS")
1179 :
1180 9755 : CALL section_vals_val_get(section, "PARAMETER_A", i_val=a)
1181 9755 : CALL section_vals_val_get(section, "PARAMETER_X", i_val=x)
1182 9755 : CALL section_vals_val_get(section, "PRINT_FM_REDISTRIBUTE", l_val=should_print)
1183 9755 : CALL section_vals_val_get(section, "ELPA_FORCE_REDISTRIBUTE", l_val=elpa_force_redistribute)
1184 :
1185 9755 : CALL cp_fm_redistribute_init(a, x, should_print, elpa_force_redistribute)
1186 :
1187 9755 : END SUBROUTINE fm_diag_rules_setup
1188 : ! **************************************************************************************************
1189 : !> \brief reads the Walltime also in format HH:MM:SS
1190 : !> \param section ...
1191 : !> \param keyword_name ...
1192 : !> \param walltime ...
1193 : !> \par History
1194 : !> none
1195 : !> \author Mandes
1196 : ! **************************************************************************************************
1197 9775 : SUBROUTINE cp2k_get_walltime(section, keyword_name, walltime)
1198 : TYPE(section_vals_type), POINTER :: section
1199 : CHARACTER(LEN=*), INTENT(in) :: keyword_name
1200 : REAL(KIND=dp), INTENT(out) :: walltime
1201 :
1202 : CHARACTER(LEN=1) :: c1, c2
1203 : CHARACTER(LEN=100) :: txt
1204 : INTEGER :: hours, ierr, minutes, n, seconds
1205 :
1206 9775 : CALL section_vals_val_get(section, keyword_name, c_val=txt)
1207 9775 : n = LEN_TRIM(txt)
1208 :
1209 9775 : IF (n == 0) THEN
1210 9534 : walltime = -1.0_dp
1211 241 : ELSE IF (INDEX(txt, ":") == 0) THEN
1212 189 : READ (txt(1:n), FMT=*, IOSTAT=ierr) walltime
1213 189 : IF (ierr /= 0) CPABORT('Could not parse WALLTIME: "'//txt(1:n)//'"')
1214 : ELSE
1215 52 : READ (txt(1:n), FMT="(I2,A1,I2,A1,I2)", IOSTAT=ierr) hours, c1, minutes, c2, seconds
1216 52 : IF (n /= 8 .OR. ierr /= 0 .OR. c1 .NE. ":" .OR. c2 .NE. ":") &
1217 0 : CPABORT('Could not parse WALLTIME: "'//txt(1:n)//'"')
1218 52 : walltime = 3600.0_dp*REAL(hours, dp) + 60.0_dp*REAL(minutes, dp) + REAL(seconds, dp)
1219 : END IF
1220 9775 : END SUBROUTINE cp2k_get_walltime
1221 :
1222 : ! **************************************************************************************************
1223 : !> \brief Writes final timings and banner for CP2K
1224 : !> \param root_section ...
1225 : !> \param para_env ...
1226 : !> \param globenv ...
1227 : !> \param wdir ...
1228 : !> \param q_finalize ...
1229 : !> \par History
1230 : !> none
1231 : !> \author JGH,MK
1232 : !> \note
1233 : !> The following routines need to be synchronized wrt. adding/removing
1234 : !> of the default environments (logging, performance,error):
1235 : !> environment:cp2k_init, environment:cp2k_finalize,
1236 : !> f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults,
1237 : !> f77_interface:create_force_env, f77_interface:destroy_force_env
1238 : ! **************************************************************************************************
1239 19510 : SUBROUTINE cp2k_finalize(root_section, para_env, globenv, wdir, q_finalize)
1240 :
1241 : TYPE(section_vals_type), POINTER :: root_section
1242 : TYPE(mp_para_env_type), POINTER :: para_env
1243 : TYPE(global_environment_type), POINTER :: globenv
1244 : CHARACTER(LEN=*), OPTIONAL :: wdir
1245 : LOGICAL, INTENT(IN), OPTIONAL :: q_finalize
1246 :
1247 : CHARACTER(LEN=default_path_length) :: cg_filename
1248 : INTEGER :: cg_mode, iw, unit_exit
1249 : LOGICAL :: delete_it, do_finalize, report_maxloc, &
1250 : sort_by_self_time
1251 : REAL(KIND=dp) :: r_timings
1252 : TYPE(cp_logger_type), POINTER :: logger
1253 :
1254 : ! Look if we inherited a failure, more care is needed if so
1255 : ! i.e. the input is most likely not available
1256 : ! Set flag if this is a development version
1257 :
1258 9755 : do_finalize = .TRUE.
1259 9755 : IF (PRESENT(q_finalize)) do_finalize = q_finalize
1260 : ! Clean up
1261 9755 : NULLIFY (logger)
1262 9755 : logger => cp_get_default_logger()
1263 9755 : IF (do_finalize) THEN
1264 9545 : CALL deallocate_spherical_harmonics()
1265 9545 : CALL deallocate_orbital_pointers()
1266 9545 : CALL deallocate_md_ftable()
1267 9545 : CALL diag_finalize()
1268 : ! finalize the fft (i.e. writes the wisdom if FFTW3 )
1269 9545 : CALL finalize_fft(para_env, globenv%fftw_wisdom_file_name)
1270 9545 : CALL finalize_libvori()
1271 : END IF
1272 :
1273 : ! Write message passing performance info
1274 :
1275 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1276 9755 : extension=".log")
1277 9755 : CALL describe_mp_perf_env(iw)
1278 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1279 9755 : "GLOBAL%PROGRAM_RUN_INFO")
1280 :
1281 9755 : CALL collect_citations_from_ranks(para_env)
1282 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%REFERENCES", &
1283 9755 : extension=".Log")
1284 9755 : IF (iw > 0) THEN
1285 4973 : WRITE (UNIT=iw, FMT="(/,T2,A)") REPEAT("-", 79)
1286 4973 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1287 4973 : WRITE (UNIT=iw, FMT="(T2,A,T30,A,T80,A)") "-", "R E F E R E N C E S", "-"
1288 4973 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1289 4973 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1290 4973 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1291 4973 : WRITE (UNIT=iw, FMT="(T2,A)") TRIM(cp2k_version)//", the CP2K developers group ("//TRIM(cp2k_year)//")."
1292 4973 : WRITE (UNIT=iw, FMT="(T2,A)") "CP2K is freely available from "//TRIM(cp2k_home)//" ."
1293 4973 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1294 4973 : CALL print_cited_references(unit=iw)
1295 : END IF
1296 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1297 9755 : "GLOBAL%REFERENCES")
1298 :
1299 9755 : CALL timestop(globenv%handle) ! corresponding the "CP2K" in cp2k_init
1300 :
1301 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%TIMINGS", &
1302 9755 : extension=".Log")
1303 9755 : r_timings = section_get_rval(root_section, "GLOBAL%TIMINGS%THRESHOLD")
1304 9755 : sort_by_self_time = section_get_lval(root_section, "GLOBAL%TIMINGS%SORT_BY_SELF_TIME")
1305 9755 : report_maxloc = section_get_lval(root_section, "GLOBAL%TIMINGS%REPORT_MAXLOC")
1306 9755 : IF (m_energy() .NE. 0.0_dp) THEN
1307 0 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_energy, report_maxloc, para_env)
1308 : END IF
1309 9755 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_time, report_maxloc, para_env)
1310 :
1311 : ! Write the callgraph, if desired by user
1312 9755 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH", i_val=cg_mode)
1313 9755 : IF (cg_mode /= CALLGRAPH_NONE) THEN
1314 2 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH_FILE_NAME", c_val=cg_filename)
1315 2 : IF (LEN_TRIM(cg_filename) == 0) cg_filename = TRIM(logger%iter_info%project_name)
1316 2 : IF (cg_mode == CALLGRAPH_ALL) & !incorporate mpi-rank into filename
1317 0 : cg_filename = TRIM(cg_filename)//"_"//TRIM(ADJUSTL(cp_to_string(para_env%mepos)))
1318 2 : IF (iw > 0) THEN
1319 1 : WRITE (UNIT=iw, FMT="(T2,3X,A)") "Writing callgraph to: "//TRIM(cg_filename)//".callgraph"
1320 1 : WRITE (UNIT=iw, FMT="()")
1321 1 : WRITE (UNIT=iw, FMT="(T2,A)") "-------------------------------------------------------------------------------"
1322 : END IF
1323 2 : IF (cg_mode == CALLGRAPH_ALL .OR. para_env%is_source()) &
1324 1 : CALL timings_report_callgraph(TRIM(cg_filename)//".callgraph")
1325 : END IF
1326 :
1327 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1328 9755 : "GLOBAL%TIMINGS")
1329 :
1330 9755 : CALL rm_mp_perf_env()
1331 9755 : CALL rm_timer_env()
1332 :
1333 9755 : IF (para_env%is_source()) THEN
1334 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1335 4981 : extension=".log")
1336 :
1337 : ! Deleting (if existing) the external EXIT files
1338 4981 : delete_it = .FALSE.
1339 4981 : INQUIRE (FILE="EXIT", EXIST=delete_it)
1340 4981 : IF (delete_it) THEN
1341 0 : CALL open_file(file_name="EXIT", unit_number=unit_exit)
1342 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1343 : END IF
1344 :
1345 4981 : delete_it = .FALSE.
1346 4981 : INQUIRE (FILE=TRIM(logger%iter_info%project_name)//".EXIT", EXIST=delete_it)
1347 4981 : IF (delete_it) THEN
1348 0 : CALL open_file(file_name=TRIM(logger%iter_info%project_name)//".EXIT", unit_number=unit_exit)
1349 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1350 : END IF
1351 :
1352 : ! Print OpenMP issue counter and number of warnings for this workload
1353 4981 : IF (iw > 0) THEN
1354 4981 : IF (0 <= m_omp_trace_issues()) THEN
1355 0 : WRITE (iw, "(T2,A,I0)") "The number of traced issues for OpenMP : ", m_omp_trace_issues()
1356 : END IF
1357 4981 : WRITE (iw, "(T2,A,I0)") "The number of warnings for this run is : ", warning_counter
1358 4981 : WRITE (iw, *) ""
1359 4981 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1360 : END IF
1361 :
1362 : ! Update the runtime environment variables
1363 4981 : CALL get_runtime_info()
1364 :
1365 : ! Just a choice, do not print the CP2K footer if there is a failure
1366 5241 : CALL cp2k_footer(iw, wdir)
1367 4981 : IF (iw > 0) FLUSH (iw) ! ignore &GLOBAL / FLUSH_SHOULD_FLUSH
1368 :
1369 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1370 4981 : "GLOBAL%PROGRAM_RUN_INFO")
1371 : END IF
1372 :
1373 : ! Release message passing environment
1374 9755 : CALL cp_rm_default_logger()
1375 :
1376 9755 : END SUBROUTINE cp2k_finalize
1377 :
1378 : END MODULE environment
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