Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 : cusolver_n_min,&
38 : diag_finalize,&
39 : diag_init,&
40 : eps_check_diag_default
41 : USE cp_fm_diag_utils, ONLY: cp_fm_redistribute_init
42 : USE cp_fm_struct, ONLY: cp_fm_struct_config
43 : USE cp_fm_types, ONLY: cp_fm_get_mm_type,&
44 : cp_fm_setup
45 : USE cp_log_handling, ONLY: &
46 : cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
47 : cp_logger_get_default_unit_nr, cp_logger_release, cp_logger_set, cp_logger_type, &
48 : cp_rm_default_logger, cp_to_string
49 : USE cp_output_handling, ONLY: cp_mpi_io_set,&
50 : cp_print_key_finished_output,&
51 : cp_print_key_unit_nr,&
52 : debug_print_level,&
53 : high_print_level,&
54 : low_print_level,&
55 : medium_print_level,&
56 : silent_print_level
57 : USE fft_tools, ONLY: FWFFT,&
58 : fft3d,&
59 : finalize_fft,&
60 : init_fft
61 : USE force_env_types, ONLY: multiple_fe_list
62 : USE gamma, ONLY: deallocate_md_ftable
63 : USE global_types, ONLY: global_environment_type
64 : USE grid_api, ONLY: GRID_BACKEND_AUTO,&
65 : GRID_BACKEND_CPU,&
66 : GRID_BACKEND_DGEMM,&
67 : GRID_BACKEND_GPU,&
68 : GRID_BACKEND_HIP,&
69 : GRID_BACKEND_REF
70 : USE header, ONLY: cp2k_footer,&
71 : cp2k_header
72 : USE input_constants, ONLY: &
73 : callgraph_all, callgraph_none, do_cosma, do_cp2k, do_dgemm_blas, do_dgemm_spla, do_eip, &
74 : do_farming, do_fft_fftw3, do_fft_sg, do_fist, do_qs, do_scalapack, do_sirius, do_test, &
75 : energy_run, mol_dyn_run, none_run
76 : USE input_cp2k_global, ONLY: create_global_section
77 : USE input_enumeration_types, ONLY: enum_i2c,&
78 : enumeration_type
79 : USE input_keyword_types, ONLY: keyword_get,&
80 : keyword_type
81 : USE input_section_types, ONLY: &
82 : section_get_ival, section_get_keyword, section_get_lval, section_get_rval, &
83 : section_release, section_type, section_vals_get, section_vals_get_subs_vals, &
84 : section_vals_get_subs_vals3, section_vals_type, section_vals_val_get, section_vals_val_set
85 : USE kinds, ONLY: default_path_length,&
86 : default_string_length,&
87 : dp,&
88 : int_8,&
89 : print_kind_info
90 : USE local_gemm_api, ONLY: local_gemm_set_library
91 : USE machine, ONLY: &
92 : flush_should_flush, m_cpuid, m_cpuid_name, m_cpuid_static, m_cpuid_vlen, m_cpuinfo, &
93 : m_energy, m_memory_details, m_omp_get_stacksize, m_omp_trace_issues, m_procrun
94 : USE message_passing, ONLY: mp_collect_timings,&
95 : mp_para_env_type
96 : USE mp_perf_env, ONLY: add_mp_perf_env,&
97 : describe_mp_perf_env,&
98 : rm_mp_perf_env
99 : USE orbital_pointers, ONLY: deallocate_orbital_pointers,&
100 : init_orbital_pointers
101 : USE orbital_transformation_matrices, ONLY: deallocate_spherical_harmonics,&
102 : init_spherical_harmonics
103 : USE parallel_rng_types, ONLY: GAUSSIAN,&
104 : check_rng,&
105 : rng_stream_type,&
106 : write_rng_matrices
107 : USE physcon, ONLY: write_physcon
108 : USE reference_manager, ONLY: collect_citations_from_ranks,&
109 : print_cited_references
110 : USE string_utilities, ONLY: ascii_to_string,&
111 : integer_to_string,&
112 : string_to_ascii
113 : USE timings, ONLY: add_timer_env,&
114 : global_timings_level,&
115 : rm_timer_env,&
116 : root_cp2k_name,&
117 : timings_setup_tracing
118 : USE timings_report, ONLY: cost_type_energy,&
119 : cost_type_time,&
120 : timings_report_callgraph,&
121 : timings_report_print
122 : USE voronoi_interface, ONLY: finalize_libvori
123 :
124 : !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
125 : #include "./base/base_uses.f90"
126 :
127 : IMPLICIT NONE
128 :
129 : PRIVATE
130 :
131 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'environment'
132 :
133 : ! Public subroutines
134 :
135 : PUBLIC :: cp2k_finalize, cp2k_init, cp2k_read, cp2k_setup, cp2k_get_walltime
136 :
137 : CONTAINS
138 :
139 : ! **************************************************************************************************
140 : !> \brief Initializes a CP2K run (setting of the global environment variables)
141 : !> \param para_env ...
142 : !> \param output_unit ...
143 : !> \param globenv ...
144 : !> \param input_file_name ...
145 : !> \param wdir ...
146 : !> \par History
147 : !> JGH (28.11.2001) : default for pp_library_path
148 : !> - print keys added (17.01.2002, MK)
149 : !> - merged with cp2k_input (30.10.2002,MK)
150 : !> \author JGH,MK
151 : ! **************************************************************************************************
152 10420 : SUBROUTINE cp2k_init(para_env, output_unit, globenv, input_file_name, wdir)
153 :
154 : TYPE(mp_para_env_type), POINTER :: para_env
155 : INTEGER :: output_unit
156 : TYPE(global_environment_type), POINTER :: globenv
157 : CHARACTER(LEN=*) :: input_file_name
158 : CHARACTER(LEN=*), OPTIONAL :: wdir
159 :
160 : CHARACTER(LEN=10*default_string_length) :: cp_flags
161 : INTEGER :: i, ilen, my_output_unit
162 : TYPE(cp_logger_type), POINTER :: logger
163 :
164 : ! create a timer_env
165 :
166 10420 : CALL add_timer_env()
167 :
168 : ! Message passing performance
169 10420 : CALL add_mp_perf_env()
170 :
171 : ! Init the default logger
172 10420 : IF (para_env%is_source()) THEN
173 5314 : my_output_unit = output_unit
174 : ELSE
175 5106 : my_output_unit = -1
176 : END IF
177 10420 : NULLIFY (logger)
178 : CALL cp_logger_create(logger, para_env=para_env, &
179 : default_global_unit_nr=output_unit, &
180 10420 : close_global_unit_on_dealloc=.FALSE.)
181 10420 : CALL cp_add_default_logger(logger)
182 10420 : CALL cp_logger_release(logger)
183 :
184 : ! Initialize timing
185 10420 : CALL timeset(root_cp2k_name, globenv%handle)
186 :
187 : ! Print header
188 10944 : CALL cp2k_header(my_output_unit, wdir)
189 :
190 10420 : IF (my_output_unit > 0) THEN
191 : WRITE (UNIT=my_output_unit, FMT="(/,T2,A,T31,A50)") &
192 5314 : "CP2K| version string: ", ADJUSTR(TRIM(cp2k_version))
193 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T41,A40)") &
194 5314 : "CP2K| source code revision number:", &
195 10628 : ADJUSTR(compile_revision)
196 5314 : cp_flags = cp2k_flags()
197 5314 : ilen = LEN_TRIM(cp_flags)
198 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
199 5314 : "CP2K| "//cp_flags(1:73)
200 5314 : IF (ilen > 73) THEN
201 21256 : DO i = 0, (ilen - 75)/61
202 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
203 21256 : "CP2K| "//TRIM(cp_flags(74 + i*61:MIN(74 + (i + 1)*61, ilen)))
204 : END DO
205 : END IF
206 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T41,A40)") &
207 5314 : "CP2K| is freely available from ", &
208 10628 : ADJUSTR(TRIM(cp2k_home))
209 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
210 5314 : "CP2K| Program compiled at", &
211 10628 : ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
212 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
213 5314 : "CP2K| Program compiled on", &
214 10628 : ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
215 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
216 5314 : "CP2K| Program compiled for", &
217 10628 : ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
218 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
219 5314 : "CP2K| Data directory path", &
220 10628 : ADJUSTR(TRIM(get_data_dir()))
221 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
222 5314 : "CP2K| Input file name", &
223 10628 : ADJUSTR(TRIM(input_file_name))
224 5314 : FLUSH (my_output_unit) ! ignore &GLOBAL / FLUSH_SHOULD_FLUSH
225 : END IF
226 :
227 : #if defined(__FAST_MATH__)
228 : CALL cp_warn(__LOCATION__, &
229 : "During compilation one of the following flags was active:"// &
230 : " `-ffast-math` (GCC)"// &
231 : " `-hfpN` (Cray, N > 0, default N=2)"// &
232 : " This can lead to wrong results and numerical instabilities"// &
233 : " and is therefore no longer supported.")
234 :
235 : #if !defined(__FORCE_USE_FAST_MATH)
236 : #error "-ffast-math (GCC) or -hfpN (N>0, Cray) can lead to wrong results and numerical instabilities and are therefore no longer supported"
237 : #endif
238 : #endif
239 :
240 : #if defined(NDEBUG)
241 : #error "Please do not build CP2K with NDEBUG. There is no performance advantage and asserts will save your neck."
242 : #endif
243 :
244 10420 : END SUBROUTINE cp2k_init
245 :
246 : ! **************************************************************************************************
247 : !> \brief echoes the list of host names and pids
248 : !> \param para_env ...
249 : !> \param output_unit ...
250 : ! **************************************************************************************************
251 2 : SUBROUTINE echo_all_hosts(para_env, output_unit)
252 : TYPE(mp_para_env_type), POINTER :: para_env
253 : INTEGER, INTENT(IN) :: output_unit
254 :
255 : CHARACTER(LEN=default_string_length) :: string
256 : INTEGER :: ipe
257 2 : INTEGER, ALLOCATABLE, DIMENSION(:) :: all_pid
258 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: all_host
259 :
260 : ! Print a list of all started processes
261 :
262 10 : ALLOCATE (all_pid(para_env%num_pe), SOURCE=0)
263 2 : all_pid(para_env%mepos + 1) = r_pid
264 :
265 2 : CALL para_env%sum(all_pid)
266 130 : ALLOCATE (all_host(30, para_env%num_pe), SOURCE=0)
267 :
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 1 : WRITE (UNIT=output_unit, FMT="(T2,A)") ""
272 3 : DO ipe = 1, para_env%num_pe
273 2 : CALL ascii_to_string(all_host(:, ipe), string)
274 : WRITE (UNIT=output_unit, FMT="(T2,A,T63,I8,T71,I10)") &
275 : TRIM(r_user_name)//"@"//TRIM(string)// &
276 3 : " has created rank and process ", ipe - 1, all_pid(ipe)
277 : END DO
278 : END IF
279 :
280 2 : DEALLOCATE (all_pid)
281 2 : DEALLOCATE (all_host)
282 :
283 2 : END SUBROUTINE echo_all_hosts
284 :
285 : ! **************************************************************************************************
286 : !> \brief echoes the list the number of process per host
287 : !> \param para_env ...
288 : !> \param output_unit ...
289 : !> \param node_count Count number of distributed systems (nodes)
290 : ! **************************************************************************************************
291 10420 : SUBROUTINE echo_all_process_host(para_env, output_unit, node_count)
292 : TYPE(mp_para_env_type), POINTER :: para_env
293 : INTEGER, INTENT(IN) :: output_unit
294 : INTEGER, INTENT(OUT), OPTIONAL :: node_count
295 :
296 : CHARACTER(LEN=default_string_length) :: string, string_sec
297 : INTEGER :: ipe, jpe, nr_dist, nr_occu
298 10420 : INTEGER, ALLOCATABLE, DIMENSION(:) :: all_pid
299 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: all_host
300 :
301 670883 : ALLOCATE (all_host(30, para_env%num_pe), SOURCE=0)
302 51893 : ALLOCATE (all_pid(para_env%num_pe), SOURCE=0)
303 :
304 10420 : IF (m_procrun(r_pid) == 1) THEN
305 10420 : CALL string_to_ascii(r_host_name, all_host(:, para_env%mepos + 1))
306 10420 : CALL para_env%sum(all_host)
307 : END IF
308 :
309 10420 : nr_dist = 0
310 10420 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(T2,A)") ""
311 31053 : DO ipe = 1, para_env%num_pe
312 20633 : nr_occu = 0
313 31053 : IF (all_pid(ipe) /= -1) THEN
314 10420 : CALL ascii_to_string(all_host(:, ipe), string)
315 31053 : DO jpe = 1, para_env%num_pe
316 20633 : CALL ascii_to_string(all_host(:, jpe), string_sec)
317 31053 : IF (string == string_sec) THEN
318 20633 : nr_occu = nr_occu + 1
319 20633 : all_pid(jpe) = -1
320 : END IF
321 : END DO
322 10420 : IF (output_unit > 0) THEN
323 : WRITE (UNIT=output_unit, FMT="(T2,A,T63,I8,A)") &
324 : TRIM(r_user_name)//"@"//TRIM(string)// &
325 1 : " is running ", nr_occu, " processes"
326 : END IF
327 10420 : nr_dist = nr_dist + 1
328 : END IF
329 : END DO
330 :
331 10420 : DEALLOCATE (all_pid)
332 10420 : DEALLOCATE (all_host)
333 :
334 10420 : CPASSERT(0 < nr_dist)
335 10420 : IF (PRESENT(node_count)) node_count = nr_dist
336 :
337 10420 : END SUBROUTINE echo_all_process_host
338 :
339 : ! **************************************************************************************************
340 : !> \brief read part of cp2k_init
341 : !> \param root_section ...
342 : !> \param para_env ...
343 : !> \param globenv the globenv
344 : !> \author fawzi
345 : !> \note
346 : !> The following routines need to be synchronized wrt. adding/removing
347 : !> of the default environments (logging, performance,error):
348 : !> environment:cp2k_init, environment:cp2k_finalize,
349 : !> f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults,
350 : !> f77_interface:create_force_env, f77_interface:destroy_force_env
351 : ! **************************************************************************************************
352 10420 : SUBROUTINE cp2k_read(root_section, para_env, globenv)
353 :
354 : TYPE(section_vals_type), POINTER :: root_section
355 : TYPE(mp_para_env_type), POINTER :: para_env
356 : TYPE(global_environment_type), POINTER :: globenv
357 :
358 : CHARACTER(LEN=3*default_string_length) :: message
359 : CHARACTER(LEN=default_string_length) :: c_val
360 : INTEGER :: i, iw
361 : TYPE(cp_logger_type), POINTER :: logger
362 :
363 : ! Read the input/output section
364 :
365 10420 : logger => cp_get_default_logger()
366 :
367 : ! try to use better names for the local log if it is not too late
368 : CALL section_vals_val_get(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
369 10420 : c_val=c_val)
370 10420 : IF (c_val /= "") THEN
371 : CALL cp_logger_set(logger, &
372 144 : local_filename=TRIM(c_val)//"_localLog")
373 : END IF
374 :
375 : ! Process project name
376 10420 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
377 10420 : IF (INDEX(c_val(:LEN_TRIM(c_val)), " ") > 0) THEN
378 : message = "Project name <"//TRIM(c_val)// &
379 2 : "> contains spaces which will be replaced with underscores"
380 2 : CPWARN(TRIM(message))
381 24 : DO i = 1, LEN_TRIM(c_val)
382 : ! Replace space with underscore
383 24 : IF (c_val(i:i) == " ") c_val(i:i) = "_"
384 : END DO
385 2 : CALL section_vals_val_set(root_section, "GLOBAL%PROJECT", c_val=TRIM(c_val))
386 : END IF
387 10420 : IF (c_val /= "") THEN
388 10420 : CALL cp_logger_set(logger, local_filename=TRIM(c_val)//"_localLog")
389 : END IF
390 10420 : logger%iter_info%project_name = c_val
391 :
392 10420 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", i_val=logger%iter_info%print_level)
393 :
394 : ! Read the CP2K section
395 10420 : CALL read_cp2k_section(root_section, para_env, globenv)
396 :
397 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/BASIC_DATA_TYPES", &
398 10420 : extension=".Log")
399 10420 : IF (iw > 0) CALL print_kind_info(iw)
400 : CALL cp_print_key_finished_output(iw, logger, root_section, &
401 10420 : "GLOBAL%PRINT/BASIC_DATA_TYPES")
402 :
403 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/PHYSCON", &
404 10420 : extension=".Log")
405 10420 : IF (iw > 0) CALL write_physcon(iw)
406 : CALL cp_print_key_finished_output(iw, logger, root_section, &
407 10420 : "GLOBAL%PRINT/PHYSCON")
408 :
409 10420 : END SUBROUTINE cp2k_read
410 :
411 : ! **************************************************************************************************
412 : !> \brief globenv initializations that need the input and error
413 : !> \param root_section ...
414 : !> \param para_env ...
415 : !> \param globenv the global environment to initialize
416 : !> \author fawzi
417 : !> \note
418 : !> if possible do the initializations here as the environment
419 : !> (error,...) is setup, instead of cp2k_init
420 : ! **************************************************************************************************
421 20840 : SUBROUTINE cp2k_setup(root_section, para_env, globenv)
422 :
423 : TYPE(section_vals_type), POINTER :: root_section
424 : TYPE(mp_para_env_type), POINTER :: para_env
425 : TYPE(global_environment_type), POINTER :: globenv
426 :
427 : INTEGER :: iw, maxl
428 10420 : INTEGER, DIMENSION(:), POINTER :: seed_vals
429 : REAL(KIND=dp), DIMENSION(3, 2) :: initial_seed
430 : TYPE(cp_logger_type), POINTER :: logger
431 :
432 10420 : NULLIFY (logger)
433 20840 : logger => cp_get_default_logger()
434 :
435 : ! Initialize the parallel random number generator
436 :
437 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/RNG_MATRICES", &
438 10420 : extension=".Log")
439 10420 : IF (iw > 0) THEN
440 1 : CALL write_rng_matrices(iw)
441 : END IF
442 :
443 : CALL cp_print_key_finished_output(iw, logger, root_section, &
444 10420 : "GLOBAL%PRINT/RNG_MATRICES")
445 :
446 : ! Initialize a global normally Gaussian distributed (pseudo)random number stream
447 :
448 10420 : CALL section_vals_val_get(root_section, "GLOBAL%SEED", i_vals=seed_vals)
449 10420 : IF (SIZE(seed_vals) == 1) THEN
450 93780 : initial_seed(:, :) = REAL(seed_vals(1), KIND=dp)
451 0 : ELSE IF (SIZE(seed_vals) == 6) THEN
452 0 : initial_seed(1:3, 1:2) = RESHAPE(REAL(seed_vals(:), KIND=dp), [3, 2])
453 : ELSE
454 0 : CPABORT("Supply exactly 1 or 6 arguments for SEED in &GLOBAL only!")
455 : END IF
456 :
457 : globenv%gaussian_rng_stream = rng_stream_type( &
458 : name="Global Gaussian random numbers", &
459 : distribution_type=GAUSSIAN, &
460 : seed=initial_seed, &
461 10420 : extended_precision=.TRUE.)
462 :
463 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/RNG_CHECK", &
464 10420 : extension=".Log")
465 10420 : IF (iw > 0) THEN
466 1 : CALL check_rng(iw, para_env%is_source())
467 : END IF
468 :
469 : CALL cp_print_key_finished_output(iw, logger, root_section, &
470 10420 : "GLOBAL%PRINT/RNG_CHECK")
471 :
472 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG", &
473 10420 : extension=".Log")
474 10420 : IF (iw > 0) &
475 1 : CALL globenv%gaussian_rng_stream%write(iw, write_all=.TRUE.)
476 :
477 : CALL cp_print_key_finished_output(iw, logger, root_section, &
478 10420 : "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG")
479 :
480 10420 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT%SPHERICAL_HARMONICS", i_val=maxl)
481 10420 : IF (maxl >= 0) THEN
482 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT", &
483 2 : extension=".Log")
484 2 : CALL init_orbital_pointers(maxl)
485 2 : CALL init_spherical_harmonics(maxl, iw)
486 2 : CALL deallocate_spherical_harmonics()
487 2 : CALL deallocate_orbital_pointers()
488 : CALL cp_print_key_finished_output(iw, logger, root_section, &
489 2 : "GLOBAL%PRINT")
490 : END IF
491 :
492 10420 : END SUBROUTINE cp2k_setup
493 :
494 : ! **************************************************************************************************
495 : !> \brief read the global section of new input
496 : !> \param root_section ...
497 : !> \param para_env ...
498 : !> \param globenv ...
499 : !> \par History
500 : !> 06-2005 [created]
501 : !> \author MI
502 : !> \note
503 : !> Should not be required anymore once everything is converted
504 : !> to get information directly from the input structure
505 : ! **************************************************************************************************
506 156300 : SUBROUTINE read_global_section(root_section, para_env, globenv)
507 :
508 : TYPE(section_vals_type), POINTER :: root_section
509 : TYPE(mp_para_env_type), POINTER :: para_env
510 : TYPE(global_environment_type), POINTER :: globenv
511 :
512 : CHARACTER(LEN=6), PARAMETER :: start_section_label = "GLOBAL"
513 :
514 : CHARACTER(LEN=13) :: omp_stacksize, tracing_string
515 : CHARACTER(LEN=6) :: print_level_string
516 : CHARACTER(LEN=default_path_length) :: basis_set_file_name, coord_file_name, &
517 : mm_potential_file_name, &
518 : potential_file_name
519 : CHARACTER(LEN=default_string_length) :: env_num, model_name, project_name
520 : CHARACTER(LEN=default_string_length), &
521 10420 : DIMENSION(:), POINTER :: trace_routines
522 : INTEGER :: cpuid, cpuid_static, i_cholesky, i_dgemm, i_diag, i_fft, i_grid_backend, &
523 : iforce_eval, method_name_id, n_rep_val, nforce_eval, node_count, num_threads, &
524 : output_unit, print_level, trace_max, unit_nr
525 : INTEGER(kind=int_8) :: Buffers, Buffers_avr, Buffers_max, Buffers_min, Cached, Cached_avr, &
526 : Cached_max, Cached_min, MemFree, MemFree_avr, MemFree_max, MemFree_min, MemLikelyFree, &
527 : MemLikelyFree_avr, MemLikelyFree_max, MemLikelyFree_min, MemTotal, MemTotal_avr, &
528 : MemTotal_max, MemTotal_min, Slab, Slab_avr, Slab_max, Slab_min, SReclaimable, &
529 : SReclaimable_avr, SReclaimable_max, SReclaimable_min
530 10420 : INTEGER, DIMENSION(:), POINTER :: i_force_eval
531 : LOGICAL :: ata, do_echo_all_hosts, efl, explicit, &
532 : flag, report_maxloc, trace, &
533 : trace_master
534 : TYPE(cp_logger_type), POINTER :: logger
535 : TYPE(enumeration_type), POINTER :: enum1, enum2
536 : TYPE(keyword_type), POINTER :: keyword
537 : TYPE(section_type), POINTER :: section
538 : TYPE(section_vals_type), POINTER :: dft_section, force_env_sections, &
539 : global_section, qmmm_section, &
540 : subsys_section
541 :
542 10420 : NULLIFY (dft_section, global_section, i_force_eval)
543 :
544 20840 : logger => cp_get_default_logger()
545 10420 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
546 10420 : CALL section_vals_val_get(global_section, "BLACS_GRID", i_val=globenv%blacs_grid_layout)
547 10420 : CALL section_vals_val_get(global_section, "BLACS_REPEATABLE", l_val=globenv%blacs_repeatable)
548 10420 : CALL section_vals_val_get(global_section, "PREFERRED_DIAG_LIBRARY", i_val=i_diag)
549 : CALL section_vals_val_get(global_section, "DIRECT_GENERALIZED_DIAGONALIZATION", &
550 10420 : l_val=globenv%direct_generalized_diagonalization)
551 10420 : CALL section_vals_val_get(global_section, "PREFERRED_CHOLESKY_LIBRARY", i_val=i_cholesky)
552 10420 : CALL section_vals_val_get(global_section, "PREFERRED_DGEMM_LIBRARY", i_val=i_dgemm)
553 10420 : CALL section_vals_val_get(global_section, "EPS_CHECK_DIAG", r_val=globenv%eps_check_diag)
554 10420 : CALL section_vals_val_get(global_section, "ENABLE_MPI_IO", l_val=flag)
555 10420 : CALL cp_mpi_io_set(flag)
556 10420 : CALL section_vals_val_get(global_section, "ELPA_KERNEL", i_val=globenv%k_elpa)
557 10420 : CALL section_vals_val_get(global_section, "ELPA_NEIGVEC_MIN", i_val=globenv%elpa_neigvec_min)
558 10420 : CALL section_vals_val_get(global_section, "ELPA_QR", l_val=globenv%elpa_qr)
559 10420 : CALL section_vals_val_get(global_section, "ELPA_ONE_STAGE", l_val=globenv%elpa_one_stage)
560 10420 : CALL section_vals_val_get(global_section, "ELPA_PRINT", l_val=globenv%elpa_print)
561 10420 : CALL section_vals_val_get(global_section, "DLAF_NEIGVEC_MIN", i_val=globenv%dlaf_neigvec_min)
562 10420 : CALL section_vals_val_get(global_section, "DLAF_CHOLESKY_N_MIN", i_val=globenv%dlaf_cholesky_n_min)
563 10420 : CALL section_vals_val_get(global_section, "PREFERRED_FFT_LIBRARY", i_val=i_fft)
564 10420 : CALL section_vals_val_get(global_section, "PRINT_LEVEL", i_val=print_level)
565 10420 : CALL section_vals_val_get(global_section, "PROGRAM_NAME", i_val=globenv%prog_name_id)
566 10420 : CALL section_vals_val_get(global_section, "FFT_POOL_SCRATCH_LIMIT", i_val=globenv%fft_pool_scratch_limit)
567 10420 : CALL section_vals_val_get(global_section, "FFTW_PLAN_TYPE", i_val=globenv%fftw_plan_type)
568 10420 : CALL section_vals_val_get(global_section, "PROJECT_NAME", c_val=project_name)
569 10420 : CALL section_vals_val_get(global_section, "FFTW_WISDOM_FILE_NAME", c_val=globenv%fftw_wisdom_file_name)
570 10420 : CALL section_vals_val_get(global_section, "RUN_TYPE", i_val=globenv%run_type_id)
571 : CALL cp2k_get_walltime(section=global_section, keyword_name="WALLTIME", &
572 10420 : walltime=globenv%cp2k_target_time)
573 10420 : CALL section_vals_val_get(global_section, "TRACE", l_val=trace)
574 10420 : CALL section_vals_val_get(global_section, "TRACE_MASTER", l_val=trace_MASTER)
575 10420 : CALL section_vals_val_get(global_section, "TRACE_MAX", i_val=trace_max)
576 10420 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", explicit=explicit)
577 10420 : IF (explicit) THEN
578 0 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", c_vals=trace_routines)
579 : ELSE
580 10420 : NULLIFY (trace_routines)
581 : END IF
582 10420 : CALL section_vals_val_get(global_section, "FLUSH_SHOULD_FLUSH", l_val=flush_should_flush)
583 10420 : CALL section_vals_val_get(global_section, "ECHO_ALL_HOSTS", l_val=do_echo_all_hosts)
584 10420 : report_maxloc = section_get_lval(global_section, "TIMINGS%REPORT_MAXLOC")
585 10420 : global_timings_level = section_get_ival(global_section, "TIMINGS%TIMINGS_LEVEL")
586 10420 : do_echo_all_hosts = do_echo_all_hosts .OR. report_maxloc
587 10420 : force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
588 10420 : CALL section_vals_get(force_env_sections, n_repetition=nforce_eval)
589 : output_unit = cp_print_key_unit_nr(logger, global_section, "PROGRAM_RUN_INFO", &
590 10420 : extension=".log")
591 :
592 10420 : CALL fm_setup(global_section)
593 10420 : CALL fm_diag_rules_setup(global_section)
594 10420 : CALL dgemm_setup(global_section)
595 :
596 10420 : IF (trace .AND. (.NOT. trace_master .OR. para_env%mepos == 0)) THEN
597 0 : unit_nr = -1
598 0 : IF (logger%para_env%is_source() .OR. .NOT. trace_master) &
599 0 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
600 0 : WRITE (tracing_string, "(I6.6,A1,I6.6)") para_env%mepos, ":", para_env%num_pe
601 0 : IF (ASSOCIATED(trace_routines)) THEN
602 0 : CALL timings_setup_tracing(trace_max, unit_nr, tracing_string, trace_routines)
603 : ELSE
604 0 : CALL timings_setup_tracing(trace_max, unit_nr, tracing_string)
605 : END IF
606 : END IF
607 :
608 10420 : CALL section_vals_val_get(global_section, "TIMINGS%TIME_MPI", l_val=mp_collect_timings)
609 :
610 198 : SELECT CASE (i_diag)
611 : CASE (FM_DIAG_TYPE_SCALAPACK)
612 198 : globenv%diag_library = "ScaLAPACK"
613 : CASE (FM_DIAG_TYPE_ELPA)
614 10222 : globenv%diag_library = "ELPA"
615 10222 : CALL cite_reference(Marek2014)
616 : CASE (FM_DIAG_TYPE_CUSOLVER)
617 0 : globenv%diag_library = "cuSOLVER"
618 : CASE (FM_DIAG_TYPE_DLAF)
619 0 : globenv%diag_library = "DLAF"
620 0 : CALL cite_reference(Solca2024)
621 : CASE DEFAULT
622 10420 : CPABORT("Unknown diagonalization library specified")
623 : END SELECT
624 :
625 10420 : SELECT CASE (i_cholesky)
626 : CASE (FM_CHOLESKY_TYPE_SCALAPACK)
627 10420 : globenv%cholesky_library = "ScaLAPACK"
628 10420 : cholesky_type = FM_CHOLESKY_TYPE_SCALAPACK
629 : CASE (FM_CHOLESKY_TYPE_DLAF)
630 0 : globenv%cholesky_library = "DLAF"
631 0 : cholesky_type = FM_CHOLESKY_TYPE_DLAF
632 0 : dlaf_cholesky_n_min = globenv%dlaf_cholesky_n_min
633 0 : CALL cite_reference(Solca2024)
634 : CASE DEFAULT
635 10420 : CPABORT("Unknown Cholesky decomposition library specified")
636 : END SELECT
637 :
638 10 : SELECT CASE (i_fft)
639 : CASE (do_fft_sg)
640 10 : globenv%default_fft_library = "FFTSG"
641 : CASE (do_fft_fftw3)
642 10410 : globenv%default_fft_library = "FFTW3"
643 10410 : CALL cite_reference(Frigo2005)
644 : CASE DEFAULT
645 10420 : CPABORT("Unknown FFT library specified")
646 : END SELECT
647 :
648 0 : SELECT CASE (i_dgemm)
649 : CASE (do_dgemm_spla)
650 0 : globenv%default_dgemm_library = "SPLA"
651 : CASE (do_dgemm_blas)
652 10420 : globenv%default_dgemm_library = "BLAS"
653 : CASE DEFAULT
654 10420 : CPABORT("Unknown DGEMM library specified")
655 : END SELECT
656 :
657 10420 : IF (globenv%run_type_id == 0) THEN
658 0 : SELECT CASE (globenv%prog_name_id)
659 : CASE (do_farming, do_test)
660 0 : globenv%run_type_id = none_run
661 : CASE (do_cp2k)
662 0 : IF (nforce_eval /= 1) THEN
663 : ! multiple force_eval corresponds at the moment to RESPA calculations only
664 : ! default MD
665 0 : globenv%run_type_id = mol_dyn_run
666 : ELSE
667 0 : CALL section_vals_val_get(force_env_sections, "METHOD", i_val=method_name_id)
668 0 : SELECT CASE (method_name_id)
669 : CASE (do_fist)
670 0 : globenv%run_type_id = mol_dyn_run
671 : CASE (do_eip)
672 0 : globenv%run_type_id = mol_dyn_run
673 : CASE (do_qs)
674 0 : globenv%run_type_id = energy_run
675 : CASE (do_sirius)
676 0 : globenv%run_type_id = energy_run
677 : END SELECT
678 : END IF
679 : END SELECT
680 : END IF
681 :
682 10420 : IF (globenv%prog_name_id == do_farming .AND. globenv%run_type_id /= none_run) THEN
683 0 : CPABORT("FARMING program supports only NONE as run type")
684 : END IF
685 :
686 10420 : IF (globenv%prog_name_id == do_test .AND. globenv%run_type_id /= none_run) &
687 0 : CPABORT("TEST program supports only NONE as run type")
688 :
689 10420 : CALL m_memory_details(MemTotal, MemFree, Buffers, Cached, Slab, SReclaimable, MemLikelyFree)
690 10420 : MemTotal_avr = MemTotal
691 10420 : MemFree_avr = MemFree
692 10420 : Buffers_avr = Buffers
693 10420 : Cached_avr = Cached
694 10420 : Slab_avr = Slab
695 10420 : SReclaimable_avr = SReclaimable
696 10420 : MemLikelyFree_avr = MemLikelyFree
697 10420 : CALL para_env%sum(MemTotal_avr); MemTotal_avr = MemTotal_avr/para_env%num_pe/1024
698 10420 : CALL para_env%sum(MemFree_avr); MemFree_avr = MemFree_avr/para_env%num_pe/1024
699 10420 : CALL para_env%sum(Buffers_avr); Buffers_avr = Buffers_avr/para_env%num_pe/1024
700 10420 : CALL para_env%sum(Cached_avr); Cached_avr = Cached_avr/para_env%num_pe/1024
701 10420 : CALL para_env%sum(Slab_avr); Slab_avr = Slab_avr/para_env%num_pe/1024
702 10420 : CALL para_env%sum(SReclaimable_avr); SReclaimable_avr = SReclaimable_avr/para_env%num_pe/1024
703 10420 : CALL para_env%sum(MemLikelyFree_avr); MemLikelyFree_avr = MemLikelyFree_avr/para_env%num_pe/1024
704 :
705 10420 : MemTotal_min = -MemTotal
706 10420 : MemFree_min = -MemFree
707 10420 : Buffers_min = -Buffers
708 10420 : Cached_min = -Cached
709 10420 : Slab_min = -Slab
710 10420 : SReclaimable_min = -SReclaimable
711 10420 : MemLikelyFree_min = -MemLikelyFree
712 10420 : CALL para_env%max(MemTotal_min); MemTotal_min = -MemTotal_min/1024
713 10420 : CALL para_env%max(MemFree_min); MemFree_min = -MemFree_min/1024
714 10420 : CALL para_env%max(Buffers_min); Buffers_min = -Buffers_min/1024
715 10420 : CALL para_env%max(Cached_min); Cached_min = -Cached_min/1024
716 10420 : CALL para_env%max(Slab_min); Slab_min = -Slab_min/1024
717 10420 : CALL para_env%max(SReclaimable_min); SReclaimable_min = -SReclaimable_min/1024
718 10420 : CALL para_env%max(MemLikelyFree_min); MemLikelyFree_min = -MemLikelyFree_min/1024
719 :
720 10420 : MemTotal_max = MemTotal
721 10420 : MemFree_max = MemFree
722 10420 : Buffers_max = Buffers
723 10420 : Cached_max = Cached
724 10420 : Slab_max = Slab
725 10420 : SReclaimable_max = SReclaimable
726 10420 : MemLikelyFree_max = MemLikelyFree
727 10420 : CALL para_env%max(MemTotal_max); MemTotal_max = MemTotal_max/1024
728 10420 : CALL para_env%max(MemFree_max); MemFree_max = MemFree_max/1024
729 10420 : CALL para_env%max(Buffers_max); Buffers_max = Buffers_max/1024
730 10420 : CALL para_env%max(Cached_max); Cached_max = Cached_max/1024
731 10420 : CALL para_env%max(Slab_max); Slab_max = Slab_max/1024
732 10420 : CALL para_env%max(SReclaimable_max); SReclaimable_max = SReclaimable_max/1024
733 10420 : CALL para_env%max(MemLikelyFree_max); MemLikelyFree_max = MemLikelyFree_max/1024
734 :
735 10420 : MemTotal = MemTotal/1024
736 10420 : MemFree = MemFree/1024
737 10420 : Buffers = Buffers/1024
738 10420 : Cached = Cached/1024
739 10420 : Slab = Slab/1024
740 10420 : SReclaimable = SReclaimable/1024
741 10420 : MemLikelyFree = MemLikelyFree/1024
742 :
743 10420 : node_count = 1
744 : ! Print a list of all started processes
745 10420 : IF (do_echo_all_hosts) THEN
746 2 : CALL echo_all_hosts(para_env, output_unit)
747 :
748 : ! Print the number of processes per host
749 2 : CALL echo_all_process_host(para_env, output_unit, node_count)
750 : ELSE ! no echo
751 10418 : CALL echo_all_process_host(para_env, 0, node_count)
752 : END IF
753 :
754 10420 : num_threads = 1
755 10420 : !$ num_threads = omp_get_max_threads()
756 10420 : IF (output_unit > 0) THEN
757 5314 : WRITE (UNIT=output_unit, FMT=*)
758 5314 : CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
759 10568 : DO iforce_eval = 1, nforce_eval
760 : dft_section => section_vals_get_subs_vals3(force_env_sections, "DFT", &
761 5254 : i_rep_section=i_force_eval(iforce_eval))
762 : qmmm_section => section_vals_get_subs_vals3(force_env_sections, "QMMM", &
763 5254 : i_rep_section=i_force_eval(iforce_eval))
764 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
765 5254 : c_val=basis_set_file_name)
766 : CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
767 5254 : c_val=potential_file_name)
768 :
769 : CALL section_vals_val_get(qmmm_section, "MM_POTENTIAL_FILE_NAME", &
770 5254 : c_val=mm_potential_file_name)
771 : ! SUBSYS - If any
772 : subsys_section => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", &
773 5254 : i_rep_section=i_force_eval(iforce_eval))
774 5254 : CALL section_vals_get(subsys_section, explicit=explicit)
775 5254 : coord_file_name = "__STD_INPUT__"
776 5254 : IF (explicit) THEN
777 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
778 5147 : n_rep_val=n_rep_val)
779 5147 : IF (n_rep_val == 1) THEN
780 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
781 922 : c_val=coord_file_name)
782 : END IF
783 : END IF
784 5254 : CALL integer_to_string(i_force_eval(iforce_eval), env_num)
785 :
786 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A)") &
787 5254 : start_section_label//"| Force Environment number", &
788 5254 : ADJUSTR(env_num(:40)), &
789 5254 : start_section_label//"| Basis set file name", &
790 5254 : ADJUSTR(basis_set_file_name(:40)), &
791 5254 : start_section_label//"| Potential file name", &
792 5254 : ADJUSTR(potential_file_name(:40)), &
793 5254 : start_section_label//"| MM Potential file name", &
794 5254 : ADJUSTR(mm_potential_file_name(:40)), &
795 5254 : start_section_label//"| Coordinate file name", &
796 21076 : ADJUSTR(coord_file_name(:40))
797 : END DO
798 5314 : DEALLOCATE (i_force_eval)
799 :
800 5314 : NULLIFY (enum1, enum2, keyword, section)
801 5314 : CALL create_global_section(section)
802 5314 : keyword => section_get_keyword(section, "PROGRAM_NAME")
803 5314 : CALL keyword_get(keyword, enum=enum1)
804 5314 : keyword => section_get_keyword(section, "RUN_TYPE")
805 5314 : CALL keyword_get(keyword, enum=enum2)
806 :
807 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A40)") &
808 5314 : start_section_label//"| Method name", &
809 5314 : ADJUSTR(TRIM(enum_i2c(enum1, globenv%prog_name_id))), &
810 5314 : start_section_label//"| Project name", &
811 5314 : ADJUSTR(project_name(:40)), &
812 5314 : start_section_label//"| Run type", &
813 5314 : ADJUSTR(TRIM(enum_i2c(enum2, globenv%run_type_id))), &
814 5314 : start_section_label//"| FFT library", &
815 5314 : ADJUSTR(globenv%default_fft_library(:40)), &
816 5314 : start_section_label//"| Diagonalization library", &
817 5314 : ADJUSTR(globenv%diag_library(:40)), &
818 5314 : start_section_label//"| Cholesky decomposition library", &
819 5314 : ADJUSTR(globenv%cholesky_library(:40)), &
820 5314 : start_section_label//"| DGEMM library", &
821 10628 : ADJUSTR(globenv%default_dgemm_library(:40))
822 :
823 5314 : IF (globenv%diag_library == "ELPA") THEN
824 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
825 5214 : start_section_label//"| Minimum number of eigenvectors for ELPA usage", &
826 10428 : globenv%elpa_neigvec_min
827 : END IF
828 :
829 5314 : IF (globenv%diag_library == "DLAF") THEN
830 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
831 0 : start_section_label//"| Minimum number of eigenvectors for DLAF usage", &
832 0 : globenv%dlaf_neigvec_min
833 : END IF
834 :
835 5314 : IF (globenv%diag_library == "cuSOLVER" .OR. globenv%diag_library == "ScaLAPACK" .OR. &
836 : globenv%diag_library == "DLAF") THEN
837 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
838 100 : start_section_label//"| Direct generalized diagonalization requested", &
839 200 : globenv%direct_generalized_diagonalization
840 : END IF
841 :
842 5314 : IF (globenv%diag_library == "cuSOLVER") THEN
843 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
844 0 : start_section_label//"| Minimum matrix size for cuSOLVER diagonalization", &
845 0 : cusolver_n_min
846 : END IF
847 :
848 5314 : IF (globenv%cholesky_library == "DLAF") THEN
849 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
850 0 : start_section_label//"| Minimum matrix size for Cholesky decomposition with DLAF", &
851 0 : globenv%dlaf_cholesky_n_min
852 : END IF
853 :
854 : #if defined(__CHECK_DIAG)
855 : ! Perform default check if no threshold value has been specified explicitly
856 : IF (globenv%eps_check_diag < 0.0_dp) THEN
857 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
858 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
859 : eps_check_diag_default
860 : ELSE
861 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
862 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
863 : globenv%eps_check_diag
864 : END IF
865 : #else
866 5314 : IF (globenv%eps_check_diag < 0.0_dp) THEN
867 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,A)") &
868 5306 : start_section_label//"| Orthonormality check for eigenvectors", &
869 10612 : "DISABLED"
870 : ELSE
871 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
872 8 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
873 16 : globenv%eps_check_diag
874 : END IF
875 : #endif
876 5314 : CALL section_release(section)
877 :
878 0 : SELECT CASE (cp_fm_get_mm_type())
879 : CASE (do_scalapack)
880 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
881 0 : start_section_label//"| Matrix multiplication library", "ScaLAPACK"
882 : CASE (do_cosma)
883 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,A)") &
884 5314 : start_section_label//"| Matrix multiplication library", "COSMA"
885 : END SELECT
886 :
887 5314 : CALL section_vals_val_get(global_section, "ALLTOALL_SGL", l_val=ata)
888 : WRITE (UNIT=output_unit, FMT="(T2,A,T80,L1)") &
889 5314 : start_section_label//"| All-to-all communication in single precision", ata
890 5314 : CALL section_vals_val_get(global_section, "EXTENDED_FFT_LENGTHS", l_val=efl)
891 : WRITE (UNIT=output_unit, FMT="(T2,A,T80,L1)") &
892 5314 : start_section_label//"| FFTs using library dependent lengths", efl
893 :
894 136 : SELECT CASE (print_level)
895 : CASE (silent_print_level)
896 136 : print_level_string = "SILENT"
897 : CASE (low_print_level)
898 2536 : print_level_string = " LOW"
899 : CASE (medium_print_level)
900 2577 : print_level_string = "MEDIUM"
901 : CASE (high_print_level)
902 39 : print_level_string = " HIGH"
903 : CASE (debug_print_level)
904 26 : print_level_string = " DEBUG"
905 : CASE DEFAULT
906 5314 : CPABORT("Unknown print_level")
907 : END SELECT
908 :
909 5314 : CALL section_vals_val_get(global_section, "GRID%BACKEND", i_val=i_grid_backend)
910 5304 : SELECT CASE (i_grid_backend)
911 : CASE (GRID_BACKEND_AUTO)
912 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
913 5304 : start_section_label//"| Grid backend", "AUTO"
914 : CASE (GRID_BACKEND_CPU)
915 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
916 4 : start_section_label//"| Grid backend", "CPU"
917 : CASE (GRID_BACKEND_DGEMM)
918 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
919 4 : start_section_label//"| Grid backend", "DGEMM"
920 : CASE (GRID_BACKEND_GPU)
921 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
922 0 : start_section_label//"| Grid backend", "GPU"
923 : CASE (GRID_BACKEND_HIP)
924 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
925 0 : start_section_label//"| Grid backend", "HIP"
926 : CASE (GRID_BACKEND_REF)
927 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
928 5314 : start_section_label//"| Grid backend", "REF"
929 : END SELECT
930 :
931 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
932 5314 : start_section_label//"| Global print level", print_level_string
933 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,L6)") &
934 5314 : start_section_label//"| MPI I/O enabled", flag
935 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
936 5314 : start_section_label//"| Total number of message passing processes", &
937 5314 : para_env%num_pe, &
938 5314 : start_section_label//"| Number of distributed systems (nodes)", &
939 5314 : node_count, &
940 5314 : start_section_label//"| Number of threads for this process", &
941 5314 : num_threads, &
942 10628 : start_section_label//"| This output is from process", para_env%mepos
943 :
944 5314 : CALL m_omp_get_stacksize(omp_stacksize)
945 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
946 5314 : start_section_label//"| OpenMP stack size per thread (OMP_STACKSIZE)", &
947 10628 : ADJUSTR(omp_stacksize)
948 :
949 5314 : IF (0 <= m_omp_trace_issues()) THEN ! only show in header if enabled
950 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
951 0 : start_section_label//"| OpenMP issue trace (CP2K_OMP_TRACE)", &
952 0 : "enabled"
953 : END IF
954 :
955 5314 : CALL m_cpuinfo(model_name)
956 : WRITE (UNIT=output_unit, FMT="(T2,A,T30,A51)") &
957 5314 : start_section_label//"| CPU model name", ADJUSTR(TRIM(model_name))
958 :
959 5314 : cpuid = m_cpuid()
960 5314 : cpuid_static = m_cpuid_static()
961 :
962 5314 : IF ((cpuid > 0) .OR. (cpuid_static > 0)) THEN
963 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
964 5314 : start_section_label//"| CPUID", cpuid
965 5314 : IF (cpuid /= cpuid_static) THEN
966 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
967 0 : start_section_label//"| Compiled for CPUID", cpuid_static
968 : END IF
969 : END IF
970 :
971 : ! filter cpuids by vlen to show more relevant information
972 5314 : IF (m_cpuid_vlen(cpuid_static) < m_cpuid_vlen(cpuid)) THEN
973 : ! base/machine_cpuid.c relies on the (same) target flags as the Fortran code
974 : CALL cp_hint(__LOCATION__, "The compiler target flags ("// &
975 : TRIM(m_cpuid_name(cpuid_static))//") used to build this binary cannot exploit "// &
976 : "all extensions of this CPU model ("//TRIM(m_cpuid_name(cpuid))//"). "// &
977 0 : "Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file).")
978 : END IF
979 :
980 5314 : WRITE (UNIT=output_unit, FMT="()")
981 5314 : WRITE (UNIT=output_unit, FMT="(T2,A)") "MEMORY| system memory details [Kb]"
982 5314 : WRITE (UNIT=output_unit, FMT="(T2,A23,4A14)") "MEMORY| ", "rank 0", "min", "max", "average"
983 5314 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| MemTotal ", memtotal, memtotal_min, memtotal_max, memtotal_avr
984 5314 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| MemFree ", memFree, memfree_min, memfree_max, memfree_avr
985 5314 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Buffers ", Buffers, Buffers_min, Buffers_max, Buffers_avr
986 5314 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Cached ", Cached, Cached_min, Cached_max, Cached_avr
987 5314 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Slab ", Slab, Slab_min, Slab_max, Slab_avr
988 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
989 5314 : "MEMORY| SReclaimable ", SReclaimable, SReclaimable_min, SReclaimable_max, &
990 10628 : SReclaimable_avr
991 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
992 5314 : "MEMORY| MemLikelyFree ", MemLikelyFree, MemLikelyFree_min, MemLikelyFree_max, &
993 10628 : MemLikelyFree_avr
994 5314 : WRITE (UNIT=output_unit, FMT='()')
995 :
996 : END IF
997 :
998 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
999 10420 : "PROGRAM_RUN_INFO")
1000 :
1001 10420 : END SUBROUTINE read_global_section
1002 :
1003 : ! **************************************************************************************************
1004 : !> \brief ...
1005 : !> \param root_section ...
1006 : !> \param para_env ...
1007 : !> \param globenv ...
1008 : !> \par History
1009 : !> 2-Dec-2000 (JGH) added default fft library
1010 : !> \author JGH,MK
1011 : ! **************************************************************************************************
1012 10420 : SUBROUTINE read_cp2k_section(root_section, para_env, globenv)
1013 :
1014 : TYPE(section_vals_type), POINTER :: root_section
1015 : TYPE(mp_para_env_type), POINTER :: para_env
1016 : TYPE(global_environment_type), POINTER :: globenv
1017 :
1018 : INTEGER :: output_unit
1019 : TYPE(cp_logger_type), POINTER :: logger
1020 : TYPE(section_vals_type), POINTER :: global_section
1021 :
1022 10420 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
1023 10420 : CALL read_global_section(root_section, para_env, globenv)
1024 10420 : logger => cp_get_default_logger()
1025 : output_unit = cp_print_key_unit_nr(logger, global_section, "PROGRAM_RUN_INFO", &
1026 10420 : extension=".log")
1027 :
1028 10420 : CALL fft_setup_library(globenv, global_section)
1029 10420 : CALL diag_setup_library(globenv)
1030 :
1031 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
1032 10420 : "PROGRAM_RUN_INFO")
1033 :
1034 10420 : END SUBROUTINE read_cp2k_section
1035 :
1036 : ! **************************************************************************************************
1037 : !> \brief check FFT preferred library availability, if not switch
1038 : !> \param globenv ...
1039 : !> \param global_section ...
1040 : !> \par History
1041 : !> 2-Dec-2000 (JGH) added default fft library
1042 : !> Nov-2013 (MI) refactoring
1043 : !> \author JGH,MK
1044 : ! **************************************************************************************************
1045 10420 : SUBROUTINE fft_setup_library(globenv, global_section)
1046 :
1047 : TYPE(global_environment_type), POINTER :: globenv
1048 : TYPE(section_vals_type), POINTER :: global_section
1049 :
1050 : CHARACTER(LEN=3*default_string_length) :: message
1051 : COMPLEX(KIND=dp), DIMENSION(4, 4, 4) :: zz
1052 : INTEGER :: stat
1053 : INTEGER, DIMENSION(3) :: n
1054 : LOGICAL :: try_fftw
1055 :
1056 41680 : n(:) = 4
1057 10420 : zz(:, :, :) = 0.0_dp
1058 :
1059 : ! Setup the FFT library
1060 : ! If the user has specified PREFERRED_FFT_LIBRARY try that first (default FFTW3)
1061 : ! If that one is not available, try FFTW3 (unless it has been tried already)
1062 : ! If FFTW3 is not available use FFTSG
1063 :
1064 10420 : IF (globenv%default_fft_library == "FFTW3") THEN
1065 : try_fftw = .FALSE.
1066 : ELSE
1067 10 : try_fftw = .TRUE.
1068 : END IF
1069 :
1070 : ! Initialize FFT library with the user's preferred FFT library
1071 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1072 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1073 : fftsg_sizes=.NOT. section_get_lval(global_section, "EXTENDED_FFT_LENGTHS"), &
1074 : pool_limit=globenv%fft_pool_scratch_limit, &
1075 : wisdom_file=globenv%fftw_wisdom_file_name, &
1076 10420 : plan_style=globenv%fftw_plan_type)
1077 :
1078 : ! Check for FFT library
1079 10420 : CALL fft3d(FWFFT, n, zz, status=stat)
1080 10420 : IF (stat /= 0) THEN
1081 0 : IF (try_fftw) THEN
1082 : message = "FFT library "//TRIM(globenv%default_fft_library)// &
1083 0 : " is not available. Trying FFT library FFTW3."
1084 0 : CPWARN(TRIM(message))
1085 0 : globenv%default_fft_library = "FFTW3"
1086 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1087 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1088 : fftsg_sizes=.NOT. section_get_lval(global_section, "EXTENDED_FFT_LENGTHS"), &
1089 : pool_limit=globenv%fft_pool_scratch_limit, &
1090 : wisdom_file=globenv%fftw_wisdom_file_name, &
1091 0 : plan_style=globenv%fftw_plan_type)
1092 :
1093 0 : CALL fft3d(FWFFT, n, zz, status=stat)
1094 : END IF
1095 0 : IF (stat /= 0) THEN
1096 : message = "FFT library "//TRIM(globenv%default_fft_library)// &
1097 0 : " is not available. Trying FFT library FFTSG."
1098 0 : CPWARN(TRIM(message))
1099 0 : globenv%default_fft_library = "FFTSG"
1100 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1101 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1102 : fftsg_sizes=.NOT. section_get_lval(global_section, "EXTENDED_FFT_LENGTHS"), &
1103 : pool_limit=globenv%fft_pool_scratch_limit, &
1104 : wisdom_file=globenv%fftw_wisdom_file_name, &
1105 0 : plan_style=globenv%fftw_plan_type)
1106 :
1107 0 : CALL fft3d(FWFFT, n, zz, status=stat)
1108 0 : IF (stat /= 0) THEN
1109 0 : CPABORT("FFT library FFTSG does not work. No FFT library available.")
1110 : END IF
1111 : END IF
1112 : END IF
1113 :
1114 10420 : END SUBROUTINE fft_setup_library
1115 :
1116 : ! **************************************************************************************************
1117 : !> \brief availability diagonalizatioon library
1118 : !>
1119 : !> \param globenv ...
1120 : !> \author MI
1121 : ! **************************************************************************************************
1122 10420 : SUBROUTINE diag_setup_library(globenv)
1123 : TYPE(global_environment_type), POINTER :: globenv
1124 :
1125 : CHARACTER(LEN=3*default_string_length) :: message
1126 : LOGICAL :: fallback_applied
1127 :
1128 : CALL diag_init(diag_lib=TRIM(globenv%diag_library), &
1129 : fallback_applied=fallback_applied, &
1130 : elpa_kernel=globenv%k_elpa, &
1131 : elpa_neigvec_min_input=globenv%elpa_neigvec_min, &
1132 : elpa_qr=globenv%elpa_qr, &
1133 : elpa_print=globenv%elpa_print, &
1134 : elpa_one_stage=globenv%elpa_one_stage, &
1135 : dlaf_neigvec_min_input=globenv%dlaf_neigvec_min, &
1136 : eps_check_diag_input=globenv%eps_check_diag, &
1137 : direct_generalized_diagonalization_input= &
1138 10420 : globenv%direct_generalized_diagonalization)
1139 :
1140 10420 : IF (fallback_applied) THEN
1141 : message = "Diagonalization library "//TRIM(globenv%diag_library)// &
1142 0 : " is not available. The ScaLAPACK library is used as fallback."
1143 0 : CPWARN(TRIM(message))
1144 : END IF
1145 :
1146 10420 : END SUBROUTINE diag_setup_library
1147 :
1148 : ! **************************************************************************************************
1149 : !> \brief ...
1150 : !> \param glob_section ...
1151 : ! **************************************************************************************************
1152 52100 : SUBROUTINE fm_setup(glob_section)
1153 : TYPE(section_vals_type), POINTER :: glob_section
1154 :
1155 : INTEGER :: mm_type, ncb, nrb
1156 : LOGICAL :: force_me
1157 : TYPE(section_vals_type), POINTER :: fm_section
1158 :
1159 10420 : fm_section => section_vals_get_subs_vals(glob_section, "FM")
1160 :
1161 10420 : CALL section_vals_val_get(fm_section, "NROW_BLOCKS", i_val=nrb)
1162 10420 : CALL section_vals_val_get(fm_section, "NCOL_BLOCKS", i_val=ncb)
1163 10420 : CALL section_vals_val_get(fm_section, "FORCE_BLOCK_SIZE", l_val=force_me)
1164 10420 : CALL cp_fm_struct_config(nrow_block=nrb, ncol_block=ncb, force_block=force_me)
1165 :
1166 10420 : CALL section_vals_val_get(fm_section, "TYPE_OF_MATRIX_MULTIPLICATION", i_val=mm_type)
1167 10420 : CALL cp_fm_setup(mm_type)
1168 :
1169 10420 : END SUBROUTINE fm_setup
1170 :
1171 : ! **************************************************************************************************
1172 : !> \brief ...
1173 : !> \param glob_section ...
1174 : ! **************************************************************************************************
1175 10420 : SUBROUTINE dgemm_setup(glob_section)
1176 : TYPE(section_vals_type), POINTER :: glob_section
1177 :
1178 : INTEGER :: dgemm_type
1179 :
1180 10420 : CALL section_vals_val_get(glob_section, "PREFERRED_DGEMM_LIBRARY", i_val=dgemm_type)
1181 :
1182 10420 : CALL local_gemm_set_library(dgemm_type)
1183 :
1184 10420 : END SUBROUTINE dgemm_setup
1185 :
1186 : ! **************************************************************************************************
1187 : !> \brief Parses the input section used to define the heuristic rules which determine if
1188 : !> a FM matrix should be redistributed before diagonalizing it.
1189 : !> \param glob_section the global input section
1190 : !> \author Nico Holmberg [01.2018]
1191 : ! **************************************************************************************************
1192 52100 : SUBROUTINE fm_diag_rules_setup(glob_section)
1193 : TYPE(section_vals_type), POINTER :: glob_section
1194 :
1195 : INTEGER :: a, x
1196 : LOGICAL :: elpa_force_redistribute, should_print
1197 : TYPE(section_vals_type), POINTER :: section
1198 :
1199 10420 : section => section_vals_get_subs_vals(glob_section, "FM_DIAG_SETTINGS")
1200 :
1201 10420 : CALL section_vals_val_get(section, "PARAMETER_A", i_val=a)
1202 10420 : CALL section_vals_val_get(section, "PARAMETER_X", i_val=x)
1203 10420 : CALL section_vals_val_get(section, "PRINT_FM_REDISTRIBUTE", l_val=should_print)
1204 10420 : CALL section_vals_val_get(section, "ELPA_FORCE_REDISTRIBUTE", l_val=elpa_force_redistribute)
1205 :
1206 10420 : CALL cp_fm_redistribute_init(a, x, should_print, elpa_force_redistribute)
1207 :
1208 10420 : END SUBROUTINE fm_diag_rules_setup
1209 : ! **************************************************************************************************
1210 : !> \brief reads the Walltime also in format HH:MM:SS
1211 : !> \param section ...
1212 : !> \param keyword_name ...
1213 : !> \param walltime ...
1214 : !> \par History
1215 : !> none
1216 : !> \author Mandes
1217 : ! **************************************************************************************************
1218 10440 : SUBROUTINE cp2k_get_walltime(section, keyword_name, walltime)
1219 : TYPE(section_vals_type), POINTER :: section
1220 : CHARACTER(LEN=*), INTENT(in) :: keyword_name
1221 : REAL(KIND=dp), INTENT(out) :: walltime
1222 :
1223 : CHARACTER(LEN=1) :: c1, c2
1224 : CHARACTER(LEN=100) :: txt
1225 : INTEGER :: hours, ierr, minutes, n, seconds
1226 :
1227 10440 : CALL section_vals_val_get(section, keyword_name, c_val=txt)
1228 10440 : n = LEN_TRIM(txt)
1229 :
1230 10440 : IF (n == 0) THEN
1231 10199 : walltime = -1.0_dp
1232 241 : ELSE IF (INDEX(txt, ":") == 0) THEN
1233 189 : READ (txt(1:n), FMT=*, IOSTAT=ierr) walltime
1234 189 : IF (ierr /= 0) CPABORT('Could not parse WALLTIME: "'//txt(1:n)//'"')
1235 : ELSE
1236 52 : READ (txt(1:n), FMT="(I2,A1,I2,A1,I2)", IOSTAT=ierr) hours, c1, minutes, c2, seconds
1237 52 : IF (n /= 8 .OR. ierr /= 0 .OR. c1 /= ":" .OR. c2 /= ":") &
1238 0 : CPABORT('Could not parse WALLTIME: "'//txt(1:n)//'"')
1239 52 : walltime = 3600.0_dp*REAL(hours, dp) + 60.0_dp*REAL(minutes, dp) + REAL(seconds, dp)
1240 : END IF
1241 10440 : END SUBROUTINE cp2k_get_walltime
1242 :
1243 : ! **************************************************************************************************
1244 : !> \brief Writes final timings and banner for CP2K
1245 : !> \param root_section ...
1246 : !> \param para_env ...
1247 : !> \param globenv ...
1248 : !> \param wdir ...
1249 : !> \param q_finalize ...
1250 : !> \par History
1251 : !> none
1252 : !> \author JGH,MK
1253 : !> \note
1254 : !> The following routines need to be synchronized wrt. adding/removing
1255 : !> of the default environments (logging, performance,error):
1256 : !> environment:cp2k_init, environment:cp2k_finalize,
1257 : !> f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults,
1258 : !> f77_interface:create_force_env, f77_interface:destroy_force_env
1259 : ! **************************************************************************************************
1260 20838 : SUBROUTINE cp2k_finalize(root_section, para_env, globenv, wdir, q_finalize)
1261 :
1262 : TYPE(section_vals_type), POINTER :: root_section
1263 : TYPE(mp_para_env_type), POINTER :: para_env
1264 : TYPE(global_environment_type), POINTER :: globenv
1265 : CHARACTER(LEN=*), OPTIONAL :: wdir
1266 : LOGICAL, INTENT(IN), OPTIONAL :: q_finalize
1267 :
1268 : CHARACTER(LEN=default_path_length) :: cg_filename
1269 : INTEGER :: cg_mode, iw, unit_exit
1270 : LOGICAL :: delete_it, do_finalize, report_maxloc, &
1271 : sort_by_self_time
1272 : REAL(KIND=dp) :: r_timings
1273 : TYPE(cp_logger_type), POINTER :: logger
1274 :
1275 : ! Look if we inherited a failure, more care is needed if so
1276 : ! i.e. the input is most likely not available
1277 : ! Set flag if this is a development version
1278 :
1279 10419 : do_finalize = .TRUE.
1280 10419 : IF (PRESENT(q_finalize)) do_finalize = q_finalize
1281 : ! Clean up
1282 10419 : NULLIFY (logger)
1283 10419 : logger => cp_get_default_logger()
1284 10419 : IF (do_finalize) THEN
1285 10209 : CALL deallocate_spherical_harmonics()
1286 10209 : CALL deallocate_orbital_pointers()
1287 10209 : CALL deallocate_md_ftable()
1288 10209 : CALL diag_finalize()
1289 : ! finalize the fft (i.e. writes the wisdom if FFTW3 )
1290 10209 : CALL finalize_fft(para_env, globenv%fftw_wisdom_file_name)
1291 10209 : CALL finalize_libvori()
1292 : END IF
1293 :
1294 : ! Write message passing performance info
1295 :
1296 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1297 10419 : extension=".log")
1298 10419 : CALL describe_mp_perf_env(iw)
1299 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1300 10419 : "GLOBAL%PROGRAM_RUN_INFO")
1301 :
1302 10419 : CALL collect_citations_from_ranks(para_env)
1303 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%REFERENCES", &
1304 10419 : extension=".Log")
1305 10419 : IF (iw > 0) THEN
1306 5305 : WRITE (UNIT=iw, FMT="(/,T2,A)") REPEAT("-", 79)
1307 5305 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1308 5305 : WRITE (UNIT=iw, FMT="(T2,A,T30,A,T80,A)") "-", "R E F E R E N C E S", "-"
1309 5305 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1310 5305 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1311 5305 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1312 5305 : WRITE (UNIT=iw, FMT="(T2,A)") TRIM(cp2k_version)//", the CP2K developers group ("//TRIM(cp2k_year)//")."
1313 5305 : WRITE (UNIT=iw, FMT="(T2,A)") "CP2K is freely available from "//TRIM(cp2k_home)//" ."
1314 5305 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1315 5305 : CALL print_cited_references(unit=iw)
1316 : END IF
1317 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1318 10419 : "GLOBAL%REFERENCES")
1319 :
1320 10419 : CALL timestop(globenv%handle) ! corresponding the "CP2K" in cp2k_init
1321 :
1322 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%TIMINGS", &
1323 10419 : extension=".Log")
1324 10419 : r_timings = section_get_rval(root_section, "GLOBAL%TIMINGS%THRESHOLD")
1325 10419 : sort_by_self_time = section_get_lval(root_section, "GLOBAL%TIMINGS%SORT_BY_SELF_TIME")
1326 10419 : report_maxloc = section_get_lval(root_section, "GLOBAL%TIMINGS%REPORT_MAXLOC")
1327 10419 : IF (m_energy() /= 0.0_dp) THEN
1328 0 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_energy, report_maxloc, para_env)
1329 : END IF
1330 10419 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_time, report_maxloc, para_env)
1331 :
1332 : ! Write the callgraph, if desired by user
1333 10419 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH", i_val=cg_mode)
1334 10419 : IF (cg_mode /= CALLGRAPH_NONE) THEN
1335 2 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH_FILE_NAME", c_val=cg_filename)
1336 2 : IF (LEN_TRIM(cg_filename) == 0) cg_filename = TRIM(logger%iter_info%project_name)
1337 2 : IF (cg_mode == CALLGRAPH_ALL) & !incorporate mpi-rank into filename
1338 0 : cg_filename = TRIM(cg_filename)//"_"//TRIM(ADJUSTL(cp_to_string(para_env%mepos)))
1339 2 : IF (iw > 0) THEN
1340 1 : WRITE (UNIT=iw, FMT="(T2,3X,A)") "Writing callgraph to: "//TRIM(cg_filename)//".callgraph"
1341 1 : WRITE (UNIT=iw, FMT="()")
1342 1 : WRITE (UNIT=iw, FMT="(T2,A)") "-------------------------------------------------------------------------------"
1343 : END IF
1344 2 : IF (cg_mode == CALLGRAPH_ALL .OR. para_env%is_source()) &
1345 1 : CALL timings_report_callgraph(TRIM(cg_filename)//".callgraph")
1346 : END IF
1347 :
1348 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1349 10419 : "GLOBAL%TIMINGS")
1350 :
1351 10419 : CALL rm_mp_perf_env()
1352 10419 : CALL rm_timer_env()
1353 :
1354 10419 : IF (para_env%is_source()) THEN
1355 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1356 5313 : extension=".log")
1357 :
1358 : ! Deleting (if existing) the external EXIT files
1359 5313 : delete_it = .FALSE.
1360 5313 : INQUIRE (FILE="EXIT", EXIST=delete_it)
1361 5313 : IF (delete_it) THEN
1362 0 : CALL open_file(file_name="EXIT", unit_number=unit_exit)
1363 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1364 : END IF
1365 :
1366 5313 : delete_it = .FALSE.
1367 5313 : INQUIRE (FILE=TRIM(logger%iter_info%project_name)//".EXIT", EXIST=delete_it)
1368 5313 : IF (delete_it) THEN
1369 0 : CALL open_file(file_name=TRIM(logger%iter_info%project_name)//".EXIT", unit_number=unit_exit)
1370 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1371 : END IF
1372 :
1373 : ! Print OpenMP issue counter and number of warnings for this workload
1374 5313 : IF (iw > 0) THEN
1375 5313 : IF (0 <= m_omp_trace_issues()) THEN
1376 0 : WRITE (iw, "(T2,A,I0)") "The number of traced issues for OpenMP : ", m_omp_trace_issues()
1377 : END IF
1378 5313 : WRITE (iw, "(T2,A,I0)") "The number of warnings for this run is : ", warning_counter
1379 5313 : WRITE (iw, *) ""
1380 5313 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1381 : END IF
1382 :
1383 : ! Update the runtime environment variables
1384 5313 : CALL get_runtime_info()
1385 :
1386 : ! Just a choice, do not print the CP2K footer if there is a failure
1387 5575 : CALL cp2k_footer(iw, wdir)
1388 5313 : IF (iw > 0) FLUSH (iw) ! ignore &GLOBAL / FLUSH_SHOULD_FLUSH
1389 :
1390 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1391 5313 : "GLOBAL%PROGRAM_RUN_INFO")
1392 : END IF
1393 :
1394 : ! Release message passing environment
1395 10419 : CALL cp_rm_default_logger()
1396 :
1397 10419 : END SUBROUTINE cp2k_finalize
1398 :
1399 : END MODULE environment
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