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_cfm_elpa, ONLY: check_elpa_c_kernel_correctness
26 : USE cp_error_handling, ONLY: warning_counter
27 : USE cp_files, ONLY: close_file,&
28 : get_data_dir,&
29 : open_file
30 : USE cp_fm_cholesky, ONLY: FM_CHOLESKY_TYPE_DLAF,&
31 : FM_CHOLESKY_TYPE_SCALAPACK,&
32 : cholesky_type,&
33 : dlaf_cholesky_n_min
34 : USE cp_fm_diag, ONLY: &
35 : FM_DIAG_TYPE_CUSOLVER, FM_DIAG_TYPE_DLAF, FM_DIAG_TYPE_ELPA, FM_DIAG_TYPE_SCALAPACK, &
36 : cusolver_n_min, diag_finalize, diag_init, diag_lib_explicit, diag_type, &
37 : eps_check_diag_default
38 : USE cp_fm_diag_utils, ONLY: cp_fm_redistribute_init
39 : USE cp_fm_struct, ONLY: cp_fm_struct_config
40 : USE cp_fm_types, ONLY: cp_fm_get_mm_type,&
41 : cp_fm_setup
42 : USE cp_log_handling, ONLY: &
43 : cp_add_default_logger, cp_get_default_logger, cp_logger_create, &
44 : cp_logger_get_default_unit_nr, cp_logger_release, cp_logger_set, cp_logger_type, &
45 : cp_rm_default_logger, cp_to_string
46 : USE cp_output_handling, ONLY: cp_mpi_io_set,&
47 : cp_print_key_finished_output,&
48 : cp_print_key_unit_nr,&
49 : debug_print_level,&
50 : high_print_level,&
51 : low_print_level,&
52 : medium_print_level,&
53 : silent_print_level
54 : USE fft_tools, ONLY: FWFFT,&
55 : fft3d,&
56 : finalize_fft,&
57 : init_fft
58 : USE force_env_types, ONLY: multiple_fe_list
59 : USE gamma, ONLY: deallocate_md_ftable
60 : USE global_types, ONLY: global_environment_type
61 : USE grid_api, ONLY: GRID_BACKEND_AUTO,&
62 : GRID_BACKEND_CPU,&
63 : GRID_BACKEND_DGEMM,&
64 : GRID_BACKEND_GPU,&
65 : GRID_BACKEND_REF
66 : USE header, ONLY: cp2k_footer,&
67 : cp2k_header
68 : USE input_constants, ONLY: &
69 : callgraph_all, callgraph_none, do_cosma, do_cp2k, do_dgemm_blas, do_dgemm_spla, do_eip, &
70 : do_farming, do_fft_fftw3, do_fft_sg, do_fist, do_qs, do_scalapack, do_sirius, do_test, &
71 : energy_run, mol_dyn_run, none_run
72 : USE input_cp2k_global, ONLY: create_global_section
73 : USE input_enumeration_types, ONLY: enum_i2c,&
74 : enumeration_type
75 : USE input_keyword_types, ONLY: keyword_get,&
76 : keyword_type
77 : USE input_section_types, ONLY: &
78 : section_get_ival, section_get_keyword, section_get_lval, section_get_rval, &
79 : section_release, section_type, section_vals_get, section_vals_get_subs_vals, &
80 : section_vals_get_subs_vals3, section_vals_type, section_vals_val_get, section_vals_val_set
81 : USE integral_library_types, ONLY: integral_library_init
82 : USE kinds, ONLY: default_path_length,&
83 : default_string_length,&
84 : dp,&
85 : int_8,&
86 : print_kind_info
87 : USE local_gemm_api, ONLY: local_gemm_set_library
88 : USE machine, ONLY: &
89 : flush_should_flush, m_cpuid, m_cpuid_name, m_cpuid_static, m_cpuid_vlen, m_cpuinfo, &
90 : m_energy, m_memory_details, m_omp_get_stacksize, m_omp_trace_issues, m_procrun
91 : USE message_passing, ONLY: mp_collect_timings,&
92 : mp_para_env_type
93 : USE mp_perf_env, ONLY: add_mp_perf_env,&
94 : describe_mp_perf_env,&
95 : rm_mp_perf_env
96 : USE orbital_pointers, ONLY: deallocate_orbital_pointers,&
97 : init_orbital_pointers
98 : USE orbital_transformation_matrices, ONLY: deallocate_spherical_harmonics,&
99 : init_spherical_harmonics
100 : USE parallel_rng_types, ONLY: GAUSSIAN,&
101 : check_rng,&
102 : rng_stream_type,&
103 : write_rng_matrices
104 : USE physcon, ONLY: write_physcon
105 : USE reference_manager, ONLY: collect_citations_from_ranks,&
106 : print_cited_references
107 : USE string_utilities, ONLY: ascii_to_string,&
108 : integer_to_string,&
109 : string_to_ascii
110 : USE timings, ONLY: add_timer_env,&
111 : global_timings_level,&
112 : rm_timer_env,&
113 : root_cp2k_name,&
114 : timings_setup_tracing
115 : USE timings_report, ONLY: cost_type_energy,&
116 : cost_type_time,&
117 : timings_report_callgraph,&
118 : timings_report_print
119 : USE voronoi_interface, ONLY: finalize_libvori
120 : USE xc_libxc, ONLY: libxc_release_workers
121 :
122 : !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
123 : #include "./base/base_uses.f90"
124 :
125 : IMPLICIT NONE
126 :
127 : PRIVATE
128 :
129 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'environment'
130 :
131 : ! Public subroutines
132 :
133 : PUBLIC :: cp2k_finalize, cp2k_init, cp2k_read, cp2k_setup, cp2k_get_walltime
134 :
135 : CONTAINS
136 :
137 : ! **************************************************************************************************
138 : !> \brief Initializes a CP2K run (setting of the global environment variables)
139 : !> \param para_env ...
140 : !> \param output_unit ...
141 : !> \param globenv ...
142 : !> \param input_file_name ...
143 : !> \param wdir ...
144 : !> \par History
145 : !> JGH (28.11.2001) : default for pp_library_path
146 : !> - print keys added (17.01.2002, MK)
147 : !> - merged with cp2k_input (30.10.2002,MK)
148 : !> \author JGH,MK
149 : ! **************************************************************************************************
150 11479 : SUBROUTINE cp2k_init(para_env, output_unit, globenv, input_file_name, wdir)
151 :
152 : TYPE(mp_para_env_type), POINTER :: para_env
153 : INTEGER :: output_unit
154 : TYPE(global_environment_type), POINTER :: globenv
155 : CHARACTER(LEN=*) :: input_file_name
156 : CHARACTER(LEN=*), OPTIONAL :: wdir
157 :
158 : CHARACTER(LEN=10*default_string_length) :: cp_flags
159 : INTEGER :: i, ilen, my_output_unit
160 : TYPE(cp_logger_type), POINTER :: logger
161 :
162 : ! create a timer_env
163 :
164 11479 : CALL add_timer_env()
165 :
166 : ! Message passing performance
167 11479 : CALL add_mp_perf_env()
168 :
169 : ! Init the default logger
170 11479 : IF (para_env%is_source()) THEN
171 5845 : my_output_unit = output_unit
172 : ELSE
173 5634 : my_output_unit = -1
174 : END IF
175 11479 : NULLIFY (logger)
176 : CALL cp_logger_create(logger, para_env=para_env, &
177 : default_global_unit_nr=output_unit, &
178 11479 : close_global_unit_on_dealloc=.FALSE.)
179 11479 : CALL cp_add_default_logger(logger)
180 11479 : CALL cp_logger_release(logger)
181 :
182 : ! Initialize timing
183 11479 : CALL timeset(root_cp2k_name, globenv%handle)
184 :
185 : ! Print header
186 12007 : CALL cp2k_header(my_output_unit, wdir)
187 :
188 11479 : IF (my_output_unit > 0) THEN
189 : WRITE (UNIT=my_output_unit, FMT="(/,T2,A,T31,A50)") &
190 5845 : "CP2K| version string: ", ADJUSTR(TRIM(cp2k_version))
191 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T41,A40)") &
192 5845 : "CP2K| source code revision number:", &
193 11690 : ADJUSTR(compile_revision)
194 5845 : cp_flags = cp2k_flags()
195 5845 : ilen = LEN_TRIM(cp_flags)
196 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
197 5845 : "CP2K| "//cp_flags(1:73)
198 5845 : IF (ilen > 73) THEN
199 29225 : DO i = 0, (ilen - 75)/61
200 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
201 29225 : "CP2K| "//TRIM(cp_flags(74 + i*61:MIN(74 + (i + 1)*61, ilen)))
202 : END DO
203 : END IF
204 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T41,A40)") &
205 5845 : "CP2K| is freely available from ", &
206 11690 : ADJUSTR(TRIM(cp2k_home))
207 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
208 5845 : "CP2K| Program compiled at", &
209 11690 : ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
210 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
211 5845 : "CP2K| Program compiled on", &
212 11690 : ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
213 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
214 5845 : "CP2K| Program compiled for", &
215 11690 : ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
216 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
217 5845 : "CP2K| Data directory path", &
218 11690 : ADJUSTR(TRIM(get_data_dir()))
219 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
220 5845 : "CP2K| Input file name", &
221 11690 : ADJUSTR(TRIM(input_file_name))
222 5845 : FLUSH (my_output_unit) ! ignore &GLOBAL / FLUSH_SHOULD_FLUSH
223 : END IF
224 :
225 : #if defined(__FAST_MATH__)
226 : CALL cp_warn(__LOCATION__, &
227 : "During compilation one of the following flags was active:"// &
228 : " `-ffast-math` (GCC)"// &
229 : " `-hfpN` (Cray, N > 0, default N=2)"// &
230 : " This can lead to wrong results and numerical instabilities"// &
231 : " and is therefore no longer supported.")
232 :
233 : #if !defined(__FORCE_USE_FAST_MATH)
234 : #error "-ffast-math (GCC) or -hfpN (N>0, Cray) can lead to wrong results and numerical instabilities and are therefore no longer supported"
235 : #endif
236 : #endif
237 :
238 : #if defined(NDEBUG)
239 : #error "Please do not build CP2K with NDEBUG. There is no performance advantage and asserts will save your neck."
240 : #endif
241 :
242 11479 : END SUBROUTINE cp2k_init
243 :
244 : ! **************************************************************************************************
245 : !> \brief echoes the list of host names and pids
246 : !> \param para_env ...
247 : !> \param output_unit ...
248 : ! **************************************************************************************************
249 2 : SUBROUTINE echo_all_hosts(para_env, output_unit)
250 : TYPE(mp_para_env_type), POINTER :: para_env
251 : INTEGER, INTENT(IN) :: output_unit
252 :
253 : CHARACTER(LEN=default_string_length) :: string
254 : INTEGER :: ipe
255 2 : INTEGER, ALLOCATABLE, DIMENSION(:) :: all_pid
256 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: all_host
257 :
258 : ! Print a list of all started processes
259 :
260 6 : ALLOCATE (all_pid(para_env%num_pe), SOURCE=0)
261 2 : all_pid(para_env%mepos + 1) = r_pid
262 :
263 2 : CALL para_env%sum(all_pid)
264 6 : ALLOCATE (all_host(30, para_env%num_pe), SOURCE=0)
265 :
266 2 : CALL string_to_ascii(r_host_name, all_host(:, para_env%mepos + 1))
267 2 : CALL para_env%sum(all_host)
268 2 : IF (output_unit > 0) THEN
269 1 : WRITE (UNIT=output_unit, FMT="(T2,A)") ""
270 3 : DO ipe = 1, para_env%num_pe
271 2 : CALL ascii_to_string(all_host(:, ipe), string)
272 : WRITE (UNIT=output_unit, FMT="(T2,A,T63,I8,T71,I10)") &
273 : TRIM(r_user_name)//"@"//TRIM(string)// &
274 3 : " has created rank and process ", ipe - 1, all_pid(ipe)
275 : END DO
276 : END IF
277 :
278 2 : DEALLOCATE (all_pid)
279 2 : DEALLOCATE (all_host)
280 :
281 2 : END SUBROUTINE echo_all_hosts
282 :
283 : ! **************************************************************************************************
284 : !> \brief echoes the list the number of process per host
285 : !> \param para_env ...
286 : !> \param output_unit ...
287 : !> \param node_count Count number of distributed systems (nodes)
288 : ! **************************************************************************************************
289 11479 : SUBROUTINE echo_all_process_host(para_env, output_unit, node_count)
290 : TYPE(mp_para_env_type), POINTER :: para_env
291 : INTEGER, INTENT(IN) :: output_unit
292 : INTEGER, INTENT(OUT), OPTIONAL :: node_count
293 :
294 : CHARACTER(LEN=default_string_length) :: string, string_sec
295 : INTEGER :: ipe, jpe, nr_dist, nr_occu
296 11479 : INTEGER, ALLOCATABLE, DIMENSION(:) :: all_pid
297 11479 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: all_host
298 :
299 34437 : ALLOCATE (all_host(30, para_env%num_pe), SOURCE=0)
300 34437 : ALLOCATE (all_pid(para_env%num_pe), SOURCE=0)
301 :
302 11479 : IF (m_procrun(r_pid) == 1) THEN
303 11479 : CALL string_to_ascii(r_host_name, all_host(:, para_env%mepos + 1))
304 11479 : CALL para_env%sum(all_host)
305 : END IF
306 :
307 11479 : nr_dist = 0
308 11479 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(T2,A)") ""
309 34226 : DO ipe = 1, para_env%num_pe
310 22747 : nr_occu = 0
311 34226 : IF (all_pid(ipe) /= -1) THEN
312 11479 : CALL ascii_to_string(all_host(:, ipe), string)
313 34226 : DO jpe = 1, para_env%num_pe
314 22747 : CALL ascii_to_string(all_host(:, jpe), string_sec)
315 34226 : IF (string == string_sec) THEN
316 22747 : nr_occu = nr_occu + 1
317 22747 : all_pid(jpe) = -1
318 : END IF
319 : END DO
320 11479 : IF (output_unit > 0) THEN
321 : WRITE (UNIT=output_unit, FMT="(T2,A,T63,I8,A)") &
322 : TRIM(r_user_name)//"@"//TRIM(string)// &
323 1 : " is running ", nr_occu, " processes"
324 : END IF
325 11479 : nr_dist = nr_dist + 1
326 : END IF
327 : END DO
328 :
329 11479 : DEALLOCATE (all_pid)
330 11479 : DEALLOCATE (all_host)
331 :
332 11479 : CPASSERT(0 < nr_dist)
333 11479 : IF (PRESENT(node_count)) node_count = nr_dist
334 :
335 11479 : END SUBROUTINE echo_all_process_host
336 :
337 : ! **************************************************************************************************
338 : !> \brief read part of cp2k_init
339 : !> \param root_section ...
340 : !> \param para_env ...
341 : !> \param globenv the globenv
342 : !> \author fawzi
343 : !> \note
344 : !> The following routines need to be synchronized wrt. adding/removing
345 : !> of the default environments (logging, performance,error):
346 : !> environment:cp2k_init, environment:cp2k_finalize,
347 : !> f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults,
348 : !> f77_interface:create_force_env, f77_interface:destroy_force_env
349 : ! **************************************************************************************************
350 11479 : SUBROUTINE cp2k_read(root_section, para_env, globenv)
351 :
352 : TYPE(section_vals_type), POINTER :: root_section
353 : TYPE(mp_para_env_type), POINTER :: para_env
354 : TYPE(global_environment_type), POINTER :: globenv
355 :
356 : CHARACTER(LEN=3*default_string_length) :: message
357 : CHARACTER(LEN=default_string_length) :: c_val
358 : INTEGER :: i, iw
359 : TYPE(cp_logger_type), POINTER :: logger
360 :
361 : ! Read the input/output section
362 :
363 11479 : logger => cp_get_default_logger()
364 :
365 : ! try to use better names for the local log if it is not too late
366 : CALL section_vals_val_get(root_section, "GLOBAL%OUTPUT_FILE_NAME", &
367 11479 : c_val=c_val)
368 11479 : IF (c_val /= "") THEN
369 : CALL cp_logger_set(logger, &
370 148 : local_filename=TRIM(c_val)//"_localLog")
371 : END IF
372 :
373 : ! Process project name
374 11479 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
375 11479 : IF (INDEX(c_val(:LEN_TRIM(c_val)), " ") > 0) THEN
376 : message = "Project name <"//TRIM(c_val)// &
377 2 : "> contains spaces which will be replaced with underscores"
378 2 : CPWARN(TRIM(message))
379 24 : DO i = 1, LEN_TRIM(c_val)
380 : ! Replace space with underscore
381 24 : IF (c_val(i:i) == " ") c_val(i:i) = "_"
382 : END DO
383 2 : CALL section_vals_val_set(root_section, "GLOBAL%PROJECT", c_val=TRIM(c_val))
384 : END IF
385 11479 : IF (c_val /= "") THEN
386 11479 : CALL cp_logger_set(logger, local_filename=TRIM(c_val)//"_localLog")
387 : END IF
388 11479 : logger%iter_info%project_name = c_val
389 :
390 11479 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", i_val=logger%iter_info%print_level)
391 :
392 : ! Read the CP2K section
393 11479 : CALL read_cp2k_section(root_section, para_env, globenv)
394 :
395 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/BASIC_DATA_TYPES", &
396 11479 : extension=".Log")
397 11479 : IF (iw > 0) CALL print_kind_info(iw)
398 : CALL cp_print_key_finished_output(iw, logger, root_section, &
399 11479 : "GLOBAL%PRINT/BASIC_DATA_TYPES")
400 :
401 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/PHYSCON", &
402 11479 : extension=".Log")
403 11479 : IF (iw > 0) CALL write_physcon(iw)
404 : CALL cp_print_key_finished_output(iw, logger, root_section, &
405 11479 : "GLOBAL%PRINT/PHYSCON")
406 :
407 11479 : END SUBROUTINE cp2k_read
408 :
409 : ! **************************************************************************************************
410 : !> \brief globenv initializations that need the input and error
411 : !> \param root_section ...
412 : !> \param para_env ...
413 : !> \param globenv the global environment to initialize
414 : !> \author fawzi
415 : !> \note
416 : !> if possible do the initializations here as the environment
417 : !> (error,...) is setup, instead of cp2k_init
418 : ! **************************************************************************************************
419 22958 : SUBROUTINE cp2k_setup(root_section, para_env, globenv)
420 :
421 : TYPE(section_vals_type), POINTER :: root_section
422 : TYPE(mp_para_env_type), POINTER :: para_env
423 : TYPE(global_environment_type), POINTER :: globenv
424 :
425 : INTEGER :: iw, maxl
426 11479 : INTEGER, DIMENSION(:), POINTER :: seed_vals
427 : REAL(KIND=dp), DIMENSION(3, 2) :: initial_seed
428 : TYPE(cp_logger_type), POINTER :: logger
429 :
430 11479 : NULLIFY (logger)
431 22958 : logger => cp_get_default_logger()
432 :
433 : ! Initialize the parallel random number generator
434 :
435 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/RNG_MATRICES", &
436 11479 : extension=".Log")
437 11479 : IF (iw > 0) THEN
438 1 : CALL write_rng_matrices(iw)
439 : END IF
440 :
441 : CALL cp_print_key_finished_output(iw, logger, root_section, &
442 11479 : "GLOBAL%PRINT/RNG_MATRICES")
443 :
444 : ! Initialize a global normally Gaussian distributed (pseudo)random number stream
445 :
446 11479 : CALL section_vals_val_get(root_section, "GLOBAL%SEED", i_vals=seed_vals)
447 11479 : IF (SIZE(seed_vals) == 1) THEN
448 103311 : initial_seed(:, :) = REAL(seed_vals(1), KIND=dp)
449 0 : ELSE IF (SIZE(seed_vals) == 6) THEN
450 0 : initial_seed(1:3, 1:2) = RESHAPE(REAL(seed_vals(:), KIND=dp), [3, 2])
451 : ELSE
452 0 : CPABORT("Supply exactly 1 or 6 arguments for SEED in &GLOBAL only!")
453 : END IF
454 :
455 : globenv%gaussian_rng_stream = rng_stream_type( &
456 : name="Global Gaussian random numbers", &
457 : distribution_type=GAUSSIAN, &
458 : seed=initial_seed, &
459 11479 : extended_precision=.TRUE.)
460 :
461 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/RNG_CHECK", &
462 11479 : extension=".Log")
463 11479 : IF (iw > 0) THEN
464 1 : CALL check_rng(iw, para_env%is_source())
465 : END IF
466 :
467 : CALL cp_print_key_finished_output(iw, logger, root_section, &
468 11479 : "GLOBAL%PRINT/RNG_CHECK")
469 :
470 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG", &
471 11479 : extension=".Log")
472 11479 : IF (iw > 0) THEN
473 1 : CALL globenv%gaussian_rng_stream%write(iw, write_all=.TRUE.)
474 : END IF
475 :
476 : CALL cp_print_key_finished_output(iw, logger, root_section, &
477 11479 : "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG")
478 :
479 11479 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT%SPHERICAL_HARMONICS", i_val=maxl)
480 11479 : IF (maxl >= 0) THEN
481 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT", &
482 2 : extension=".Log")
483 2 : CALL init_orbital_pointers(maxl)
484 2 : CALL init_spherical_harmonics(maxl, iw)
485 2 : CALL deallocate_spherical_harmonics()
486 2 : CALL deallocate_orbital_pointers()
487 : CALL cp_print_key_finished_output(iw, logger, root_section, &
488 2 : "GLOBAL%PRINT")
489 : END IF
490 :
491 11479 : END SUBROUTINE cp2k_setup
492 :
493 : ! **************************************************************************************************
494 : !> \brief read the global section of new input
495 : !> \param root_section ...
496 : !> \param para_env ...
497 : !> \param globenv ...
498 : !> \par History
499 : !> 06-2005 [created]
500 : !> \author MI
501 : !> \note
502 : !> Should not be required anymore once everything is converted
503 : !> to get information directly from the input structure
504 : ! **************************************************************************************************
505 172185 : SUBROUTINE read_global_section(root_section, para_env, globenv)
506 :
507 : TYPE(section_vals_type), POINTER :: root_section
508 : TYPE(mp_para_env_type), POINTER :: para_env
509 : TYPE(global_environment_type), POINTER :: globenv
510 :
511 : CHARACTER(LEN=6), PARAMETER :: start_section_label = "GLOBAL"
512 :
513 : CHARACTER(LEN=13) :: omp_stacksize, tracing_string
514 : CHARACTER(LEN=6) :: print_level_string
515 : CHARACTER(LEN=default_path_length) :: basis_set_file_name, coord_file_name, &
516 : mm_potential_file_name, &
517 : potential_file_name
518 : CHARACTER(LEN=default_string_length) :: env_num, model_name, project_name
519 : CHARACTER(LEN=default_string_length), &
520 11479 : DIMENSION(:), POINTER :: trace_routines
521 : INTEGER :: cpuid, cpuid_static, i_cholesky, i_dgemm, i_diag, i_fft, i_grid_backend, &
522 : iforce_eval, method_name_id, n_rep_val, nforce_eval, node_count, num_threads, &
523 : output_unit, print_level, trace_max, unit_nr
524 : INTEGER(kind=int_8) :: Buffers, Buffers_avr, Buffers_max, Buffers_min, Cached, Cached_avr, &
525 : Cached_max, Cached_min, MemFree, MemFree_avr, MemFree_max, MemFree_min, MemLikelyFree, &
526 : MemLikelyFree_avr, MemLikelyFree_max, MemLikelyFree_min, MemTotal, MemTotal_avr, &
527 : MemTotal_max, MemTotal_min, Slab, Slab_avr, Slab_max, Slab_min, SReclaimable, &
528 : SReclaimable_avr, SReclaimable_max, SReclaimable_min
529 11479 : INTEGER, DIMENSION(:), POINTER :: i_force_eval
530 : LOGICAL :: ata, do_echo_all_hosts, explicit, flag, &
531 : report_maxloc, trace, trace_master
532 : TYPE(cp_logger_type), POINTER :: logger
533 : TYPE(enumeration_type), POINTER :: enum1, enum2
534 : TYPE(keyword_type), POINTER :: keyword
535 : TYPE(section_type), POINTER :: section
536 : TYPE(section_vals_type), POINTER :: dft_section, force_env_sections, &
537 : global_section, qmmm_section, &
538 : subsys_section
539 :
540 11479 : NULLIFY (dft_section, global_section, i_force_eval)
541 :
542 22958 : logger => cp_get_default_logger()
543 11479 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
544 11479 : CALL section_vals_val_get(global_section, "BLACS_GRID", i_val=globenv%blacs_grid_layout)
545 11479 : CALL section_vals_val_get(global_section, "BLACS_REPEATABLE", l_val=globenv%blacs_repeatable)
546 11479 : CALL section_vals_val_get(global_section, "PREFERRED_DIAG_LIBRARY", i_val=i_diag)
547 : CALL section_vals_val_get(global_section, "DIRECT_GENERALIZED_DIAGONALIZATION", &
548 11479 : l_val=globenv%direct_generalized_diagonalization)
549 11479 : CALL section_vals_val_get(global_section, "PREFERRED_CHOLESKY_LIBRARY", i_val=i_cholesky)
550 11479 : CALL section_vals_val_get(global_section, "PREFERRED_DGEMM_LIBRARY", i_val=i_dgemm)
551 11479 : CALL section_vals_val_get(global_section, "EPS_CHECK_DIAG", r_val=globenv%eps_check_diag)
552 11479 : CALL section_vals_val_get(global_section, "ENABLE_MPI_IO", l_val=flag)
553 11479 : CALL cp_mpi_io_set(flag)
554 11479 : CALL section_vals_val_get(global_section, "ELPA_KERNEL", i_val=globenv%k_elpa)
555 11479 : CALL section_vals_val_get(global_section, "ELPA_COMPLEX_KERNEL", i_val=globenv%k_elpa_c)
556 11479 : CALL section_vals_val_get(global_section, "ELPA_NEIGVEC_MIN", i_val=globenv%elpa_neigvec_min)
557 11479 : CALL section_vals_val_get(global_section, "ELPA_QR", l_val=globenv%elpa_qr)
558 11479 : CALL section_vals_val_get(global_section, "ELPA_ONE_STAGE", l_val=globenv%elpa_one_stage)
559 11479 : CALL section_vals_val_get(global_section, "ELPA_PRINT", l_val=globenv%elpa_print)
560 11479 : CALL section_vals_val_get(global_section, "DLAF_NEIGVEC_MIN", i_val=globenv%dlaf_neigvec_min)
561 11479 : CALL section_vals_val_get(global_section, "DLAF_CHOLESKY_N_MIN", i_val=globenv%dlaf_cholesky_n_min)
562 11479 : CALL section_vals_val_get(global_section, "PREFERRED_FFT_LIBRARY", i_val=i_fft)
563 11479 : CALL section_vals_val_get(global_section, "PRINT_LEVEL", i_val=print_level)
564 11479 : CALL section_vals_val_get(global_section, "PROGRAM_NAME", i_val=globenv%prog_name_id)
565 11479 : CALL section_vals_val_get(global_section, "FFT_POOL_SCRATCH_LIMIT", i_val=globenv%fft_pool_scratch_limit)
566 11479 : CALL section_vals_val_get(global_section, "FFTW_PLAN_TYPE", i_val=globenv%fftw_plan_type)
567 11479 : CALL section_vals_val_get(global_section, "PROJECT_NAME", c_val=project_name)
568 11479 : CALL section_vals_val_get(global_section, "FFTW_WISDOM_FILE_NAME", c_val=globenv%fftw_wisdom_file_name)
569 11479 : CALL section_vals_val_get(global_section, "RUN_TYPE", i_val=globenv%run_type_id)
570 : CALL cp2k_get_walltime(section=global_section, keyword_name="WALLTIME", &
571 11479 : walltime=globenv%cp2k_target_time)
572 11479 : CALL section_vals_val_get(global_section, "TRACE", l_val=trace)
573 11479 : CALL section_vals_val_get(global_section, "TRACE_MASTER", l_val=trace_MASTER)
574 11479 : CALL section_vals_val_get(global_section, "TRACE_MAX", i_val=trace_max)
575 11479 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", explicit=explicit)
576 11479 : IF (explicit) THEN
577 0 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", c_vals=trace_routines)
578 : ELSE
579 11479 : NULLIFY (trace_routines)
580 : END IF
581 11479 : CALL section_vals_val_get(global_section, "FLUSH_SHOULD_FLUSH", l_val=flush_should_flush)
582 11479 : CALL section_vals_val_get(global_section, "ECHO_ALL_HOSTS", l_val=do_echo_all_hosts)
583 11479 : report_maxloc = section_get_lval(global_section, "TIMINGS%REPORT_MAXLOC")
584 11479 : global_timings_level = section_get_ival(global_section, "TIMINGS%TIMINGS_LEVEL")
585 11479 : do_echo_all_hosts = do_echo_all_hosts .OR. report_maxloc
586 11479 : force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
587 11479 : CALL section_vals_get(force_env_sections, n_repetition=nforce_eval)
588 : output_unit = cp_print_key_unit_nr(logger, global_section, "PROGRAM_RUN_INFO", &
589 11479 : extension=".log")
590 :
591 11479 : CALL fm_setup(global_section)
592 11479 : CALL fm_diag_rules_setup(global_section)
593 11479 : CALL dgemm_setup(global_section)
594 :
595 11479 : IF (trace .AND. (.NOT. trace_master .OR. para_env%mepos == 0)) THEN
596 0 : unit_nr = -1
597 0 : IF (logger%para_env%is_source() .OR. .NOT. trace_master) THEN
598 0 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
599 : END IF
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 11479 : CALL section_vals_val_get(global_section, "TIMINGS%TIME_MPI", l_val=mp_collect_timings)
609 :
610 204 : SELECT CASE (i_diag)
611 : CASE (FM_DIAG_TYPE_SCALAPACK)
612 204 : globenv%diag_library = "ScaLAPACK"
613 : CASE (FM_DIAG_TYPE_ELPA)
614 11275 : globenv%diag_library = "ELPA"
615 11275 : 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 11479 : CPABORT("Unknown diagonalization library specified")
623 : END SELECT
624 :
625 11479 : SELECT CASE (i_cholesky)
626 : CASE (FM_CHOLESKY_TYPE_SCALAPACK)
627 11479 : globenv%cholesky_library = "ScaLAPACK"
628 11479 : 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 11479 : 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 11469 : globenv%default_fft_library = "FFTW3"
643 11469 : CALL cite_reference(Frigo2005)
644 : CASE DEFAULT
645 11479 : 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 11479 : globenv%default_dgemm_library = "BLAS"
653 : CASE DEFAULT
654 11479 : CPABORT("Unknown DGEMM library specified")
655 : END SELECT
656 :
657 11479 : 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 11479 : 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 11479 : IF (globenv%prog_name_id == do_test .AND. globenv%run_type_id /= none_run) THEN
687 0 : CPABORT("TEST program supports only NONE as run type")
688 : END IF
689 :
690 11479 : CALL m_memory_details(MemTotal, MemFree, Buffers, Cached, Slab, SReclaimable, MemLikelyFree)
691 11479 : MemTotal_avr = MemTotal
692 11479 : MemFree_avr = MemFree
693 11479 : Buffers_avr = Buffers
694 11479 : Cached_avr = Cached
695 11479 : Slab_avr = Slab
696 11479 : SReclaimable_avr = SReclaimable
697 11479 : MemLikelyFree_avr = MemLikelyFree
698 11479 : CALL para_env%sum(MemTotal_avr); MemTotal_avr = MemTotal_avr/para_env%num_pe/1024
699 11479 : CALL para_env%sum(MemFree_avr); MemFree_avr = MemFree_avr/para_env%num_pe/1024
700 11479 : CALL para_env%sum(Buffers_avr); Buffers_avr = Buffers_avr/para_env%num_pe/1024
701 11479 : CALL para_env%sum(Cached_avr); Cached_avr = Cached_avr/para_env%num_pe/1024
702 11479 : CALL para_env%sum(Slab_avr); Slab_avr = Slab_avr/para_env%num_pe/1024
703 11479 : CALL para_env%sum(SReclaimable_avr); SReclaimable_avr = SReclaimable_avr/para_env%num_pe/1024
704 11479 : CALL para_env%sum(MemLikelyFree_avr); MemLikelyFree_avr = MemLikelyFree_avr/para_env%num_pe/1024
705 :
706 11479 : MemTotal_min = -MemTotal
707 11479 : MemFree_min = -MemFree
708 11479 : Buffers_min = -Buffers
709 11479 : Cached_min = -Cached
710 11479 : Slab_min = -Slab
711 11479 : SReclaimable_min = -SReclaimable
712 11479 : MemLikelyFree_min = -MemLikelyFree
713 11479 : CALL para_env%max(MemTotal_min); MemTotal_min = -MemTotal_min/1024
714 11479 : CALL para_env%max(MemFree_min); MemFree_min = -MemFree_min/1024
715 11479 : CALL para_env%max(Buffers_min); Buffers_min = -Buffers_min/1024
716 11479 : CALL para_env%max(Cached_min); Cached_min = -Cached_min/1024
717 11479 : CALL para_env%max(Slab_min); Slab_min = -Slab_min/1024
718 11479 : CALL para_env%max(SReclaimable_min); SReclaimable_min = -SReclaimable_min/1024
719 11479 : CALL para_env%max(MemLikelyFree_min); MemLikelyFree_min = -MemLikelyFree_min/1024
720 :
721 11479 : MemTotal_max = MemTotal
722 11479 : MemFree_max = MemFree
723 11479 : Buffers_max = Buffers
724 11479 : Cached_max = Cached
725 11479 : Slab_max = Slab
726 11479 : SReclaimable_max = SReclaimable
727 11479 : MemLikelyFree_max = MemLikelyFree
728 11479 : CALL para_env%max(MemTotal_max); MemTotal_max = MemTotal_max/1024
729 11479 : CALL para_env%max(MemFree_max); MemFree_max = MemFree_max/1024
730 11479 : CALL para_env%max(Buffers_max); Buffers_max = Buffers_max/1024
731 11479 : CALL para_env%max(Cached_max); Cached_max = Cached_max/1024
732 11479 : CALL para_env%max(Slab_max); Slab_max = Slab_max/1024
733 11479 : CALL para_env%max(SReclaimable_max); SReclaimable_max = SReclaimable_max/1024
734 11479 : CALL para_env%max(MemLikelyFree_max); MemLikelyFree_max = MemLikelyFree_max/1024
735 :
736 11479 : MemTotal = MemTotal/1024
737 11479 : MemFree = MemFree/1024
738 11479 : Buffers = Buffers/1024
739 11479 : Cached = Cached/1024
740 11479 : Slab = Slab/1024
741 11479 : SReclaimable = SReclaimable/1024
742 11479 : MemLikelyFree = MemLikelyFree/1024
743 :
744 11479 : node_count = 1
745 : ! Print a list of all started processes
746 11479 : IF (do_echo_all_hosts) THEN
747 2 : CALL echo_all_hosts(para_env, output_unit)
748 :
749 : ! Print the number of processes per host
750 2 : CALL echo_all_process_host(para_env, output_unit, node_count)
751 : ELSE ! no echo
752 11477 : CALL echo_all_process_host(para_env, 0, node_count)
753 : END IF
754 :
755 11479 : num_threads = 1
756 11479 : !$ num_threads = omp_get_max_threads()
757 11479 : IF (output_unit > 0) THEN
758 5845 : WRITE (UNIT=output_unit, FMT=*)
759 5845 : CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
760 11637 : DO iforce_eval = 1, nforce_eval
761 : dft_section => section_vals_get_subs_vals3(force_env_sections, "DFT", &
762 5792 : i_rep_section=i_force_eval(iforce_eval))
763 : qmmm_section => section_vals_get_subs_vals3(force_env_sections, "QMMM", &
764 5792 : i_rep_section=i_force_eval(iforce_eval))
765 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
766 5792 : c_val=basis_set_file_name)
767 : CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
768 5792 : c_val=potential_file_name)
769 :
770 : CALL section_vals_val_get(qmmm_section, "MM_POTENTIAL_FILE_NAME", &
771 5792 : c_val=mm_potential_file_name)
772 : ! SUBSYS - If any
773 : subsys_section => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", &
774 5792 : i_rep_section=i_force_eval(iforce_eval))
775 5792 : CALL section_vals_get(subsys_section, explicit=explicit)
776 5792 : coord_file_name = "__STD_INPUT__"
777 5792 : IF (explicit) THEN
778 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
779 5677 : n_rep_val=n_rep_val)
780 5677 : IF (n_rep_val == 1) THEN
781 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
782 971 : c_val=coord_file_name)
783 : END IF
784 : END IF
785 5792 : CALL integer_to_string(i_force_eval(iforce_eval), env_num)
786 :
787 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A)") &
788 5792 : start_section_label//"| Force Environment number", &
789 5792 : ADJUSTR(env_num(:40)), &
790 5792 : start_section_label//"| Basis set file name", &
791 5792 : ADJUSTR(basis_set_file_name(:40)), &
792 5792 : start_section_label//"| Potential file name", &
793 5792 : ADJUSTR(potential_file_name(:40)), &
794 5792 : start_section_label//"| MM Potential file name", &
795 5792 : ADJUSTR(mm_potential_file_name(:40)), &
796 5792 : start_section_label//"| Coordinate file name", &
797 23221 : ADJUSTR(coord_file_name(:40))
798 : END DO
799 5845 : DEALLOCATE (i_force_eval)
800 :
801 5845 : NULLIFY (enum1, enum2, keyword, section)
802 5845 : CALL create_global_section(section)
803 5845 : keyword => section_get_keyword(section, "PROGRAM_NAME")
804 5845 : CALL keyword_get(keyword, enum=enum1)
805 5845 : keyword => section_get_keyword(section, "RUN_TYPE")
806 5845 : CALL keyword_get(keyword, enum=enum2)
807 :
808 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A40)") &
809 5845 : start_section_label//"| Method name", &
810 5845 : ADJUSTR(TRIM(enum_i2c(enum1, globenv%prog_name_id))), &
811 5845 : start_section_label//"| Project name", &
812 5845 : ADJUSTR(project_name(:40)), &
813 5845 : start_section_label//"| Run type", &
814 5845 : ADJUSTR(TRIM(enum_i2c(enum2, globenv%run_type_id))), &
815 5845 : start_section_label//"| FFT library", &
816 5845 : ADJUSTR(globenv%default_fft_library(:40)), &
817 5845 : start_section_label//"| Diagonalization library", &
818 5845 : ADJUSTR(globenv%diag_library(:40)), &
819 5845 : start_section_label//"| Cholesky decomposition library", &
820 5845 : ADJUSTR(globenv%cholesky_library(:40)), &
821 5845 : start_section_label//"| DGEMM library", &
822 11690 : ADJUSTR(globenv%default_dgemm_library(:40))
823 :
824 5845 : IF (globenv%diag_library == "ELPA") THEN
825 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
826 5742 : start_section_label//"| Minimum number of eigenvectors for ELPA usage", &
827 11484 : globenv%elpa_neigvec_min
828 : END IF
829 :
830 5845 : IF (globenv%diag_library == "DLAF") THEN
831 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
832 0 : start_section_label//"| Minimum number of eigenvectors for DLAF usage", &
833 0 : globenv%dlaf_neigvec_min
834 : END IF
835 :
836 5845 : IF (globenv%diag_library == "cuSOLVER" .OR. globenv%diag_library == "ScaLAPACK" .OR. &
837 : globenv%diag_library == "DLAF") THEN
838 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
839 103 : start_section_label//"| Direct generalized diagonalization requested", &
840 206 : globenv%direct_generalized_diagonalization
841 : END IF
842 :
843 5845 : IF (globenv%diag_library == "cuSOLVER") THEN
844 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
845 0 : start_section_label//"| Minimum matrix size for cuSOLVER diagonalization", &
846 0 : cusolver_n_min
847 : END IF
848 :
849 5845 : IF (globenv%cholesky_library == "DLAF") THEN
850 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
851 0 : start_section_label//"| Minimum matrix size for Cholesky decomposition with DLAF", &
852 0 : globenv%dlaf_cholesky_n_min
853 : END IF
854 :
855 : #if defined(__CHECK_DIAG)
856 : ! Perform default check if no threshold value has been specified explicitly
857 : IF (globenv%eps_check_diag < 0.0_dp) THEN
858 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
859 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
860 : eps_check_diag_default
861 : ELSE
862 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
863 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
864 : globenv%eps_check_diag
865 : END IF
866 : #else
867 5845 : IF (globenv%eps_check_diag < 0.0_dp) THEN
868 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,A)") &
869 5834 : start_section_label//"| Orthonormality check for eigenvectors", &
870 11668 : "DISABLED"
871 : ELSE
872 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
873 11 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
874 22 : globenv%eps_check_diag
875 : END IF
876 : #endif
877 5845 : CALL section_release(section)
878 :
879 0 : SELECT CASE (cp_fm_get_mm_type())
880 : CASE (do_scalapack)
881 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
882 0 : start_section_label//"| Matrix multiplication library", "ScaLAPACK"
883 : CASE (do_cosma)
884 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,A)") &
885 5845 : start_section_label//"| Matrix multiplication library", "COSMA"
886 : END SELECT
887 :
888 5845 : CALL section_vals_val_get(global_section, "ALLTOALL_SGL", l_val=ata)
889 : WRITE (UNIT=output_unit, FMT="(T2,A,T80,L1)") &
890 5845 : start_section_label//"| All-to-all communication in single precision", ata
891 :
892 148 : SELECT CASE (print_level)
893 : CASE (silent_print_level)
894 148 : print_level_string = "SILENT"
895 : CASE (low_print_level)
896 2888 : print_level_string = " LOW"
897 : CASE (medium_print_level)
898 2744 : print_level_string = "MEDIUM"
899 : CASE (high_print_level)
900 39 : print_level_string = " HIGH"
901 : CASE (debug_print_level)
902 26 : print_level_string = " DEBUG"
903 : CASE DEFAULT
904 5845 : CPABORT("Unknown print_level")
905 : END SELECT
906 :
907 5845 : CALL section_vals_val_get(global_section, "GRID%BACKEND", i_val=i_grid_backend)
908 5835 : SELECT CASE (i_grid_backend)
909 : CASE (GRID_BACKEND_AUTO)
910 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
911 5835 : start_section_label//"| Grid backend", "AUTO"
912 : CASE (GRID_BACKEND_CPU)
913 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
914 4 : start_section_label//"| Grid backend", "CPU"
915 : CASE (GRID_BACKEND_DGEMM)
916 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
917 4 : start_section_label//"| Grid backend", "DGEMM"
918 : CASE (GRID_BACKEND_GPU)
919 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
920 0 : start_section_label//"| Grid backend", "GPU"
921 : CASE (GRID_BACKEND_REF)
922 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
923 5845 : start_section_label//"| Grid backend", "REF"
924 : END SELECT
925 :
926 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
927 5845 : start_section_label//"| Global print level", print_level_string
928 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,L6)") &
929 5845 : start_section_label//"| MPI I/O enabled", flag
930 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
931 5845 : start_section_label//"| Total number of message passing processes", &
932 5845 : para_env%num_pe, &
933 5845 : start_section_label//"| Number of distributed systems (nodes)", &
934 5845 : node_count, &
935 5845 : start_section_label//"| Number of threads for this process", &
936 5845 : num_threads, &
937 11690 : start_section_label//"| This output is from process", para_env%mepos
938 :
939 5845 : CALL m_omp_get_stacksize(omp_stacksize)
940 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
941 5845 : start_section_label//"| OpenMP stack size per thread (OMP_STACKSIZE)", &
942 11690 : ADJUSTR(omp_stacksize)
943 :
944 5845 : IF (0 <= m_omp_trace_issues()) THEN ! only show in header if enabled
945 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
946 0 : start_section_label//"| OpenMP issue trace (CP2K_OMP_TRACE)", &
947 0 : "enabled"
948 : END IF
949 :
950 5845 : CALL m_cpuinfo(model_name)
951 : WRITE (UNIT=output_unit, FMT="(T2,A,T30,A51)") &
952 5845 : start_section_label//"| CPU model name", ADJUSTR(TRIM(model_name))
953 :
954 5845 : cpuid = m_cpuid()
955 5845 : cpuid_static = m_cpuid_static()
956 :
957 5845 : IF ((cpuid > 0) .OR. (cpuid_static > 0)) THEN
958 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
959 5845 : start_section_label//"| CPUID", cpuid
960 5845 : IF (cpuid /= cpuid_static) THEN
961 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
962 0 : start_section_label//"| Compiled for CPUID", cpuid_static
963 : END IF
964 : END IF
965 :
966 : ! filter cpuids by vlen to show more relevant information
967 5845 : IF (m_cpuid_vlen(cpuid_static) < m_cpuid_vlen(cpuid)) THEN
968 : ! base/machine_cpuid.c relies on the (same) target flags as the Fortran code
969 : CALL cp_hint(__LOCATION__, "The compiler target ("// &
970 : TRIM(m_cpuid_name(cpuid_static))//") used to build this binary does not "// &
971 : "enable all instruction-set extensions available on this CPU ("// &
972 : TRIM(m_cpuid_name(cpuid))//"). Consider reconfiguring and rebuilding CP2K "// &
973 0 : "for this target system to enable them.")
974 : END IF
975 :
976 5845 : WRITE (UNIT=output_unit, FMT="()")
977 5845 : WRITE (UNIT=output_unit, FMT="(T2,A)") "MEMORY| system memory details [Kb]"
978 5845 : WRITE (UNIT=output_unit, FMT="(T2,A23,4A14)") "MEMORY| ", "rank 0", "min", "max", "average"
979 5845 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| MemTotal ", memtotal, memtotal_min, memtotal_max, memtotal_avr
980 5845 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| MemFree ", memFree, memfree_min, memfree_max, memfree_avr
981 5845 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Buffers ", Buffers, Buffers_min, Buffers_max, Buffers_avr
982 5845 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Cached ", Cached, Cached_min, Cached_max, Cached_avr
983 5845 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") "MEMORY| Slab ", Slab, Slab_min, Slab_max, Slab_avr
984 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
985 5845 : "MEMORY| SReclaimable ", SReclaimable, SReclaimable_min, SReclaimable_max, &
986 11690 : SReclaimable_avr
987 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
988 5845 : "MEMORY| MemLikelyFree ", MemLikelyFree, MemLikelyFree_min, MemLikelyFree_max, &
989 11690 : MemLikelyFree_avr
990 5845 : WRITE (UNIT=output_unit, FMT='()')
991 :
992 : END IF
993 :
994 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
995 11479 : "PROGRAM_RUN_INFO")
996 :
997 11479 : END SUBROUTINE read_global_section
998 :
999 : ! **************************************************************************************************
1000 : !> \brief ...
1001 : !> \param root_section ...
1002 : !> \param para_env ...
1003 : !> \param globenv ...
1004 : !> \par History
1005 : !> 2-Dec-2000 (JGH) added default fft library
1006 : !> \author JGH,MK
1007 : ! **************************************************************************************************
1008 11479 : SUBROUTINE read_cp2k_section(root_section, para_env, globenv)
1009 :
1010 : TYPE(section_vals_type), POINTER :: root_section
1011 : TYPE(mp_para_env_type), POINTER :: para_env
1012 : TYPE(global_environment_type), POINTER :: globenv
1013 :
1014 : INTEGER :: output_unit
1015 : TYPE(cp_logger_type), POINTER :: logger
1016 : TYPE(section_vals_type), POINTER :: global_section
1017 :
1018 11479 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
1019 11479 : CALL read_global_section(root_section, para_env, globenv)
1020 11479 : logger => cp_get_default_logger()
1021 : output_unit = cp_print_key_unit_nr(logger, global_section, "PROGRAM_RUN_INFO", &
1022 11479 : extension=".log")
1023 :
1024 11479 : CALL integral_setup_library(global_section)
1025 11479 : CALL fft_setup_library(globenv, global_section)
1026 11479 : CALL diag_setup_library(globenv, global_section)
1027 :
1028 : ! Run a one-time correctness check of the ELPA complex kernels if they may be used.
1029 11479 : IF (diag_type == FM_DIAG_TYPE_ELPA .AND. diag_lib_explicit) THEN
1030 32 : CALL check_elpa_c_kernel_correctness(para_env)
1031 : END IF
1032 :
1033 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
1034 11479 : "PROGRAM_RUN_INFO")
1035 :
1036 11479 : END SUBROUTINE read_cp2k_section
1037 :
1038 : ! **************************************************************************************************
1039 : !> \brief Resolve preferred integral libraries against the compiled-in backends.
1040 : !> \param global_section ...
1041 : ! **************************************************************************************************
1042 34437 : SUBROUTINE integral_setup_library(global_section)
1043 : TYPE(section_vals_type), POINTER :: global_section
1044 :
1045 : CHARACTER(LEN=3*default_string_length) :: message
1046 : INTEGER :: coulomb2_library, coulomb3_library
1047 : LOGICAL :: fallback_applied
1048 :
1049 : CALL section_vals_val_get(global_section, "PREFERRED_INTEGRAL_LIBRARY%COULOMB_2C", &
1050 11479 : i_val=coulomb2_library)
1051 : CALL section_vals_val_get(global_section, "PREFERRED_INTEGRAL_LIBRARY%COULOMB_3C", &
1052 11479 : i_val=coulomb3_library)
1053 11479 : CALL integral_library_init(coulomb2_library, coulomb3_library, fallback_applied)
1054 :
1055 11479 : IF (fallback_applied) THEN
1056 : message = "Integral library Libint is not available. "// &
1057 0 : "The native integral library is used as fallback."
1058 0 : CPWARN(TRIM(message))
1059 : END IF
1060 :
1061 11479 : END SUBROUTINE integral_setup_library
1062 :
1063 : ! **************************************************************************************************
1064 : !> \brief check FFT preferred library availability, if not switch
1065 : !> \param globenv ...
1066 : !> \param global_section ...
1067 : !> \par History
1068 : !> 2-Dec-2000 (JGH) added default fft library
1069 : !> Nov-2013 (MI) refactoring
1070 : !> \author JGH,MK
1071 : ! **************************************************************************************************
1072 11479 : SUBROUTINE fft_setup_library(globenv, global_section)
1073 :
1074 : TYPE(global_environment_type), POINTER :: globenv
1075 : TYPE(section_vals_type), POINTER :: global_section
1076 :
1077 : CHARACTER(LEN=3*default_string_length) :: message
1078 : COMPLEX(KIND=dp), DIMENSION(4, 4, 4) :: zz
1079 : INTEGER :: stat
1080 : INTEGER, DIMENSION(3) :: n
1081 : LOGICAL :: try_fftw
1082 :
1083 45916 : n(:) = 4
1084 11479 : zz(:, :, :) = 0.0_dp
1085 :
1086 : ! Setup the FFT library
1087 : ! If the user has specified PREFERRED_FFT_LIBRARY try that first (default FFTW3)
1088 : ! If that one is not available, try FFTW3 (unless it has been tried already)
1089 : ! If FFTW3 is not available use FFTSG
1090 :
1091 11479 : IF (globenv%default_fft_library == "FFTW3") THEN
1092 : try_fftw = .FALSE.
1093 : ELSE
1094 10 : try_fftw = .TRUE.
1095 : END IF
1096 :
1097 : ! Initialize FFT library with the user's preferred FFT library
1098 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1099 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1100 : pool_limit=globenv%fft_pool_scratch_limit, &
1101 : wisdom_file=globenv%fftw_wisdom_file_name, &
1102 11479 : plan_style=globenv%fftw_plan_type)
1103 :
1104 : ! Check for FFT library
1105 11479 : CALL fft3d(FWFFT, n, zz, status=stat)
1106 11479 : IF (stat /= 0) THEN
1107 0 : IF (try_fftw) THEN
1108 : message = "FFT library "//TRIM(globenv%default_fft_library)// &
1109 0 : " is not available. Trying FFT library FFTW3."
1110 0 : CPWARN(TRIM(message))
1111 0 : globenv%default_fft_library = "FFTW3"
1112 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1113 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1114 : pool_limit=globenv%fft_pool_scratch_limit, &
1115 : wisdom_file=globenv%fftw_wisdom_file_name, &
1116 0 : plan_style=globenv%fftw_plan_type)
1117 :
1118 0 : CALL fft3d(FWFFT, n, zz, status=stat)
1119 : END IF
1120 0 : IF (stat /= 0) THEN
1121 : message = "FFT library "//TRIM(globenv%default_fft_library)// &
1122 0 : " is not available. Trying FFT library FFTSG."
1123 0 : CPWARN(TRIM(message))
1124 0 : globenv%default_fft_library = "FFTSG"
1125 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1126 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1127 : pool_limit=globenv%fft_pool_scratch_limit, &
1128 : wisdom_file=globenv%fftw_wisdom_file_name, &
1129 0 : plan_style=globenv%fftw_plan_type)
1130 :
1131 0 : CALL fft3d(FWFFT, n, zz, status=stat)
1132 0 : IF (stat /= 0) THEN
1133 0 : CPABORT("FFT library FFTSG does not work. No FFT library available.")
1134 : END IF
1135 : END IF
1136 : END IF
1137 :
1138 11479 : END SUBROUTINE fft_setup_library
1139 :
1140 : ! **************************************************************************************************
1141 : !> \brief availability diagonalizatioon library
1142 : !>
1143 : !> \param globenv ...
1144 : !> \param global_section ...
1145 : !> \author MI
1146 : ! **************************************************************************************************
1147 11479 : SUBROUTINE diag_setup_library(globenv, global_section)
1148 : TYPE(global_environment_type), POINTER :: globenv
1149 : TYPE(section_vals_type), POINTER :: global_section
1150 :
1151 : CHARACTER(LEN=3*default_string_length) :: message
1152 : LOGICAL :: diag_lib_explicit, fallback_applied
1153 :
1154 11479 : CALL section_vals_val_get(global_section, "PREFERRED_DIAG_LIBRARY", explicit=diag_lib_explicit)
1155 :
1156 : CALL diag_init(diag_lib=TRIM(globenv%diag_library), &
1157 : fallback_applied=fallback_applied, &
1158 : diag_lib_explicit_input=diag_lib_explicit, &
1159 : elpa_kernel=globenv%k_elpa, &
1160 : elpa_c_kernel=globenv%k_elpa_c, &
1161 : elpa_neigvec_min_input=globenv%elpa_neigvec_min, &
1162 : elpa_qr=globenv%elpa_qr, &
1163 : elpa_print=globenv%elpa_print, &
1164 : elpa_one_stage=globenv%elpa_one_stage, &
1165 : dlaf_neigvec_min_input=globenv%dlaf_neigvec_min, &
1166 : eps_check_diag_input=globenv%eps_check_diag, &
1167 : direct_generalized_diagonalization_input= &
1168 11479 : globenv%direct_generalized_diagonalization)
1169 :
1170 11479 : IF (fallback_applied) THEN
1171 : message = "Diagonalization library "//TRIM(globenv%diag_library)// &
1172 0 : " is not available. The ScaLAPACK library is used as fallback."
1173 0 : CPWARN(TRIM(message))
1174 : END IF
1175 :
1176 11479 : END SUBROUTINE diag_setup_library
1177 :
1178 : ! **************************************************************************************************
1179 : !> \brief ...
1180 : !> \param glob_section ...
1181 : ! **************************************************************************************************
1182 57395 : SUBROUTINE fm_setup(glob_section)
1183 : TYPE(section_vals_type), POINTER :: glob_section
1184 :
1185 : INTEGER :: mm_type, ncb, nrb
1186 : LOGICAL :: force_me
1187 : TYPE(section_vals_type), POINTER :: fm_section
1188 :
1189 11479 : fm_section => section_vals_get_subs_vals(glob_section, "FM")
1190 :
1191 11479 : CALL section_vals_val_get(fm_section, "NROW_BLOCKS", i_val=nrb)
1192 11479 : CALL section_vals_val_get(fm_section, "NCOL_BLOCKS", i_val=ncb)
1193 11479 : CALL section_vals_val_get(fm_section, "FORCE_BLOCK_SIZE", l_val=force_me)
1194 11479 : CALL cp_fm_struct_config(nrow_block=nrb, ncol_block=ncb, force_block=force_me)
1195 :
1196 11479 : CALL section_vals_val_get(fm_section, "TYPE_OF_MATRIX_MULTIPLICATION", i_val=mm_type)
1197 11479 : CALL cp_fm_setup(mm_type)
1198 :
1199 11479 : END SUBROUTINE fm_setup
1200 :
1201 : ! **************************************************************************************************
1202 : !> \brief ...
1203 : !> \param glob_section ...
1204 : ! **************************************************************************************************
1205 11479 : SUBROUTINE dgemm_setup(glob_section)
1206 : TYPE(section_vals_type), POINTER :: glob_section
1207 :
1208 : INTEGER :: dgemm_type
1209 :
1210 11479 : CALL section_vals_val_get(glob_section, "PREFERRED_DGEMM_LIBRARY", i_val=dgemm_type)
1211 :
1212 11479 : CALL local_gemm_set_library(dgemm_type)
1213 :
1214 11479 : END SUBROUTINE dgemm_setup
1215 :
1216 : ! **************************************************************************************************
1217 : !> \brief Parses the input section used to define the heuristic rules which determine if
1218 : !> a FM matrix should be redistributed before diagonalizing it.
1219 : !> \param glob_section the global input section
1220 : !> \author Nico Holmberg [01.2018]
1221 : ! **************************************************************************************************
1222 57395 : SUBROUTINE fm_diag_rules_setup(glob_section)
1223 : TYPE(section_vals_type), POINTER :: glob_section
1224 :
1225 : INTEGER :: a, x
1226 : LOGICAL :: elpa_force_redistribute, should_print
1227 : TYPE(section_vals_type), POINTER :: section
1228 :
1229 11479 : section => section_vals_get_subs_vals(glob_section, "FM_DIAG_SETTINGS")
1230 :
1231 11479 : CALL section_vals_val_get(section, "PARAMETER_A", i_val=a)
1232 11479 : CALL section_vals_val_get(section, "PARAMETER_X", i_val=x)
1233 11479 : CALL section_vals_val_get(section, "PRINT_FM_REDISTRIBUTE", l_val=should_print)
1234 11479 : CALL section_vals_val_get(section, "ELPA_FORCE_REDISTRIBUTE", l_val=elpa_force_redistribute)
1235 :
1236 11479 : CALL cp_fm_redistribute_init(a, x, should_print, elpa_force_redistribute)
1237 :
1238 11479 : END SUBROUTINE fm_diag_rules_setup
1239 : ! **************************************************************************************************
1240 : !> \brief reads the Walltime also in format HH:MM:SS
1241 : !> \param section ...
1242 : !> \param keyword_name ...
1243 : !> \param walltime ...
1244 : !> \par History
1245 : !> none
1246 : !> \author Mandes
1247 : ! **************************************************************************************************
1248 11499 : SUBROUTINE cp2k_get_walltime(section, keyword_name, walltime)
1249 : TYPE(section_vals_type), POINTER :: section
1250 : CHARACTER(LEN=*), INTENT(in) :: keyword_name
1251 : REAL(KIND=dp), INTENT(out) :: walltime
1252 :
1253 : CHARACTER(LEN=1) :: c1, c2
1254 : CHARACTER(LEN=100) :: txt
1255 : INTEGER :: hours, ierr, minutes, n, seconds
1256 :
1257 11499 : CALL section_vals_val_get(section, keyword_name, c_val=txt)
1258 11499 : n = LEN_TRIM(txt)
1259 :
1260 11499 : IF (n == 0) THEN
1261 11278 : walltime = -1.0_dp
1262 221 : ELSE IF (INDEX(txt, ":") == 0) THEN
1263 169 : READ (txt(1:n), FMT=*, IOSTAT=ierr) walltime
1264 169 : IF (ierr /= 0) CPABORT('Could not parse WALLTIME: "'//txt(1:n)//'"')
1265 : ELSE
1266 52 : READ (txt(1:n), FMT="(I2,A1,I2,A1,I2)", IOSTAT=ierr) hours, c1, minutes, c2, seconds
1267 52 : IF (n /= 8 .OR. ierr /= 0 .OR. c1 /= ":" .OR. c2 /= ":") THEN
1268 0 : CPABORT('Could not parse WALLTIME: "'//txt(1:n)//'"')
1269 : END IF
1270 52 : walltime = 3600.0_dp*REAL(hours, dp) + 60.0_dp*REAL(minutes, dp) + REAL(seconds, dp)
1271 : END IF
1272 11499 : END SUBROUTINE cp2k_get_walltime
1273 :
1274 : ! **************************************************************************************************
1275 : !> \brief Writes final timings and banner for CP2K
1276 : !> \param root_section ...
1277 : !> \param para_env ...
1278 : !> \param globenv ...
1279 : !> \param wdir ...
1280 : !> \param q_finalize ...
1281 : !> \par History
1282 : !> none
1283 : !> \author JGH,MK
1284 : !> \note
1285 : !> The following routines need to be synchronized wrt. adding/removing
1286 : !> of the default environments (logging, performance,error):
1287 : !> environment:cp2k_init, environment:cp2k_finalize,
1288 : !> f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults,
1289 : !> f77_interface:create_force_env, f77_interface:destroy_force_env
1290 : ! **************************************************************************************************
1291 22958 : SUBROUTINE cp2k_finalize(root_section, para_env, globenv, wdir, q_finalize)
1292 :
1293 : TYPE(section_vals_type), POINTER :: root_section
1294 : TYPE(mp_para_env_type), POINTER :: para_env
1295 : TYPE(global_environment_type), POINTER :: globenv
1296 : CHARACTER(LEN=*), OPTIONAL :: wdir
1297 : LOGICAL, INTENT(IN), OPTIONAL :: q_finalize
1298 :
1299 : CHARACTER(LEN=default_path_length) :: cg_filename
1300 : INTEGER :: cg_mode, iw, unit_exit
1301 : LOGICAL :: delete_it, do_finalize, report_maxloc, &
1302 : sort_by_self_time
1303 : REAL(KIND=dp) :: r_timings
1304 : TYPE(cp_logger_type), POINTER :: logger
1305 :
1306 : ! Look if we inherited a failure, more care is needed if so
1307 : ! i.e. the input is most likely not available
1308 : ! Set flag if this is a development version
1309 :
1310 11479 : do_finalize = .TRUE.
1311 11479 : IF (PRESENT(q_finalize)) do_finalize = q_finalize
1312 : ! Clean up
1313 11479 : NULLIFY (logger)
1314 11479 : logger => cp_get_default_logger()
1315 11479 : IF (do_finalize) THEN
1316 11269 : CALL deallocate_spherical_harmonics()
1317 11269 : CALL deallocate_orbital_pointers()
1318 11269 : CALL deallocate_md_ftable()
1319 11269 : CALL diag_finalize()
1320 : ! the LibXC functional objects are kept alive across calculations
1321 11269 : CALL libxc_release_workers()
1322 : ! finalize the fft (i.e. writes the wisdom if FFTW3 )
1323 11269 : CALL finalize_fft(para_env, globenv%fftw_wisdom_file_name)
1324 11269 : CALL finalize_libvori()
1325 : END IF
1326 :
1327 : ! Write message passing performance info
1328 :
1329 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1330 11479 : extension=".log")
1331 11479 : CALL describe_mp_perf_env(iw)
1332 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1333 11479 : "GLOBAL%PROGRAM_RUN_INFO")
1334 :
1335 11479 : CALL collect_citations_from_ranks(para_env)
1336 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%REFERENCES", &
1337 11479 : extension=".Log")
1338 11479 : IF (iw > 0) THEN
1339 5837 : WRITE (UNIT=iw, FMT="(/,T2,A)") REPEAT("-", 79)
1340 5837 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1341 5837 : WRITE (UNIT=iw, FMT="(T2,A,T30,A,T80,A)") "-", "R E F E R E N C E S", "-"
1342 5837 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1343 5837 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1344 5837 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1345 5837 : WRITE (UNIT=iw, FMT="(T2,A)") TRIM(cp2k_version)//", the CP2K developers group ("//TRIM(cp2k_year)//")."
1346 5837 : WRITE (UNIT=iw, FMT="(T2,A)") "CP2K is freely available from "//TRIM(cp2k_home)//" ."
1347 5837 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1348 5837 : CALL print_cited_references(unit=iw)
1349 : END IF
1350 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1351 11479 : "GLOBAL%REFERENCES")
1352 :
1353 11479 : CALL timestop(globenv%handle) ! corresponding the "CP2K" in cp2k_init
1354 :
1355 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%TIMINGS", &
1356 11479 : extension=".Log")
1357 11479 : r_timings = section_get_rval(root_section, "GLOBAL%TIMINGS%THRESHOLD")
1358 11479 : sort_by_self_time = section_get_lval(root_section, "GLOBAL%TIMINGS%SORT_BY_SELF_TIME")
1359 11479 : report_maxloc = section_get_lval(root_section, "GLOBAL%TIMINGS%REPORT_MAXLOC")
1360 11479 : IF (m_energy() /= 0.0_dp) THEN
1361 0 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_energy, report_maxloc, para_env)
1362 : END IF
1363 11479 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_time, report_maxloc, para_env)
1364 :
1365 : ! Write the callgraph, if desired by user
1366 11479 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH", i_val=cg_mode)
1367 11479 : IF (cg_mode /= CALLGRAPH_NONE) THEN
1368 2 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH_FILE_NAME", c_val=cg_filename)
1369 2 : IF (LEN_TRIM(cg_filename) == 0) cg_filename = TRIM(logger%iter_info%project_name)
1370 2 : IF (cg_mode == CALLGRAPH_ALL) THEN
1371 : !incorporate mpi-rank into filename
1372 0 : cg_filename = TRIM(cg_filename)//"_"//TRIM(ADJUSTL(cp_to_string(para_env%mepos)))
1373 : END IF
1374 2 : IF (iw > 0) THEN
1375 1 : WRITE (UNIT=iw, FMT="(T2,3X,A)") "Writing callgraph to: "//TRIM(cg_filename)//".callgraph"
1376 1 : WRITE (UNIT=iw, FMT="()")
1377 1 : WRITE (UNIT=iw, FMT="(T2,A)") "-------------------------------------------------------------------------------"
1378 : END IF
1379 2 : IF (cg_mode == CALLGRAPH_ALL .OR. para_env%is_source()) THEN
1380 1 : CALL timings_report_callgraph(TRIM(cg_filename)//".callgraph")
1381 : END IF
1382 : END IF
1383 :
1384 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1385 11479 : "GLOBAL%TIMINGS")
1386 :
1387 11479 : CALL rm_mp_perf_env()
1388 11479 : CALL rm_timer_env()
1389 :
1390 11479 : IF (para_env%is_source()) THEN
1391 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1392 5845 : extension=".log")
1393 :
1394 : ! Deleting (if existing) the external EXIT files
1395 5845 : delete_it = .FALSE.
1396 5845 : INQUIRE (FILE="EXIT", EXIST=delete_it)
1397 5845 : IF (delete_it) THEN
1398 0 : CALL open_file(file_name="EXIT", unit_number=unit_exit)
1399 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1400 : END IF
1401 :
1402 5845 : delete_it = .FALSE.
1403 5845 : INQUIRE (FILE=TRIM(logger%iter_info%project_name)//".EXIT", EXIST=delete_it)
1404 5845 : IF (delete_it) THEN
1405 0 : CALL open_file(file_name=TRIM(logger%iter_info%project_name)//".EXIT", unit_number=unit_exit)
1406 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1407 : END IF
1408 :
1409 : ! Print OpenMP issue counter and number of warnings for this workload
1410 5845 : IF (iw > 0) THEN
1411 5845 : IF (0 <= m_omp_trace_issues()) THEN
1412 0 : WRITE (iw, "(T2,A,I0)") "The number of traced issues for OpenMP : ", m_omp_trace_issues()
1413 : END IF
1414 5845 : WRITE (iw, "(T2,A,I0)") "The number of warnings for this run is : ", warning_counter
1415 5845 : WRITE (iw, *) ""
1416 5845 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1417 : END IF
1418 :
1419 : ! Update the runtime environment variables
1420 5845 : CALL get_runtime_info()
1421 :
1422 : ! Just a choice, do not print the CP2K footer if there is a failure
1423 6109 : CALL cp2k_footer(iw, wdir)
1424 5845 : IF (iw > 0) FLUSH (iw) ! ignore &GLOBAL / FLUSH_SHOULD_FLUSH
1425 :
1426 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1427 5845 : "GLOBAL%PROGRAM_RUN_INFO")
1428 : END IF
1429 :
1430 : ! Release message passing environment
1431 11479 : CALL cp_rm_default_logger()
1432 :
1433 11479 : END SUBROUTINE cp2k_finalize
1434 :
1435 : END MODULE environment
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