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_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 11087 : 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 11087 : CALL add_timer_env()
166 :
167 : ! Message passing performance
168 11087 : CALL add_mp_perf_env()
169 :
170 : ! Init the default logger
171 11087 : IF (para_env%is_source()) THEN
172 5649 : my_output_unit = output_unit
173 : ELSE
174 5438 : my_output_unit = -1
175 : END IF
176 11087 : NULLIFY (logger)
177 : CALL cp_logger_create(logger, para_env=para_env, &
178 : default_global_unit_nr=output_unit, &
179 11087 : close_global_unit_on_dealloc=.FALSE.)
180 11087 : CALL cp_add_default_logger(logger)
181 11087 : CALL cp_logger_release(logger)
182 :
183 : ! Initialize timing
184 11087 : CALL timeset(root_cp2k_name, globenv%handle)
185 :
186 : ! Print header
187 11611 : CALL cp2k_header(my_output_unit, wdir)
188 :
189 11087 : IF (my_output_unit > 0) THEN
190 : WRITE (UNIT=my_output_unit, FMT="(/,T2,A,T31,A50)") &
191 5649 : "CP2K| version string: ", ADJUSTR(TRIM(cp2k_version))
192 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T41,A40)") &
193 5649 : "CP2K| source code revision number:", &
194 11298 : ADJUSTR(compile_revision)
195 5649 : cp_flags = cp2k_flags()
196 5649 : ilen = LEN_TRIM(cp_flags)
197 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
198 5649 : "CP2K| "//cp_flags(1:73)
199 5649 : IF (ilen > 73) THEN
200 28245 : DO i = 0, (ilen - 75)/61
201 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
202 28245 : "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 5649 : "CP2K| is freely available from ", &
207 11298 : ADJUSTR(TRIM(cp2k_home))
208 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
209 5649 : "CP2K| Program compiled at", &
210 11298 : ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
211 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
212 5649 : "CP2K| Program compiled on", &
213 11298 : ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
214 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
215 5649 : "CP2K| Program compiled for", &
216 11298 : ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
217 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
218 5649 : "CP2K| Data directory path", &
219 11298 : ADJUSTR(TRIM(get_data_dir()))
220 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
221 5649 : "CP2K| Input file name", &
222 11298 : ADJUSTR(TRIM(input_file_name))
223 5649 : 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 11087 : 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, INTENT(IN) :: 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), SOURCE=0)
262 2 : all_pid(para_env%mepos + 1) = r_pid
263 :
264 2 : CALL para_env%sum(all_pid)
265 6 : ALLOCATE (all_host(30, para_env%num_pe), SOURCE=0)
266 :
267 2 : CALL string_to_ascii(r_host_name, all_host(:, para_env%mepos + 1))
268 2 : CALL para_env%sum(all_host)
269 2 : IF (output_unit > 0) THEN
270 1 : WRITE (UNIT=output_unit, FMT="(T2,A)") ""
271 3 : DO ipe = 1, para_env%num_pe
272 2 : CALL ascii_to_string(all_host(:, ipe), string)
273 : WRITE (UNIT=output_unit, FMT="(T2,A,T63,I8,T71,I10)") &
274 : TRIM(r_user_name)//"@"//TRIM(string)// &
275 3 : " has created rank and process ", ipe - 1, all_pid(ipe)
276 : END DO
277 : END IF
278 :
279 2 : DEALLOCATE (all_pid)
280 2 : DEALLOCATE (all_host)
281 :
282 2 : END SUBROUTINE echo_all_hosts
283 :
284 : ! **************************************************************************************************
285 : !> \brief echoes the list the number of process per host
286 : !> \param para_env ...
287 : !> \param output_unit ...
288 : !> \param node_count Count number of distributed systems (nodes)
289 : ! **************************************************************************************************
290 11087 : SUBROUTINE echo_all_process_host(para_env, output_unit, node_count)
291 : TYPE(mp_para_env_type), POINTER :: para_env
292 : INTEGER, INTENT(IN) :: output_unit
293 : INTEGER, INTENT(OUT), OPTIONAL :: node_count
294 :
295 : CHARACTER(LEN=default_string_length) :: string, string_sec
296 : INTEGER :: ipe, jpe, nr_dist, nr_occu
297 11087 : INTEGER, ALLOCATABLE, DIMENSION(:) :: all_pid
298 11087 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: all_host
299 :
300 33261 : ALLOCATE (all_host(30, para_env%num_pe), SOURCE=0)
301 33261 : ALLOCATE (all_pid(para_env%num_pe), SOURCE=0)
302 :
303 11087 : IF (m_procrun(r_pid) == 1) THEN
304 11087 : CALL string_to_ascii(r_host_name, all_host(:, para_env%mepos + 1))
305 11087 : CALL para_env%sum(all_host)
306 : END IF
307 :
308 11087 : nr_dist = 0
309 11087 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(T2,A)") ""
310 33050 : DO ipe = 1, para_env%num_pe
311 21963 : nr_occu = 0
312 33050 : IF (all_pid(ipe) /= -1) THEN
313 11087 : CALL ascii_to_string(all_host(:, ipe), string)
314 33050 : DO jpe = 1, para_env%num_pe
315 21963 : CALL ascii_to_string(all_host(:, jpe), string_sec)
316 33050 : IF (string == string_sec) THEN
317 21963 : nr_occu = nr_occu + 1
318 21963 : all_pid(jpe) = -1
319 : END IF
320 : END DO
321 11087 : IF (output_unit > 0) THEN
322 : WRITE (UNIT=output_unit, FMT="(T2,A,T63,I8,A)") &
323 : TRIM(r_user_name)//"@"//TRIM(string)// &
324 1 : " is running ", nr_occu, " processes"
325 : END IF
326 11087 : nr_dist = nr_dist + 1
327 : END IF
328 : END DO
329 :
330 11087 : DEALLOCATE (all_pid)
331 11087 : DEALLOCATE (all_host)
332 :
333 11087 : CPASSERT(0 < nr_dist)
334 11087 : IF (PRESENT(node_count)) node_count = nr_dist
335 :
336 11087 : 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 11087 : 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 11087 : 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 11087 : c_val=c_val)
369 11087 : IF (c_val /= "") THEN
370 : CALL cp_logger_set(logger, &
371 148 : local_filename=TRIM(c_val)//"_localLog")
372 : END IF
373 :
374 : ! Process project name
375 11087 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
376 11087 : 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 11087 : IF (c_val /= "") THEN
387 11087 : CALL cp_logger_set(logger, local_filename=TRIM(c_val)//"_localLog")
388 : END IF
389 11087 : logger%iter_info%project_name = c_val
390 :
391 11087 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", i_val=logger%iter_info%print_level)
392 :
393 : ! Read the CP2K section
394 11087 : 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 11087 : extension=".Log")
398 11087 : IF (iw > 0) CALL print_kind_info(iw)
399 : CALL cp_print_key_finished_output(iw, logger, root_section, &
400 11087 : "GLOBAL%PRINT/BASIC_DATA_TYPES")
401 :
402 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/PHYSCON", &
403 11087 : extension=".Log")
404 11087 : IF (iw > 0) CALL write_physcon(iw)
405 : CALL cp_print_key_finished_output(iw, logger, root_section, &
406 11087 : "GLOBAL%PRINT/PHYSCON")
407 :
408 11087 : 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 22174 : 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 11087 : INTEGER, DIMENSION(:), POINTER :: seed_vals
428 : REAL(KIND=dp), DIMENSION(3, 2) :: initial_seed
429 : TYPE(cp_logger_type), POINTER :: logger
430 :
431 11087 : NULLIFY (logger)
432 22174 : 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 11087 : extension=".Log")
438 11087 : 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 11087 : "GLOBAL%PRINT/RNG_MATRICES")
444 :
445 : ! Initialize a global normally Gaussian distributed (pseudo)random number stream
446 :
447 11087 : CALL section_vals_val_get(root_section, "GLOBAL%SEED", i_vals=seed_vals)
448 11087 : IF (SIZE(seed_vals) == 1) THEN
449 99783 : 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 11087 : extended_precision=.TRUE.)
461 :
462 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/RNG_CHECK", &
463 11087 : extension=".Log")
464 11087 : 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 11087 : "GLOBAL%PRINT/RNG_CHECK")
470 :
471 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG", &
472 11087 : extension=".Log")
473 11087 : IF (iw > 0) THEN
474 1 : CALL globenv%gaussian_rng_stream%write(iw, write_all=.TRUE.)
475 : END IF
476 :
477 : CALL cp_print_key_finished_output(iw, logger, root_section, &
478 11087 : "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG")
479 :
480 11087 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT%SPHERICAL_HARMONICS", i_val=maxl)
481 11087 : 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 11087 : 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 166305 : 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 11087 : 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 11087 : 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 11087 : NULLIFY (dft_section, global_section, i_force_eval)
543 :
544 22174 : logger => cp_get_default_logger()
545 11087 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
546 11087 : CALL section_vals_val_get(global_section, "BLACS_GRID", i_val=globenv%blacs_grid_layout)
547 11087 : CALL section_vals_val_get(global_section, "BLACS_REPEATABLE", l_val=globenv%blacs_repeatable)
548 11087 : 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 11087 : l_val=globenv%direct_generalized_diagonalization)
551 11087 : CALL section_vals_val_get(global_section, "PREFERRED_CHOLESKY_LIBRARY", i_val=i_cholesky)
552 11087 : CALL section_vals_val_get(global_section, "PREFERRED_DGEMM_LIBRARY", i_val=i_dgemm)
553 11087 : CALL section_vals_val_get(global_section, "EPS_CHECK_DIAG", r_val=globenv%eps_check_diag)
554 11087 : CALL section_vals_val_get(global_section, "ENABLE_MPI_IO", l_val=flag)
555 11087 : CALL cp_mpi_io_set(flag)
556 11087 : CALL section_vals_val_get(global_section, "ELPA_KERNEL", i_val=globenv%k_elpa)
557 11087 : CALL section_vals_val_get(global_section, "ELPA_NEIGVEC_MIN", i_val=globenv%elpa_neigvec_min)
558 11087 : CALL section_vals_val_get(global_section, "ELPA_QR", l_val=globenv%elpa_qr)
559 11087 : CALL section_vals_val_get(global_section, "ELPA_ONE_STAGE", l_val=globenv%elpa_one_stage)
560 11087 : CALL section_vals_val_get(global_section, "ELPA_PRINT", l_val=globenv%elpa_print)
561 11087 : CALL section_vals_val_get(global_section, "DLAF_NEIGVEC_MIN", i_val=globenv%dlaf_neigvec_min)
562 11087 : CALL section_vals_val_get(global_section, "DLAF_CHOLESKY_N_MIN", i_val=globenv%dlaf_cholesky_n_min)
563 11087 : CALL section_vals_val_get(global_section, "PREFERRED_FFT_LIBRARY", i_val=i_fft)
564 11087 : CALL section_vals_val_get(global_section, "PRINT_LEVEL", i_val=print_level)
565 11087 : CALL section_vals_val_get(global_section, "PROGRAM_NAME", i_val=globenv%prog_name_id)
566 11087 : CALL section_vals_val_get(global_section, "FFT_POOL_SCRATCH_LIMIT", i_val=globenv%fft_pool_scratch_limit)
567 11087 : CALL section_vals_val_get(global_section, "FFTW_PLAN_TYPE", i_val=globenv%fftw_plan_type)
568 11087 : CALL section_vals_val_get(global_section, "PROJECT_NAME", c_val=project_name)
569 11087 : CALL section_vals_val_get(global_section, "FFTW_WISDOM_FILE_NAME", c_val=globenv%fftw_wisdom_file_name)
570 11087 : 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 11087 : walltime=globenv%cp2k_target_time)
573 11087 : CALL section_vals_val_get(global_section, "TRACE", l_val=trace)
574 11087 : CALL section_vals_val_get(global_section, "TRACE_MASTER", l_val=trace_MASTER)
575 11087 : CALL section_vals_val_get(global_section, "TRACE_MAX", i_val=trace_max)
576 11087 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", explicit=explicit)
577 11087 : IF (explicit) THEN
578 0 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", c_vals=trace_routines)
579 : ELSE
580 11087 : NULLIFY (trace_routines)
581 : END IF
582 11087 : CALL section_vals_val_get(global_section, "FLUSH_SHOULD_FLUSH", l_val=flush_should_flush)
583 11087 : CALL section_vals_val_get(global_section, "ECHO_ALL_HOSTS", l_val=do_echo_all_hosts)
584 11087 : report_maxloc = section_get_lval(global_section, "TIMINGS%REPORT_MAXLOC")
585 11087 : global_timings_level = section_get_ival(global_section, "TIMINGS%TIMINGS_LEVEL")
586 11087 : do_echo_all_hosts = do_echo_all_hosts .OR. report_maxloc
587 11087 : force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
588 11087 : 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 11087 : extension=".log")
591 :
592 11087 : CALL fm_setup(global_section)
593 11087 : CALL fm_diag_rules_setup(global_section)
594 11087 : CALL dgemm_setup(global_section)
595 :
596 11087 : 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) THEN
599 0 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
600 : END IF
601 0 : WRITE (tracing_string, "(I6.6,A1,I6.6)") para_env%mepos, ":", para_env%num_pe
602 0 : IF (ASSOCIATED(trace_routines)) THEN
603 0 : CALL timings_setup_tracing(trace_max, unit_nr, tracing_string, trace_routines)
604 : ELSE
605 0 : CALL timings_setup_tracing(trace_max, unit_nr, tracing_string)
606 : END IF
607 : END IF
608 :
609 11087 : CALL section_vals_val_get(global_section, "TIMINGS%TIME_MPI", l_val=mp_collect_timings)
610 :
611 198 : SELECT CASE (i_diag)
612 : CASE (FM_DIAG_TYPE_SCALAPACK)
613 198 : globenv%diag_library = "ScaLAPACK"
614 : CASE (FM_DIAG_TYPE_ELPA)
615 10889 : globenv%diag_library = "ELPA"
616 10889 : CALL cite_reference(Marek2014)
617 : CASE (FM_DIAG_TYPE_CUSOLVER)
618 0 : globenv%diag_library = "cuSOLVER"
619 : CASE (FM_DIAG_TYPE_DLAF)
620 0 : globenv%diag_library = "DLAF"
621 0 : CALL cite_reference(Solca2024)
622 : CASE DEFAULT
623 11087 : CPABORT("Unknown diagonalization library specified")
624 : END SELECT
625 :
626 11087 : SELECT CASE (i_cholesky)
627 : CASE (FM_CHOLESKY_TYPE_SCALAPACK)
628 11087 : globenv%cholesky_library = "ScaLAPACK"
629 11087 : cholesky_type = FM_CHOLESKY_TYPE_SCALAPACK
630 : CASE (FM_CHOLESKY_TYPE_DLAF)
631 0 : globenv%cholesky_library = "DLAF"
632 0 : cholesky_type = FM_CHOLESKY_TYPE_DLAF
633 0 : dlaf_cholesky_n_min = globenv%dlaf_cholesky_n_min
634 0 : CALL cite_reference(Solca2024)
635 : CASE DEFAULT
636 11087 : CPABORT("Unknown Cholesky decomposition library specified")
637 : END SELECT
638 :
639 10 : SELECT CASE (i_fft)
640 : CASE (do_fft_sg)
641 10 : globenv%default_fft_library = "FFTSG"
642 : CASE (do_fft_fftw3)
643 11077 : globenv%default_fft_library = "FFTW3"
644 11077 : CALL cite_reference(Frigo2005)
645 : CASE DEFAULT
646 11087 : CPABORT("Unknown FFT library specified")
647 : END SELECT
648 :
649 0 : SELECT CASE (i_dgemm)
650 : CASE (do_dgemm_spla)
651 0 : globenv%default_dgemm_library = "SPLA"
652 : CASE (do_dgemm_blas)
653 11087 : globenv%default_dgemm_library = "BLAS"
654 : CASE DEFAULT
655 11087 : CPABORT("Unknown DGEMM library specified")
656 : END SELECT
657 :
658 11087 : IF (globenv%run_type_id == 0) THEN
659 0 : SELECT CASE (globenv%prog_name_id)
660 : CASE (do_farming, do_test)
661 0 : globenv%run_type_id = none_run
662 : CASE (do_cp2k)
663 0 : IF (nforce_eval /= 1) THEN
664 : ! multiple force_eval corresponds at the moment to RESPA calculations only
665 : ! default MD
666 0 : globenv%run_type_id = mol_dyn_run
667 : ELSE
668 0 : CALL section_vals_val_get(force_env_sections, "METHOD", i_val=method_name_id)
669 0 : SELECT CASE (method_name_id)
670 : CASE (do_fist)
671 0 : globenv%run_type_id = mol_dyn_run
672 : CASE (do_eip)
673 0 : globenv%run_type_id = mol_dyn_run
674 : CASE (do_qs)
675 0 : globenv%run_type_id = energy_run
676 : CASE (do_sirius)
677 0 : globenv%run_type_id = energy_run
678 : END SELECT
679 : END IF
680 : END SELECT
681 : END IF
682 :
683 11087 : IF (globenv%prog_name_id == do_farming .AND. globenv%run_type_id /= none_run) THEN
684 0 : CPABORT("FARMING program supports only NONE as run type")
685 : END IF
686 :
687 11087 : IF (globenv%prog_name_id == do_test .AND. globenv%run_type_id /= none_run) THEN
688 0 : CPABORT("TEST program supports only NONE as run type")
689 : END IF
690 :
691 11087 : CALL m_memory_details(MemTotal, MemFree, Buffers, Cached, Slab, SReclaimable, MemLikelyFree)
692 11087 : MemTotal_avr = MemTotal
693 11087 : MemFree_avr = MemFree
694 11087 : Buffers_avr = Buffers
695 11087 : Cached_avr = Cached
696 11087 : Slab_avr = Slab
697 11087 : SReclaimable_avr = SReclaimable
698 11087 : MemLikelyFree_avr = MemLikelyFree
699 11087 : CALL para_env%sum(MemTotal_avr); MemTotal_avr = MemTotal_avr/para_env%num_pe/1024
700 11087 : CALL para_env%sum(MemFree_avr); MemFree_avr = MemFree_avr/para_env%num_pe/1024
701 11087 : CALL para_env%sum(Buffers_avr); Buffers_avr = Buffers_avr/para_env%num_pe/1024
702 11087 : CALL para_env%sum(Cached_avr); Cached_avr = Cached_avr/para_env%num_pe/1024
703 11087 : CALL para_env%sum(Slab_avr); Slab_avr = Slab_avr/para_env%num_pe/1024
704 11087 : CALL para_env%sum(SReclaimable_avr); SReclaimable_avr = SReclaimable_avr/para_env%num_pe/1024
705 11087 : CALL para_env%sum(MemLikelyFree_avr); MemLikelyFree_avr = MemLikelyFree_avr/para_env%num_pe/1024
706 :
707 11087 : MemTotal_min = -MemTotal
708 11087 : MemFree_min = -MemFree
709 11087 : Buffers_min = -Buffers
710 11087 : Cached_min = -Cached
711 11087 : Slab_min = -Slab
712 11087 : SReclaimable_min = -SReclaimable
713 11087 : MemLikelyFree_min = -MemLikelyFree
714 11087 : CALL para_env%max(MemTotal_min); MemTotal_min = -MemTotal_min/1024
715 11087 : CALL para_env%max(MemFree_min); MemFree_min = -MemFree_min/1024
716 11087 : CALL para_env%max(Buffers_min); Buffers_min = -Buffers_min/1024
717 11087 : CALL para_env%max(Cached_min); Cached_min = -Cached_min/1024
718 11087 : CALL para_env%max(Slab_min); Slab_min = -Slab_min/1024
719 11087 : CALL para_env%max(SReclaimable_min); SReclaimable_min = -SReclaimable_min/1024
720 11087 : CALL para_env%max(MemLikelyFree_min); MemLikelyFree_min = -MemLikelyFree_min/1024
721 :
722 11087 : MemTotal_max = MemTotal
723 11087 : MemFree_max = MemFree
724 11087 : Buffers_max = Buffers
725 11087 : Cached_max = Cached
726 11087 : Slab_max = Slab
727 11087 : SReclaimable_max = SReclaimable
728 11087 : MemLikelyFree_max = MemLikelyFree
729 11087 : CALL para_env%max(MemTotal_max); MemTotal_max = MemTotal_max/1024
730 11087 : CALL para_env%max(MemFree_max); MemFree_max = MemFree_max/1024
731 11087 : CALL para_env%max(Buffers_max); Buffers_max = Buffers_max/1024
732 11087 : CALL para_env%max(Cached_max); Cached_max = Cached_max/1024
733 11087 : CALL para_env%max(Slab_max); Slab_max = Slab_max/1024
734 11087 : CALL para_env%max(SReclaimable_max); SReclaimable_max = SReclaimable_max/1024
735 11087 : CALL para_env%max(MemLikelyFree_max); MemLikelyFree_max = MemLikelyFree_max/1024
736 :
737 11087 : MemTotal = MemTotal/1024
738 11087 : MemFree = MemFree/1024
739 11087 : Buffers = Buffers/1024
740 11087 : Cached = Cached/1024
741 11087 : Slab = Slab/1024
742 11087 : SReclaimable = SReclaimable/1024
743 11087 : MemLikelyFree = MemLikelyFree/1024
744 :
745 11087 : node_count = 1
746 : ! Print a list of all started processes
747 11087 : IF (do_echo_all_hosts) THEN
748 2 : CALL echo_all_hosts(para_env, output_unit)
749 :
750 : ! Print the number of processes per host
751 2 : CALL echo_all_process_host(para_env, output_unit, node_count)
752 : ELSE ! no echo
753 11085 : CALL echo_all_process_host(para_env, 0, node_count)
754 : END IF
755 :
756 11087 : num_threads = 1
757 11087 : !$ num_threads = omp_get_max_threads()
758 11087 : IF (output_unit > 0) THEN
759 5649 : WRITE (UNIT=output_unit, FMT=*)
760 5649 : CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
761 11244 : DO iforce_eval = 1, nforce_eval
762 : dft_section => section_vals_get_subs_vals3(force_env_sections, "DFT", &
763 5595 : i_rep_section=i_force_eval(iforce_eval))
764 : qmmm_section => section_vals_get_subs_vals3(force_env_sections, "QMMM", &
765 5595 : i_rep_section=i_force_eval(iforce_eval))
766 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
767 5595 : c_val=basis_set_file_name)
768 : CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
769 5595 : c_val=potential_file_name)
770 :
771 : CALL section_vals_val_get(qmmm_section, "MM_POTENTIAL_FILE_NAME", &
772 5595 : c_val=mm_potential_file_name)
773 : ! SUBSYS - If any
774 : subsys_section => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", &
775 5595 : i_rep_section=i_force_eval(iforce_eval))
776 5595 : CALL section_vals_get(subsys_section, explicit=explicit)
777 5595 : coord_file_name = "__STD_INPUT__"
778 5595 : IF (explicit) THEN
779 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
780 5482 : n_rep_val=n_rep_val)
781 5482 : IF (n_rep_val == 1) THEN
782 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
783 960 : c_val=coord_file_name)
784 : END IF
785 : END IF
786 5595 : CALL integer_to_string(i_force_eval(iforce_eval), env_num)
787 :
788 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A)") &
789 5595 : start_section_label//"| Force Environment number", &
790 5595 : ADJUSTR(env_num(:40)), &
791 5595 : start_section_label//"| Basis set file name", &
792 5595 : ADJUSTR(basis_set_file_name(:40)), &
793 5595 : start_section_label//"| Potential file name", &
794 5595 : ADJUSTR(potential_file_name(:40)), &
795 5595 : start_section_label//"| MM Potential file name", &
796 5595 : ADJUSTR(mm_potential_file_name(:40)), &
797 5595 : start_section_label//"| Coordinate file name", &
798 22434 : ADJUSTR(coord_file_name(:40))
799 : END DO
800 5649 : DEALLOCATE (i_force_eval)
801 :
802 5649 : NULLIFY (enum1, enum2, keyword, section)
803 5649 : CALL create_global_section(section)
804 5649 : keyword => section_get_keyword(section, "PROGRAM_NAME")
805 5649 : CALL keyword_get(keyword, enum=enum1)
806 5649 : keyword => section_get_keyword(section, "RUN_TYPE")
807 5649 : CALL keyword_get(keyword, enum=enum2)
808 :
809 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A40)") &
810 5649 : start_section_label//"| Method name", &
811 5649 : ADJUSTR(TRIM(enum_i2c(enum1, globenv%prog_name_id))), &
812 5649 : start_section_label//"| Project name", &
813 5649 : ADJUSTR(project_name(:40)), &
814 5649 : start_section_label//"| Run type", &
815 5649 : ADJUSTR(TRIM(enum_i2c(enum2, globenv%run_type_id))), &
816 5649 : start_section_label//"| FFT library", &
817 5649 : ADJUSTR(globenv%default_fft_library(:40)), &
818 5649 : start_section_label//"| Diagonalization library", &
819 5649 : ADJUSTR(globenv%diag_library(:40)), &
820 5649 : start_section_label//"| Cholesky decomposition library", &
821 5649 : ADJUSTR(globenv%cholesky_library(:40)), &
822 5649 : start_section_label//"| DGEMM library", &
823 11298 : ADJUSTR(globenv%default_dgemm_library(:40))
824 :
825 5649 : IF (globenv%diag_library == "ELPA") THEN
826 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
827 5549 : start_section_label//"| Minimum number of eigenvectors for ELPA usage", &
828 11098 : globenv%elpa_neigvec_min
829 : END IF
830 :
831 5649 : IF (globenv%diag_library == "DLAF") THEN
832 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
833 0 : start_section_label//"| Minimum number of eigenvectors for DLAF usage", &
834 0 : globenv%dlaf_neigvec_min
835 : END IF
836 :
837 5649 : IF (globenv%diag_library == "cuSOLVER" .OR. globenv%diag_library == "ScaLAPACK" .OR. &
838 : globenv%diag_library == "DLAF") THEN
839 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
840 100 : start_section_label//"| Direct generalized diagonalization requested", &
841 200 : globenv%direct_generalized_diagonalization
842 : END IF
843 :
844 5649 : IF (globenv%diag_library == "cuSOLVER") THEN
845 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
846 0 : start_section_label//"| Minimum matrix size for cuSOLVER diagonalization", &
847 0 : cusolver_n_min
848 : END IF
849 :
850 5649 : IF (globenv%cholesky_library == "DLAF") THEN
851 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
852 0 : start_section_label//"| Minimum matrix size for Cholesky decomposition with DLAF", &
853 0 : globenv%dlaf_cholesky_n_min
854 : END IF
855 :
856 : #if defined(__CHECK_DIAG)
857 : ! Perform default check if no threshold value has been specified explicitly
858 : IF (globenv%eps_check_diag < 0.0_dp) THEN
859 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
860 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
861 : eps_check_diag_default
862 : ELSE
863 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
864 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
865 : globenv%eps_check_diag
866 : END IF
867 : #else
868 5649 : IF (globenv%eps_check_diag < 0.0_dp) THEN
869 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,A)") &
870 5641 : start_section_label//"| Orthonormality check for eigenvectors", &
871 11282 : "DISABLED"
872 : ELSE
873 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
874 8 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
875 16 : globenv%eps_check_diag
876 : END IF
877 : #endif
878 5649 : CALL section_release(section)
879 :
880 0 : SELECT CASE (cp_fm_get_mm_type())
881 : CASE (do_scalapack)
882 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
883 0 : start_section_label//"| Matrix multiplication library", "ScaLAPACK"
884 : CASE (do_cosma)
885 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,A)") &
886 5649 : start_section_label//"| Matrix multiplication library", "COSMA"
887 : END SELECT
888 :
889 5649 : CALL section_vals_val_get(global_section, "ALLTOALL_SGL", l_val=ata)
890 : WRITE (UNIT=output_unit, FMT="(T2,A,T80,L1)") &
891 5649 : start_section_label//"| All-to-all communication in single precision", ata
892 5649 : CALL section_vals_val_get(global_section, "EXTENDED_FFT_LENGTHS", l_val=efl)
893 : WRITE (UNIT=output_unit, FMT="(T2,A,T80,L1)") &
894 5649 : start_section_label//"| FFTs using library dependent lengths", efl
895 :
896 146 : SELECT CASE (print_level)
897 : CASE (silent_print_level)
898 146 : print_level_string = "SILENT"
899 : CASE (low_print_level)
900 2746 : print_level_string = " LOW"
901 : CASE (medium_print_level)
902 2692 : print_level_string = "MEDIUM"
903 : CASE (high_print_level)
904 39 : print_level_string = " HIGH"
905 : CASE (debug_print_level)
906 26 : print_level_string = " DEBUG"
907 : CASE DEFAULT
908 5649 : CPABORT("Unknown print_level")
909 : END SELECT
910 :
911 5649 : CALL section_vals_val_get(global_section, "GRID%BACKEND", i_val=i_grid_backend)
912 5639 : SELECT CASE (i_grid_backend)
913 : CASE (GRID_BACKEND_AUTO)
914 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
915 5639 : start_section_label//"| Grid backend", "AUTO"
916 : CASE (GRID_BACKEND_CPU)
917 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
918 4 : start_section_label//"| Grid backend", "CPU"
919 : CASE (GRID_BACKEND_DGEMM)
920 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
921 4 : start_section_label//"| Grid backend", "DGEMM"
922 : CASE (GRID_BACKEND_GPU)
923 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
924 0 : start_section_label//"| Grid backend", "GPU"
925 : CASE (GRID_BACKEND_REF)
926 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
927 5649 : start_section_label//"| Grid backend", "REF"
928 : END SELECT
929 :
930 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
931 5649 : start_section_label//"| Global print level", print_level_string
932 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,L6)") &
933 5649 : start_section_label//"| MPI I/O enabled", flag
934 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
935 5649 : start_section_label//"| Total number of message passing processes", &
936 5649 : para_env%num_pe, &
937 5649 : start_section_label//"| Number of distributed systems (nodes)", &
938 5649 : node_count, &
939 5649 : start_section_label//"| Number of threads for this process", &
940 5649 : num_threads, &
941 11298 : start_section_label//"| This output is from process", para_env%mepos
942 :
943 5649 : CALL m_omp_get_stacksize(omp_stacksize)
944 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
945 5649 : start_section_label//"| OpenMP stack size per thread (OMP_STACKSIZE)", &
946 11298 : ADJUSTR(omp_stacksize)
947 :
948 5649 : IF (0 <= m_omp_trace_issues()) THEN ! only show in header if enabled
949 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
950 0 : start_section_label//"| OpenMP issue trace (CP2K_OMP_TRACE)", &
951 0 : "enabled"
952 : END IF
953 :
954 5649 : CALL m_cpuinfo(model_name)
955 : WRITE (UNIT=output_unit, FMT="(T2,A,T30,A51)") &
956 5649 : start_section_label//"| CPU model name", ADJUSTR(TRIM(model_name))
957 :
958 5649 : cpuid = m_cpuid()
959 5649 : cpuid_static = m_cpuid_static()
960 :
961 5649 : IF ((cpuid > 0) .OR. (cpuid_static > 0)) THEN
962 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
963 5649 : start_section_label//"| CPUID", cpuid
964 5649 : IF (cpuid /= cpuid_static) THEN
965 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
966 0 : start_section_label//"| Compiled for CPUID", cpuid_static
967 : END IF
968 : END IF
969 :
970 : ! filter cpuids by vlen to show more relevant information
971 5649 : IF (m_cpuid_vlen(cpuid_static) < m_cpuid_vlen(cpuid)) THEN
972 : ! base/machine_cpuid.c relies on the (same) target flags as the Fortran code
973 : CALL cp_hint(__LOCATION__, "The compiler target ("// &
974 : TRIM(m_cpuid_name(cpuid_static))//") used to build this binary does not "// &
975 : "enable all instruction-set extensions available on this CPU ("// &
976 : TRIM(m_cpuid_name(cpuid))//"). Consider reconfiguring and rebuilding CP2K "// &
977 0 : "for this target system to enable them.")
978 : END IF
979 :
980 5649 : WRITE (UNIT=output_unit, FMT="()")
981 5649 : WRITE (UNIT=output_unit, FMT="(T2,A)") "MEMORY| system memory details [Kb]"
982 5649 : WRITE (UNIT=output_unit, FMT="(T2,A23,4A14)") "MEMORY| ", "rank 0", "min", "max", "average"
983 5649 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| MemTotal ", memtotal, memtotal_min, memtotal_max, memtotal_avr
984 5649 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| MemFree ", memFree, memfree_min, memfree_max, memfree_avr
985 5649 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Buffers ", Buffers, Buffers_min, Buffers_max, Buffers_avr
986 5649 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Cached ", Cached, Cached_min, Cached_max, Cached_avr
987 5649 : 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 5649 : "MEMORY| SReclaimable ", SReclaimable, SReclaimable_min, SReclaimable_max, &
990 11298 : SReclaimable_avr
991 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
992 5649 : "MEMORY| MemLikelyFree ", MemLikelyFree, MemLikelyFree_min, MemLikelyFree_max, &
993 11298 : MemLikelyFree_avr
994 5649 : WRITE (UNIT=output_unit, FMT='()')
995 :
996 : END IF
997 :
998 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
999 11087 : "PROGRAM_RUN_INFO")
1000 :
1001 11087 : 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 11087 : 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 11087 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
1023 11087 : CALL read_global_section(root_section, para_env, globenv)
1024 11087 : logger => cp_get_default_logger()
1025 : output_unit = cp_print_key_unit_nr(logger, global_section, "PROGRAM_RUN_INFO", &
1026 11087 : extension=".log")
1027 :
1028 11087 : CALL fft_setup_library(globenv, global_section)
1029 11087 : CALL diag_setup_library(globenv)
1030 :
1031 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
1032 11087 : "PROGRAM_RUN_INFO")
1033 :
1034 11087 : 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 11087 : 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 44348 : n(:) = 4
1057 11087 : 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 11087 : 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 11087 : plan_style=globenv%fftw_plan_type)
1077 :
1078 : ! Check for FFT library
1079 11087 : CALL fft3d(FWFFT, n, zz, status=stat)
1080 11087 : 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 11087 : END SUBROUTINE fft_setup_library
1115 :
1116 : ! **************************************************************************************************
1117 : !> \brief availability diagonalizatioon library
1118 : !>
1119 : !> \param globenv ...
1120 : !> \author MI
1121 : ! **************************************************************************************************
1122 11087 : 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 11087 : globenv%direct_generalized_diagonalization)
1139 :
1140 11087 : 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 11087 : END SUBROUTINE diag_setup_library
1147 :
1148 : ! **************************************************************************************************
1149 : !> \brief ...
1150 : !> \param glob_section ...
1151 : ! **************************************************************************************************
1152 55435 : 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 11087 : fm_section => section_vals_get_subs_vals(glob_section, "FM")
1160 :
1161 11087 : CALL section_vals_val_get(fm_section, "NROW_BLOCKS", i_val=nrb)
1162 11087 : CALL section_vals_val_get(fm_section, "NCOL_BLOCKS", i_val=ncb)
1163 11087 : CALL section_vals_val_get(fm_section, "FORCE_BLOCK_SIZE", l_val=force_me)
1164 11087 : CALL cp_fm_struct_config(nrow_block=nrb, ncol_block=ncb, force_block=force_me)
1165 :
1166 11087 : CALL section_vals_val_get(fm_section, "TYPE_OF_MATRIX_MULTIPLICATION", i_val=mm_type)
1167 11087 : CALL cp_fm_setup(mm_type)
1168 :
1169 11087 : END SUBROUTINE fm_setup
1170 :
1171 : ! **************************************************************************************************
1172 : !> \brief ...
1173 : !> \param glob_section ...
1174 : ! **************************************************************************************************
1175 11087 : SUBROUTINE dgemm_setup(glob_section)
1176 : TYPE(section_vals_type), POINTER :: glob_section
1177 :
1178 : INTEGER :: dgemm_type
1179 :
1180 11087 : CALL section_vals_val_get(glob_section, "PREFERRED_DGEMM_LIBRARY", i_val=dgemm_type)
1181 :
1182 11087 : CALL local_gemm_set_library(dgemm_type)
1183 :
1184 11087 : 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 55435 : 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 11087 : section => section_vals_get_subs_vals(glob_section, "FM_DIAG_SETTINGS")
1200 :
1201 11087 : CALL section_vals_val_get(section, "PARAMETER_A", i_val=a)
1202 11087 : CALL section_vals_val_get(section, "PARAMETER_X", i_val=x)
1203 11087 : CALL section_vals_val_get(section, "PRINT_FM_REDISTRIBUTE", l_val=should_print)
1204 11087 : CALL section_vals_val_get(section, "ELPA_FORCE_REDISTRIBUTE", l_val=elpa_force_redistribute)
1205 :
1206 11087 : CALL cp_fm_redistribute_init(a, x, should_print, elpa_force_redistribute)
1207 :
1208 11087 : 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 11107 : 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 11107 : CALL section_vals_val_get(section, keyword_name, c_val=txt)
1228 11107 : n = LEN_TRIM(txt)
1229 :
1230 11107 : IF (n == 0) THEN
1231 10886 : walltime = -1.0_dp
1232 221 : ELSE IF (INDEX(txt, ":") == 0) THEN
1233 169 : READ (txt(1:n), FMT=*, IOSTAT=ierr) walltime
1234 169 : 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 /= ":") THEN
1238 0 : CPABORT('Could not parse WALLTIME: "'//txt(1:n)//'"')
1239 : END IF
1240 52 : walltime = 3600.0_dp*REAL(hours, dp) + 60.0_dp*REAL(minutes, dp) + REAL(seconds, dp)
1241 : END IF
1242 11107 : END SUBROUTINE cp2k_get_walltime
1243 :
1244 : ! **************************************************************************************************
1245 : !> \brief Writes final timings and banner for CP2K
1246 : !> \param root_section ...
1247 : !> \param para_env ...
1248 : !> \param globenv ...
1249 : !> \param wdir ...
1250 : !> \param q_finalize ...
1251 : !> \par History
1252 : !> none
1253 : !> \author JGH,MK
1254 : !> \note
1255 : !> The following routines need to be synchronized wrt. adding/removing
1256 : !> of the default environments (logging, performance,error):
1257 : !> environment:cp2k_init, environment:cp2k_finalize,
1258 : !> f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults,
1259 : !> f77_interface:create_force_env, f77_interface:destroy_force_env
1260 : ! **************************************************************************************************
1261 22174 : SUBROUTINE cp2k_finalize(root_section, para_env, globenv, wdir, q_finalize)
1262 :
1263 : TYPE(section_vals_type), POINTER :: root_section
1264 : TYPE(mp_para_env_type), POINTER :: para_env
1265 : TYPE(global_environment_type), POINTER :: globenv
1266 : CHARACTER(LEN=*), OPTIONAL :: wdir
1267 : LOGICAL, INTENT(IN), OPTIONAL :: q_finalize
1268 :
1269 : CHARACTER(LEN=default_path_length) :: cg_filename
1270 : INTEGER :: cg_mode, iw, unit_exit
1271 : LOGICAL :: delete_it, do_finalize, report_maxloc, &
1272 : sort_by_self_time
1273 : REAL(KIND=dp) :: r_timings
1274 : TYPE(cp_logger_type), POINTER :: logger
1275 :
1276 : ! Look if we inherited a failure, more care is needed if so
1277 : ! i.e. the input is most likely not available
1278 : ! Set flag if this is a development version
1279 :
1280 11087 : do_finalize = .TRUE.
1281 11087 : IF (PRESENT(q_finalize)) do_finalize = q_finalize
1282 : ! Clean up
1283 11087 : NULLIFY (logger)
1284 11087 : logger => cp_get_default_logger()
1285 11087 : IF (do_finalize) THEN
1286 10877 : CALL deallocate_spherical_harmonics()
1287 10877 : CALL deallocate_orbital_pointers()
1288 10877 : CALL deallocate_md_ftable()
1289 10877 : CALL diag_finalize()
1290 : ! finalize the fft (i.e. writes the wisdom if FFTW3 )
1291 10877 : CALL finalize_fft(para_env, globenv%fftw_wisdom_file_name)
1292 10877 : CALL finalize_libvori()
1293 : END IF
1294 :
1295 : ! Write message passing performance info
1296 :
1297 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1298 11087 : extension=".log")
1299 11087 : CALL describe_mp_perf_env(iw)
1300 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1301 11087 : "GLOBAL%PROGRAM_RUN_INFO")
1302 :
1303 11087 : CALL collect_citations_from_ranks(para_env)
1304 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%REFERENCES", &
1305 11087 : extension=".Log")
1306 11087 : IF (iw > 0) THEN
1307 5641 : WRITE (UNIT=iw, FMT="(/,T2,A)") REPEAT("-", 79)
1308 5641 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1309 5641 : WRITE (UNIT=iw, FMT="(T2,A,T30,A,T80,A)") "-", "R E F E R E N C E S", "-"
1310 5641 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1311 5641 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1312 5641 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1313 5641 : WRITE (UNIT=iw, FMT="(T2,A)") TRIM(cp2k_version)//", the CP2K developers group ("//TRIM(cp2k_year)//")."
1314 5641 : WRITE (UNIT=iw, FMT="(T2,A)") "CP2K is freely available from "//TRIM(cp2k_home)//" ."
1315 5641 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1316 5641 : CALL print_cited_references(unit=iw)
1317 : END IF
1318 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1319 11087 : "GLOBAL%REFERENCES")
1320 :
1321 11087 : CALL timestop(globenv%handle) ! corresponding the "CP2K" in cp2k_init
1322 :
1323 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%TIMINGS", &
1324 11087 : extension=".Log")
1325 11087 : r_timings = section_get_rval(root_section, "GLOBAL%TIMINGS%THRESHOLD")
1326 11087 : sort_by_self_time = section_get_lval(root_section, "GLOBAL%TIMINGS%SORT_BY_SELF_TIME")
1327 11087 : report_maxloc = section_get_lval(root_section, "GLOBAL%TIMINGS%REPORT_MAXLOC")
1328 11087 : IF (m_energy() /= 0.0_dp) THEN
1329 0 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_energy, report_maxloc, para_env)
1330 : END IF
1331 11087 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_time, report_maxloc, para_env)
1332 :
1333 : ! Write the callgraph, if desired by user
1334 11087 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH", i_val=cg_mode)
1335 11087 : IF (cg_mode /= CALLGRAPH_NONE) THEN
1336 2 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH_FILE_NAME", c_val=cg_filename)
1337 2 : IF (LEN_TRIM(cg_filename) == 0) cg_filename = TRIM(logger%iter_info%project_name)
1338 2 : IF (cg_mode == CALLGRAPH_ALL) THEN
1339 : !incorporate mpi-rank into filename
1340 0 : cg_filename = TRIM(cg_filename)//"_"//TRIM(ADJUSTL(cp_to_string(para_env%mepos)))
1341 : END IF
1342 2 : IF (iw > 0) THEN
1343 1 : WRITE (UNIT=iw, FMT="(T2,3X,A)") "Writing callgraph to: "//TRIM(cg_filename)//".callgraph"
1344 1 : WRITE (UNIT=iw, FMT="()")
1345 1 : WRITE (UNIT=iw, FMT="(T2,A)") "-------------------------------------------------------------------------------"
1346 : END IF
1347 2 : IF (cg_mode == CALLGRAPH_ALL .OR. para_env%is_source()) THEN
1348 1 : CALL timings_report_callgraph(TRIM(cg_filename)//".callgraph")
1349 : END IF
1350 : END IF
1351 :
1352 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1353 11087 : "GLOBAL%TIMINGS")
1354 :
1355 11087 : CALL rm_mp_perf_env()
1356 11087 : CALL rm_timer_env()
1357 :
1358 11087 : IF (para_env%is_source()) THEN
1359 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1360 5649 : extension=".log")
1361 :
1362 : ! Deleting (if existing) the external EXIT files
1363 5649 : delete_it = .FALSE.
1364 5649 : INQUIRE (FILE="EXIT", EXIST=delete_it)
1365 5649 : IF (delete_it) THEN
1366 0 : CALL open_file(file_name="EXIT", unit_number=unit_exit)
1367 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1368 : END IF
1369 :
1370 5649 : delete_it = .FALSE.
1371 5649 : INQUIRE (FILE=TRIM(logger%iter_info%project_name)//".EXIT", EXIST=delete_it)
1372 5649 : IF (delete_it) THEN
1373 0 : CALL open_file(file_name=TRIM(logger%iter_info%project_name)//".EXIT", unit_number=unit_exit)
1374 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1375 : END IF
1376 :
1377 : ! Print OpenMP issue counter and number of warnings for this workload
1378 5649 : IF (iw > 0) THEN
1379 5649 : IF (0 <= m_omp_trace_issues()) THEN
1380 0 : WRITE (iw, "(T2,A,I0)") "The number of traced issues for OpenMP : ", m_omp_trace_issues()
1381 : END IF
1382 5649 : WRITE (iw, "(T2,A,I0)") "The number of warnings for this run is : ", warning_counter
1383 5649 : WRITE (iw, *) ""
1384 5649 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1385 : END IF
1386 :
1387 : ! Update the runtime environment variables
1388 5649 : CALL get_runtime_info()
1389 :
1390 : ! Just a choice, do not print the CP2K footer if there is a failure
1391 5911 : CALL cp2k_footer(iw, wdir)
1392 5649 : IF (iw > 0) FLUSH (iw) ! ignore &GLOBAL / FLUSH_SHOULD_FLUSH
1393 :
1394 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1395 5649 : "GLOBAL%PROGRAM_RUN_INFO")
1396 : END IF
1397 :
1398 : ! Release message passing environment
1399 11087 : CALL cp_rm_default_logger()
1400 :
1401 11087 : END SUBROUTINE cp2k_finalize
1402 :
1403 : END MODULE environment
|
