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, compile_with, cp2k_flags, &
24 : cp2k_home, 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 11585 : 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 : #if defined(__FAST_MATH__)
163 : CALL cp_abort(__LOCATION__, &
164 : "During compilation, one of the following flags was active: "// &
165 : "`-ffast-math` (GCC) or `-hfpN` (Cray, N > 0, default N=2). "// &
166 : "This can lead to wrong results and numerical instabilities "// &
167 : "and is therefore no longer supported.")
168 : #endif
169 :
170 : #if defined(NDEBUG)
171 : CALL cp_abort(__LOCATION__, &
172 : "Please do not build CP2K with NDEBUG. There is no "// &
173 : "performance advantage and asserts will save your neck. "// &
174 : "See also <https://github.com/cp2k/cp2k/pull/3172>.")
175 : #endif
176 :
177 : ! create a timer_env
178 :
179 11585 : CALL add_timer_env()
180 :
181 : ! Message passing performance
182 11585 : CALL add_mp_perf_env()
183 :
184 : ! Init the default logger
185 11585 : IF (para_env%is_source()) THEN
186 5898 : my_output_unit = output_unit
187 : ELSE
188 5687 : my_output_unit = -1
189 : END IF
190 11585 : NULLIFY (logger)
191 : CALL cp_logger_create(logger, para_env=para_env, &
192 : default_global_unit_nr=output_unit, &
193 11585 : close_global_unit_on_dealloc=.FALSE.)
194 11585 : CALL cp_add_default_logger(logger)
195 11585 : CALL cp_logger_release(logger)
196 :
197 : ! Initialize timing
198 11585 : CALL timeset(root_cp2k_name, globenv%handle)
199 :
200 : ! Print header
201 12113 : CALL cp2k_header(my_output_unit, wdir)
202 :
203 11585 : IF (my_output_unit > 0) THEN
204 : WRITE (UNIT=my_output_unit, FMT="(/,T2,A,T31,A50)") &
205 5898 : "CP2K| version string: ", ADJUSTR(TRIM(cp2k_version))
206 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T41,A40)") &
207 5898 : "CP2K| source code revision number:", &
208 11796 : ADJUSTR(compile_revision)
209 5898 : cp_flags = cp2k_flags()
210 5898 : ilen = LEN_TRIM(cp_flags)
211 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
212 5898 : "CP2K| "//cp_flags(1:73)
213 5898 : IF (ilen > 73) THEN
214 29490 : DO i = 0, (ilen - 75)/61
215 : WRITE (UNIT=my_output_unit, FMT="(T2,A)") &
216 29490 : "CP2K| "//TRIM(cp_flags(74 + i*61:MIN(74 + (i + 1)*61, ilen)))
217 : END DO
218 : END IF
219 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T41,A40)") &
220 5898 : "CP2K| is freely available from ", &
221 11796 : ADJUSTR(TRIM(cp2k_home))
222 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
223 5898 : "CP2K| Program compiled at", &
224 11796 : ADJUSTR(compile_date(1:MIN(50, LEN(compile_date))))
225 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
226 5898 : "CP2K| Program compiled on", &
227 11796 : ADJUSTR(compile_host(1:MIN(50, LEN(compile_host))))
228 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
229 5898 : "CP2K| Program compiled with", &
230 11796 : ADJUSTR(compile_with(1:MIN(50, LEN(compile_with))))
231 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
232 5898 : "CP2K| Program compiled for", &
233 11796 : ADJUSTR(compile_arch(1:MIN(50, LEN(compile_arch))))
234 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
235 5898 : "CP2K| Data directory path", &
236 11796 : ADJUSTR(TRIM(get_data_dir()))
237 : WRITE (UNIT=my_output_unit, FMT="(T2,A,T31,A50)") &
238 5898 : "CP2K| Input file name", &
239 11796 : ADJUSTR(TRIM(input_file_name))
240 5898 : FLUSH (my_output_unit) ! ignore &GLOBAL / FLUSH_SHOULD_FLUSH
241 : END IF
242 :
243 11585 : 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 11585 : 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 11585 : INTEGER, ALLOCATABLE, DIMENSION(:) :: all_pid
298 11585 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: all_host
299 :
300 34755 : ALLOCATE (all_host(30, para_env%num_pe), SOURCE=0)
301 34755 : ALLOCATE (all_pid(para_env%num_pe), SOURCE=0)
302 :
303 11585 : IF (m_procrun(r_pid) == 1) THEN
304 11585 : CALL string_to_ascii(r_host_name, all_host(:, para_env%mepos + 1))
305 11585 : CALL para_env%sum(all_host)
306 : END IF
307 :
308 11585 : nr_dist = 0
309 11585 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(T2,A)") ""
310 34544 : DO ipe = 1, para_env%num_pe
311 22959 : nr_occu = 0
312 34544 : IF (all_pid(ipe) /= -1) THEN
313 11585 : CALL ascii_to_string(all_host(:, ipe), string)
314 34544 : DO jpe = 1, para_env%num_pe
315 22959 : CALL ascii_to_string(all_host(:, jpe), string_sec)
316 34544 : IF (string == string_sec) THEN
317 22959 : nr_occu = nr_occu + 1
318 22959 : all_pid(jpe) = -1
319 : END IF
320 : END DO
321 11585 : 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 11585 : nr_dist = nr_dist + 1
327 : END IF
328 : END DO
329 :
330 11585 : DEALLOCATE (all_pid)
331 11585 : DEALLOCATE (all_host)
332 :
333 11585 : CPASSERT(0 < nr_dist)
334 11585 : IF (PRESENT(node_count)) node_count = nr_dist
335 :
336 11585 : 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 11585 : 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=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 11585 : 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 11585 : c_val=c_val)
368 11585 : IF (c_val /= "") THEN
369 : CALL cp_logger_set(logger, &
370 152 : local_filename=TRIM(c_val)//"_localLog")
371 : END IF
372 :
373 : ! Process project name
374 11585 : CALL section_vals_val_get(root_section, "GLOBAL%PROJECT", c_val=c_val)
375 11585 : IF (INDEX(c_val(:LEN_TRIM(c_val)), " ") > 0) THEN
376 : CALL cp_warn(__LOCATION__, &
377 : "Project name <"//TRIM(c_val)//"> contains one or more "// &
378 : "whitespaces; replacing them with underscores to reset "// &
379 2 : "the project name for better file naming practices now.")
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 11585 : IF (c_val /= "") THEN
387 11585 : CALL cp_logger_set(logger, local_filename=TRIM(c_val)//"_localLog")
388 : END IF
389 11585 : logger%iter_info%project_name = c_val
390 :
391 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT_LEVEL", &
392 11585 : i_val=logger%iter_info%print_level)
393 :
394 : ! Read the CP2K section
395 11585 : CALL read_cp2k_section(root_section, para_env, globenv)
396 :
397 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/BASIC_DATA_TYPES", &
398 11585 : extension=".Log")
399 11585 : IF (iw > 0) CALL print_kind_info(iw)
400 : CALL cp_print_key_finished_output(iw, logger, root_section, &
401 11585 : "GLOBAL%PRINT/BASIC_DATA_TYPES")
402 :
403 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/PHYSCON", &
404 11585 : extension=".Log")
405 11585 : IF (iw > 0) CALL write_physcon(iw)
406 : CALL cp_print_key_finished_output(iw, logger, root_section, &
407 11585 : "GLOBAL%PRINT/PHYSCON")
408 :
409 11585 : END SUBROUTINE cp2k_read
410 :
411 : ! **************************************************************************************************
412 : !> \brief globenv initializations that need the input and error
413 : !> \param root_section ...
414 : !> \param para_env ...
415 : !> \param globenv the global environment to initialize
416 : !> \author fawzi
417 : !> \note
418 : !> if possible do the initializations here as the environment
419 : !> (error,...) is setup, instead of cp2k_init
420 : ! **************************************************************************************************
421 23170 : SUBROUTINE cp2k_setup(root_section, para_env, globenv)
422 :
423 : TYPE(section_vals_type), POINTER :: root_section
424 : TYPE(mp_para_env_type), POINTER :: para_env
425 : TYPE(global_environment_type), POINTER :: globenv
426 :
427 : INTEGER :: iw, maxl
428 11585 : INTEGER, DIMENSION(:), POINTER :: seed_vals
429 : REAL(KIND=dp), DIMENSION(3, 2) :: initial_seed
430 : TYPE(cp_logger_type), POINTER :: logger
431 :
432 11585 : NULLIFY (logger)
433 23170 : logger => cp_get_default_logger()
434 :
435 : ! Initialize the parallel random number generator
436 :
437 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/RNG_MATRICES", &
438 11585 : extension=".Log")
439 11585 : IF (iw > 0) THEN
440 1 : CALL write_rng_matrices(iw)
441 : END IF
442 :
443 : CALL cp_print_key_finished_output(iw, logger, root_section, &
444 11585 : "GLOBAL%PRINT/RNG_MATRICES")
445 :
446 : ! Initialize a global normally Gaussian distributed (pseudo)random number stream
447 :
448 11585 : CALL section_vals_val_get(root_section, "GLOBAL%SEED", i_vals=seed_vals)
449 11585 : IF (SIZE(seed_vals) == 1) THEN
450 104265 : initial_seed(:, :) = REAL(seed_vals(1), KIND=dp)
451 0 : ELSE IF (SIZE(seed_vals) == 6) THEN
452 0 : initial_seed(1:3, 1:2) = RESHAPE(REAL(seed_vals(:), KIND=dp), [3, 2])
453 : ELSE
454 0 : CPABORT("Supply exactly 1 or 6 arguments for SEED in &GLOBAL only!")
455 : END IF
456 :
457 : globenv%gaussian_rng_stream = rng_stream_type( &
458 : name="Global Gaussian random numbers", &
459 : distribution_type=GAUSSIAN, &
460 : seed=initial_seed, &
461 11585 : extended_precision=.TRUE.)
462 :
463 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/RNG_CHECK", &
464 11585 : extension=".Log")
465 11585 : IF (iw > 0) THEN
466 1 : CALL check_rng(iw, para_env%is_source())
467 : END IF
468 :
469 : CALL cp_print_key_finished_output(iw, logger, root_section, &
470 11585 : "GLOBAL%PRINT/RNG_CHECK")
471 :
472 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG", &
473 11585 : extension=".Log")
474 11585 : IF (iw > 0) THEN
475 1 : CALL globenv%gaussian_rng_stream%write(iw, write_all=.TRUE.)
476 : END IF
477 :
478 : CALL cp_print_key_finished_output(iw, logger, root_section, &
479 11585 : "GLOBAL%PRINT/GLOBAL_GAUSSIAN_RNG")
480 :
481 11585 : CALL section_vals_val_get(root_section, "GLOBAL%PRINT%SPHERICAL_HARMONICS", i_val=maxl)
482 11585 : IF (maxl >= 0) THEN
483 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PRINT", &
484 2 : extension=".Log")
485 2 : CALL init_orbital_pointers(maxl)
486 2 : CALL init_spherical_harmonics(maxl, iw)
487 2 : CALL deallocate_spherical_harmonics()
488 2 : CALL deallocate_orbital_pointers()
489 : CALL cp_print_key_finished_output(iw, logger, root_section, &
490 2 : "GLOBAL%PRINT")
491 : END IF
492 :
493 11585 : END SUBROUTINE cp2k_setup
494 :
495 : ! **************************************************************************************************
496 : !> \brief read the global section of new input
497 : !> \param root_section ...
498 : !> \param para_env ...
499 : !> \param globenv ...
500 : !> \par History
501 : !> 06-2005 [created]
502 : !> \author MI
503 : !> \note
504 : !> Should not be required anymore once everything is converted
505 : !> to get information directly from the input structure
506 : ! **************************************************************************************************
507 173775 : SUBROUTINE read_global_section(root_section, para_env, globenv)
508 :
509 : TYPE(section_vals_type), POINTER :: root_section
510 : TYPE(mp_para_env_type), POINTER :: para_env
511 : TYPE(global_environment_type), POINTER :: globenv
512 :
513 : CHARACTER(LEN=6), PARAMETER :: start_section_label = "GLOBAL"
514 :
515 : CHARACTER(LEN=13) :: omp_stacksize, tracing_string
516 : CHARACTER(LEN=6) :: print_level_string
517 : CHARACTER(LEN=default_path_length) :: basis_set_file_name, coord_file_name, &
518 : mm_potential_file_name, &
519 : potential_file_name
520 : CHARACTER(LEN=default_string_length) :: env_num, model_name, project_name
521 : CHARACTER(LEN=default_string_length), &
522 11585 : DIMENSION(:), POINTER :: trace_routines
523 : INTEGER :: cpuid, cpuid_static, i_cholesky, i_dgemm, i_diag, i_fft, i_grid_backend, &
524 : iforce_eval, method_name_id, n_rep_val, nforce_eval, node_count, num_threads, &
525 : output_unit, print_level, trace_max, unit_nr
526 : INTEGER(kind=int_8) :: Buffers, Buffers_avr, Buffers_max, Buffers_min, Cached, Cached_avr, &
527 : Cached_max, Cached_min, MemFree, MemFree_avr, MemFree_max, MemFree_min, MemLikelyFree, &
528 : MemLikelyFree_avr, MemLikelyFree_max, MemLikelyFree_min, MemTotal, MemTotal_avr, &
529 : MemTotal_max, MemTotal_min, Slab, Slab_avr, Slab_max, Slab_min, SReclaimable, &
530 : SReclaimable_avr, SReclaimable_max, SReclaimable_min
531 11585 : INTEGER, DIMENSION(:), POINTER :: i_force_eval
532 : LOGICAL :: ata, do_echo_all_hosts, explicit, flag, &
533 : report_maxloc, trace, 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 11585 : NULLIFY (dft_section, global_section, i_force_eval)
543 :
544 23170 : logger => cp_get_default_logger()
545 11585 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
546 11585 : CALL section_vals_val_get(global_section, "BLACS_GRID", i_val=globenv%blacs_grid_layout)
547 11585 : CALL section_vals_val_get(global_section, "BLACS_REPEATABLE", l_val=globenv%blacs_repeatable)
548 11585 : 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 11585 : l_val=globenv%direct_generalized_diagonalization)
551 11585 : CALL section_vals_val_get(global_section, "PREFERRED_CHOLESKY_LIBRARY", i_val=i_cholesky)
552 11585 : CALL section_vals_val_get(global_section, "PREFERRED_DGEMM_LIBRARY", i_val=i_dgemm)
553 11585 : CALL section_vals_val_get(global_section, "EPS_CHECK_DIAG", r_val=globenv%eps_check_diag)
554 11585 : CALL section_vals_val_get(global_section, "ENABLE_MPI_IO", l_val=flag)
555 11585 : CALL cp_mpi_io_set(flag)
556 11585 : CALL section_vals_val_get(global_section, "ELPA_KERNEL", i_val=globenv%k_elpa)
557 11585 : CALL section_vals_val_get(global_section, "ELPA_COMPLEX_KERNEL", i_val=globenv%k_elpa_c)
558 11585 : CALL section_vals_val_get(global_section, "ELPA_NEIGVEC_MIN", i_val=globenv%elpa_neigvec_min)
559 11585 : CALL section_vals_val_get(global_section, "ELPA_QR", l_val=globenv%elpa_qr)
560 11585 : CALL section_vals_val_get(global_section, "ELPA_ONE_STAGE", l_val=globenv%elpa_one_stage)
561 11585 : CALL section_vals_val_get(global_section, "ELPA_PRINT", l_val=globenv%elpa_print)
562 11585 : CALL section_vals_val_get(global_section, "DLAF_NEIGVEC_MIN", i_val=globenv%dlaf_neigvec_min)
563 11585 : CALL section_vals_val_get(global_section, "DLAF_CHOLESKY_N_MIN", i_val=globenv%dlaf_cholesky_n_min)
564 11585 : CALL section_vals_val_get(global_section, "PREFERRED_FFT_LIBRARY", i_val=i_fft)
565 11585 : CALL section_vals_val_get(global_section, "PRINT_LEVEL", i_val=print_level)
566 11585 : CALL section_vals_val_get(global_section, "PROGRAM_NAME", i_val=globenv%prog_name_id)
567 11585 : CALL section_vals_val_get(global_section, "FFT_POOL_SCRATCH_LIMIT", i_val=globenv%fft_pool_scratch_limit)
568 11585 : CALL section_vals_val_get(global_section, "FFTW_PLAN_TYPE", i_val=globenv%fftw_plan_type)
569 11585 : CALL section_vals_val_get(global_section, "PROJECT_NAME", c_val=project_name)
570 11585 : CALL section_vals_val_get(global_section, "FFTW_WISDOM_FILE_NAME", c_val=globenv%fftw_wisdom_file_name)
571 11585 : CALL section_vals_val_get(global_section, "RUN_TYPE", i_val=globenv%run_type_id)
572 : CALL cp2k_get_walltime(section=global_section, keyword_name="WALLTIME", &
573 11585 : walltime=globenv%cp2k_target_time)
574 11585 : CALL section_vals_val_get(global_section, "TRACE", l_val=trace)
575 11585 : CALL section_vals_val_get(global_section, "TRACE_MASTER", l_val=trace_MASTER)
576 11585 : CALL section_vals_val_get(global_section, "TRACE_MAX", i_val=trace_max)
577 11585 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", explicit=explicit)
578 11585 : IF (explicit) THEN
579 0 : CALL section_vals_val_get(global_section, "TRACE_ROUTINES", c_vals=trace_routines)
580 : ELSE
581 11585 : NULLIFY (trace_routines)
582 : END IF
583 11585 : CALL section_vals_val_get(global_section, "FLUSH_SHOULD_FLUSH", l_val=flush_should_flush)
584 11585 : CALL section_vals_val_get(global_section, "ECHO_ALL_HOSTS", l_val=do_echo_all_hosts)
585 11585 : report_maxloc = section_get_lval(global_section, "TIMINGS%REPORT_MAXLOC")
586 11585 : global_timings_level = section_get_ival(global_section, "TIMINGS%TIMINGS_LEVEL")
587 11585 : do_echo_all_hosts = do_echo_all_hosts .OR. report_maxloc
588 11585 : force_env_sections => section_vals_get_subs_vals(root_section, "FORCE_EVAL")
589 11585 : CALL section_vals_get(force_env_sections, n_repetition=nforce_eval)
590 : output_unit = cp_print_key_unit_nr(logger, global_section, "PROGRAM_RUN_INFO", &
591 11585 : extension=".log")
592 :
593 11585 : CALL fm_setup(global_section)
594 11585 : CALL fm_diag_rules_setup(global_section)
595 11585 : CALL dgemm_setup(global_section)
596 :
597 11585 : IF (trace .AND. (.NOT. trace_master .OR. para_env%mepos == 0)) THEN
598 0 : unit_nr = -1
599 0 : IF (logger%para_env%is_source() .OR. .NOT. trace_master) THEN
600 0 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
601 : END IF
602 0 : WRITE (tracing_string, "(I6.6,A1,I6.6)") para_env%mepos, ":", para_env%num_pe
603 0 : IF (ASSOCIATED(trace_routines)) THEN
604 0 : CALL timings_setup_tracing(trace_max, unit_nr, tracing_string, trace_routines)
605 : ELSE
606 0 : CALL timings_setup_tracing(trace_max, unit_nr, tracing_string)
607 : END IF
608 : END IF
609 :
610 11585 : CALL section_vals_val_get(global_section, "TIMINGS%TIME_MPI", l_val=mp_collect_timings)
611 :
612 206 : SELECT CASE (i_diag)
613 : CASE (FM_DIAG_TYPE_SCALAPACK)
614 206 : globenv%diag_library = "ScaLAPACK"
615 : CASE (FM_DIAG_TYPE_ELPA)
616 11379 : globenv%diag_library = "ELPA"
617 11379 : CALL cite_reference(Marek2014)
618 : CASE (FM_DIAG_TYPE_CUSOLVER)
619 0 : globenv%diag_library = "cuSOLVER"
620 : CASE (FM_DIAG_TYPE_DLAF)
621 0 : globenv%diag_library = "DLAF"
622 0 : CALL cite_reference(Solca2024)
623 : CASE DEFAULT
624 11585 : CPABORT("Unknown diagonalization library specified")
625 : END SELECT
626 :
627 11585 : SELECT CASE (i_cholesky)
628 : CASE (FM_CHOLESKY_TYPE_SCALAPACK)
629 11585 : globenv%cholesky_library = "ScaLAPACK"
630 11585 : cholesky_type = FM_CHOLESKY_TYPE_SCALAPACK
631 : CASE (FM_CHOLESKY_TYPE_DLAF)
632 0 : globenv%cholesky_library = "DLAF"
633 0 : cholesky_type = FM_CHOLESKY_TYPE_DLAF
634 0 : dlaf_cholesky_n_min = globenv%dlaf_cholesky_n_min
635 0 : CALL cite_reference(Solca2024)
636 : CASE DEFAULT
637 11585 : CPABORT("Unknown Cholesky decomposition library specified")
638 : END SELECT
639 :
640 10 : SELECT CASE (i_fft)
641 : CASE (do_fft_sg)
642 10 : globenv%default_fft_library = "FFTSG"
643 : CASE (do_fft_fftw3)
644 11575 : globenv%default_fft_library = "FFTW3"
645 11575 : CALL cite_reference(Frigo2005)
646 : CASE DEFAULT
647 11585 : CPABORT("Unknown FFT library specified")
648 : END SELECT
649 :
650 0 : SELECT CASE (i_dgemm)
651 : CASE (do_dgemm_spla)
652 0 : globenv%default_dgemm_library = "SPLA"
653 : CASE (do_dgemm_blas)
654 11585 : globenv%default_dgemm_library = "BLAS"
655 : CASE DEFAULT
656 11585 : CPABORT("Unknown DGEMM library specified")
657 : END SELECT
658 :
659 11585 : IF (globenv%run_type_id == 0) THEN
660 0 : SELECT CASE (globenv%prog_name_id)
661 : CASE (do_farming, do_test)
662 0 : globenv%run_type_id = none_run
663 : CASE (do_cp2k)
664 0 : IF (nforce_eval /= 1) THEN
665 : ! multiple force_eval corresponds at the moment to RESPA calculations only
666 : ! default MD
667 0 : globenv%run_type_id = mol_dyn_run
668 : ELSE
669 0 : CALL section_vals_val_get(force_env_sections, "METHOD", i_val=method_name_id)
670 0 : SELECT CASE (method_name_id)
671 : CASE (do_fist)
672 0 : globenv%run_type_id = mol_dyn_run
673 : CASE (do_eip)
674 0 : globenv%run_type_id = mol_dyn_run
675 : CASE (do_qs)
676 0 : globenv%run_type_id = energy_run
677 : CASE (do_sirius)
678 0 : globenv%run_type_id = energy_run
679 : END SELECT
680 : END IF
681 : END SELECT
682 : END IF
683 :
684 11585 : IF (globenv%prog_name_id == do_farming .AND. globenv%run_type_id /= none_run) THEN
685 0 : CPABORT("FARMING program supports only NONE as run type")
686 : END IF
687 :
688 11585 : IF (globenv%prog_name_id == do_test .AND. globenv%run_type_id /= none_run) THEN
689 0 : CPABORT("TEST program supports only NONE as run type")
690 : END IF
691 :
692 11585 : CALL m_memory_details(MemTotal, MemFree, Buffers, Cached, Slab, SReclaimable, MemLikelyFree)
693 11585 : MemTotal_avr = MemTotal
694 11585 : MemFree_avr = MemFree
695 11585 : Buffers_avr = Buffers
696 11585 : Cached_avr = Cached
697 11585 : Slab_avr = Slab
698 11585 : SReclaimable_avr = SReclaimable
699 11585 : MemLikelyFree_avr = MemLikelyFree
700 11585 : CALL para_env%sum(MemTotal_avr); MemTotal_avr = MemTotal_avr/para_env%num_pe/1024
701 11585 : CALL para_env%sum(MemFree_avr); MemFree_avr = MemFree_avr/para_env%num_pe/1024
702 11585 : CALL para_env%sum(Buffers_avr); Buffers_avr = Buffers_avr/para_env%num_pe/1024
703 11585 : CALL para_env%sum(Cached_avr); Cached_avr = Cached_avr/para_env%num_pe/1024
704 11585 : CALL para_env%sum(Slab_avr); Slab_avr = Slab_avr/para_env%num_pe/1024
705 11585 : CALL para_env%sum(SReclaimable_avr); SReclaimable_avr = SReclaimable_avr/para_env%num_pe/1024
706 11585 : CALL para_env%sum(MemLikelyFree_avr); MemLikelyFree_avr = MemLikelyFree_avr/para_env%num_pe/1024
707 :
708 11585 : MemTotal_min = -MemTotal
709 11585 : MemFree_min = -MemFree
710 11585 : Buffers_min = -Buffers
711 11585 : Cached_min = -Cached
712 11585 : Slab_min = -Slab
713 11585 : SReclaimable_min = -SReclaimable
714 11585 : MemLikelyFree_min = -MemLikelyFree
715 11585 : CALL para_env%max(MemTotal_min); MemTotal_min = -MemTotal_min/1024
716 11585 : CALL para_env%max(MemFree_min); MemFree_min = -MemFree_min/1024
717 11585 : CALL para_env%max(Buffers_min); Buffers_min = -Buffers_min/1024
718 11585 : CALL para_env%max(Cached_min); Cached_min = -Cached_min/1024
719 11585 : CALL para_env%max(Slab_min); Slab_min = -Slab_min/1024
720 11585 : CALL para_env%max(SReclaimable_min); SReclaimable_min = -SReclaimable_min/1024
721 11585 : CALL para_env%max(MemLikelyFree_min); MemLikelyFree_min = -MemLikelyFree_min/1024
722 :
723 11585 : MemTotal_max = MemTotal
724 11585 : MemFree_max = MemFree
725 11585 : Buffers_max = Buffers
726 11585 : Cached_max = Cached
727 11585 : Slab_max = Slab
728 11585 : SReclaimable_max = SReclaimable
729 11585 : MemLikelyFree_max = MemLikelyFree
730 11585 : CALL para_env%max(MemTotal_max); MemTotal_max = MemTotal_max/1024
731 11585 : CALL para_env%max(MemFree_max); MemFree_max = MemFree_max/1024
732 11585 : CALL para_env%max(Buffers_max); Buffers_max = Buffers_max/1024
733 11585 : CALL para_env%max(Cached_max); Cached_max = Cached_max/1024
734 11585 : CALL para_env%max(Slab_max); Slab_max = Slab_max/1024
735 11585 : CALL para_env%max(SReclaimable_max); SReclaimable_max = SReclaimable_max/1024
736 11585 : CALL para_env%max(MemLikelyFree_max); MemLikelyFree_max = MemLikelyFree_max/1024
737 :
738 11585 : MemTotal = MemTotal/1024
739 11585 : MemFree = MemFree/1024
740 11585 : Buffers = Buffers/1024
741 11585 : Cached = Cached/1024
742 11585 : Slab = Slab/1024
743 11585 : SReclaimable = SReclaimable/1024
744 11585 : MemLikelyFree = MemLikelyFree/1024
745 :
746 11585 : node_count = 1
747 : ! Print a list of all started processes
748 11585 : IF (do_echo_all_hosts) THEN
749 2 : CALL echo_all_hosts(para_env, output_unit)
750 :
751 : ! Print the number of processes per host
752 2 : CALL echo_all_process_host(para_env, output_unit, node_count)
753 : ELSE ! no echo
754 11583 : CALL echo_all_process_host(para_env, 0, node_count)
755 : END IF
756 :
757 11585 : num_threads = 1
758 11585 : !$ num_threads = omp_get_max_threads()
759 11585 : IF (output_unit > 0) THEN
760 5898 : WRITE (UNIT=output_unit, FMT=*)
761 5898 : CALL multiple_fe_list(force_env_sections, root_section, i_force_eval, nforce_eval)
762 11743 : DO iforce_eval = 1, nforce_eval
763 : dft_section => section_vals_get_subs_vals3(force_env_sections, "DFT", &
764 5845 : i_rep_section=i_force_eval(iforce_eval))
765 : qmmm_section => section_vals_get_subs_vals3(force_env_sections, "QMMM", &
766 5845 : i_rep_section=i_force_eval(iforce_eval))
767 : CALL section_vals_val_get(dft_section, "BASIS_SET_FILE_NAME", &
768 5845 : c_val=basis_set_file_name)
769 : CALL section_vals_val_get(dft_section, "POTENTIAL_FILE_NAME", &
770 5845 : c_val=potential_file_name)
771 :
772 : CALL section_vals_val_get(qmmm_section, "MM_POTENTIAL_FILE_NAME", &
773 5845 : c_val=mm_potential_file_name)
774 : ! SUBSYS - If any
775 : subsys_section => section_vals_get_subs_vals3(force_env_sections, "SUBSYS", &
776 5845 : i_rep_section=i_force_eval(iforce_eval))
777 5845 : CALL section_vals_get(subsys_section, explicit=explicit)
778 5845 : coord_file_name = "__STD_INPUT__"
779 5845 : IF (explicit) THEN
780 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
781 5730 : n_rep_val=n_rep_val)
782 5730 : IF (n_rep_val == 1) THEN
783 : CALL section_vals_val_get(subsys_section, "TOPOLOGY%COORD_FILE_NAME", &
784 978 : c_val=coord_file_name)
785 : END IF
786 : END IF
787 5845 : CALL integer_to_string(i_force_eval(iforce_eval), env_num)
788 :
789 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A)") &
790 5845 : start_section_label//"| Force Environment number", &
791 5845 : ADJUSTR(env_num(:40)), &
792 5845 : start_section_label//"| Basis set file name", &
793 5845 : ADJUSTR(basis_set_file_name(:40)), &
794 5845 : start_section_label//"| Potential file name", &
795 5845 : ADJUSTR(potential_file_name(:40)), &
796 5845 : start_section_label//"| MM Potential file name", &
797 5845 : ADJUSTR(mm_potential_file_name(:40)), &
798 5845 : start_section_label//"| Coordinate file name", &
799 23433 : ADJUSTR(coord_file_name(:40))
800 : END DO
801 5898 : DEALLOCATE (i_force_eval)
802 :
803 5898 : NULLIFY (enum1, enum2, keyword, section)
804 5898 : CALL create_global_section(section)
805 5898 : keyword => section_get_keyword(section, "PROGRAM_NAME")
806 5898 : CALL keyword_get(keyword, enum=enum1)
807 5898 : keyword => section_get_keyword(section, "RUN_TYPE")
808 5898 : CALL keyword_get(keyword, enum=enum2)
809 :
810 : WRITE (UNIT=output_unit, FMT="(T2,A,T41,A40)") &
811 5898 : start_section_label//"| Method name", &
812 5898 : ADJUSTR(TRIM(enum_i2c(enum1, globenv%prog_name_id))), &
813 5898 : start_section_label//"| Project name", &
814 5898 : ADJUSTR(project_name(:40)), &
815 5898 : start_section_label//"| Run type", &
816 5898 : ADJUSTR(TRIM(enum_i2c(enum2, globenv%run_type_id))), &
817 5898 : start_section_label//"| FFT library", &
818 5898 : ADJUSTR(globenv%default_fft_library(:40)), &
819 5898 : start_section_label//"| Diagonalization library", &
820 5898 : ADJUSTR(globenv%diag_library(:40)), &
821 5898 : start_section_label//"| Cholesky decomposition library", &
822 5898 : ADJUSTR(globenv%cholesky_library(:40)), &
823 5898 : start_section_label//"| DGEMM library", &
824 11796 : ADJUSTR(globenv%default_dgemm_library(:40))
825 :
826 5898 : IF (globenv%diag_library == "ELPA") THEN
827 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
828 5794 : start_section_label//"| Minimum number of eigenvectors for ELPA usage", &
829 11588 : globenv%elpa_neigvec_min
830 : END IF
831 :
832 5898 : IF (globenv%diag_library == "DLAF") THEN
833 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
834 0 : start_section_label//"| Minimum number of eigenvectors for DLAF usage", &
835 0 : globenv%dlaf_neigvec_min
836 : END IF
837 :
838 5898 : IF (globenv%diag_library == "cuSOLVER" .OR. globenv%diag_library == "ScaLAPACK" .OR. &
839 : globenv%diag_library == "DLAF") THEN
840 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,L10)") &
841 104 : start_section_label//"| Direct generalized diagonalization requested", &
842 208 : globenv%direct_generalized_diagonalization
843 : END IF
844 :
845 5898 : IF (globenv%diag_library == "cuSOLVER") THEN
846 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
847 0 : start_section_label//"| Minimum matrix size for cuSOLVER diagonalization", &
848 0 : cusolver_n_min
849 : END IF
850 :
851 5898 : IF (globenv%cholesky_library == "DLAF") THEN
852 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
853 0 : start_section_label//"| Minimum matrix size for Cholesky decomposition with DLAF", &
854 0 : globenv%dlaf_cholesky_n_min
855 : END IF
856 :
857 : #if defined(__CHECK_DIAG)
858 : ! Perform default check if no threshold value has been specified explicitly
859 : IF (globenv%eps_check_diag < 0.0_dp) THEN
860 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
861 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
862 : eps_check_diag_default
863 : ELSE
864 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
865 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
866 : globenv%eps_check_diag
867 : END IF
868 : #else
869 5898 : IF (globenv%eps_check_diag < 0.0_dp) THEN
870 : WRITE (UNIT=output_unit, FMT="(T2,A,T73,A)") &
871 5887 : start_section_label//"| Orthonormality check for eigenvectors", &
872 11774 : "DISABLED"
873 : ELSE
874 : WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
875 11 : start_section_label//"| Orthonormality check for eigenvectors enabled", &
876 22 : globenv%eps_check_diag
877 : END IF
878 : #endif
879 5898 : CALL section_release(section)
880 :
881 0 : SELECT CASE (cp_fm_get_mm_type())
882 : CASE (do_scalapack)
883 : WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
884 0 : start_section_label//"| Matrix multiplication library", "ScaLAPACK"
885 : CASE (do_cosma)
886 : WRITE (UNIT=output_unit, FMT="(T2,A,T76,A)") &
887 5898 : start_section_label//"| Matrix multiplication library", "COSMA"
888 : END SELECT
889 :
890 5898 : CALL section_vals_val_get(global_section, "ALLTOALL_SGL", l_val=ata)
891 : WRITE (UNIT=output_unit, FMT="(T2,A,T80,L1)") &
892 5898 : start_section_label//"| All-to-all communication in single precision", ata
893 :
894 153 : SELECT CASE (print_level)
895 : CASE (silent_print_level)
896 153 : print_level_string = "SILENT"
897 : CASE (low_print_level)
898 2922 : print_level_string = " LOW"
899 : CASE (medium_print_level)
900 2758 : print_level_string = "MEDIUM"
901 : CASE (high_print_level)
902 39 : print_level_string = " HIGH"
903 : CASE (debug_print_level)
904 26 : print_level_string = " DEBUG"
905 : CASE DEFAULT
906 5898 : CPABORT("Unknown print_level")
907 : END SELECT
908 :
909 5898 : CALL section_vals_val_get(global_section, "GRID%BACKEND", i_val=i_grid_backend)
910 5888 : SELECT CASE (i_grid_backend)
911 : CASE (GRID_BACKEND_AUTO)
912 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
913 5888 : start_section_label//"| Grid backend", "AUTO"
914 : CASE (GRID_BACKEND_CPU)
915 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
916 4 : start_section_label//"| Grid backend", "CPU"
917 : CASE (GRID_BACKEND_DGEMM)
918 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
919 4 : start_section_label//"| Grid backend", "DGEMM"
920 : CASE (GRID_BACKEND_GPU)
921 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
922 0 : start_section_label//"| Grid backend", "GPU"
923 : CASE (GRID_BACKEND_REF)
924 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
925 5898 : start_section_label//"| Grid backend", "REF"
926 : END SELECT
927 :
928 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,A6)") &
929 5898 : start_section_label//"| Global print level", print_level_string
930 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,L6)") &
931 5898 : start_section_label//"| MPI I/O enabled", flag
932 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
933 5898 : start_section_label//"| Total number of message passing processes", &
934 5898 : para_env%num_pe, &
935 5898 : start_section_label//"| Number of distributed systems (nodes)", &
936 5898 : node_count, &
937 5898 : start_section_label//"| Number of threads for this process", &
938 5898 : num_threads, &
939 11796 : start_section_label//"| This output is from process", para_env%mepos
940 :
941 5898 : CALL m_omp_get_stacksize(omp_stacksize)
942 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
943 5898 : start_section_label//"| OpenMP stack size per thread (OMP_STACKSIZE)", &
944 11796 : ADJUSTR(omp_stacksize)
945 :
946 5898 : IF (0 <= m_omp_trace_issues()) THEN ! only show in header if enabled
947 : WRITE (UNIT=output_unit, FMT="(T2,A,T68,A13)") &
948 0 : start_section_label//"| OpenMP issue trace (CP2K_OMP_TRACE)", &
949 0 : "enabled"
950 : END IF
951 :
952 5898 : CALL m_cpuinfo(model_name)
953 : WRITE (UNIT=output_unit, FMT="(T2,A,T30,A51)") &
954 5898 : start_section_label//"| CPU model name", ADJUSTR(TRIM(model_name))
955 :
956 5898 : cpuid = m_cpuid()
957 5898 : cpuid_static = m_cpuid_static()
958 :
959 5898 : IF ((cpuid > 0) .OR. (cpuid_static > 0)) THEN
960 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
961 5898 : start_section_label//"| CPUID", cpuid
962 5898 : IF (cpuid /= cpuid_static) THEN
963 : WRITE (UNIT=output_unit, FMT="(T2,A,T75,I6)") &
964 5898 : start_section_label//"| Compiled for CPUID", cpuid_static
965 : END IF
966 : END IF
967 :
968 : ! filter cpuids by vlen to show more relevant information
969 5898 : IF (m_cpuid_vlen(cpuid_static) < m_cpuid_vlen(cpuid)) THEN
970 : ! base/machine_cpuid.c relies on the (same) target flags as the Fortran code
971 : CALL cp_hint(__LOCATION__, "The compiler target ("// &
972 : TRIM(m_cpuid_name(cpuid_static))//") used to build this binary does "// &
973 : "not enable all instruction-set extensions available on this CPU ("// &
974 : TRIM(m_cpuid_name(cpuid))//"). Consider reconfiguring and rebuilding "// &
975 5898 : "CP2K for this target system to enable them.")
976 : END IF
977 :
978 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
979 5898 : "MEMORY| system memory details [Kb]"
980 : WRITE (UNIT=output_unit, FMT="(T2,A23,4A14)") &
981 5898 : "MEMORY| ", "rank 0", "min", "max", "average"
982 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
983 5898 : "MEMORY| MemTotal ", memtotal, memtotal_min, memtotal_max, memtotal_avr
984 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
985 5898 : "MEMORY| MemFree ", memFree, memfree_min, memfree_max, memfree_avr
986 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
987 5898 : "MEMORY| Buffers ", Buffers, Buffers_min, Buffers_max, Buffers_avr
988 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
989 5898 : "MEMORY| Cached ", Cached, Cached_min, Cached_max, Cached_avr
990 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
991 5898 : "MEMORY| Slab ", Slab, Slab_min, Slab_max, Slab_avr
992 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
993 5898 : "MEMORY| SReclaimable ", SReclaimable, SReclaimable_min, SReclaimable_max, &
994 11796 : SReclaimable_avr
995 : WRITE (UNIT=output_unit, FMT="(T2,A23,4I14)") &
996 5898 : "MEMORY| MemLikelyFree ", MemLikelyFree, MemLikelyFree_min, MemLikelyFree_max, &
997 11796 : MemLikelyFree_avr
998 5898 : WRITE (UNIT=output_unit, FMT='()')
999 :
1000 : END IF
1001 :
1002 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
1003 11585 : "PROGRAM_RUN_INFO")
1004 :
1005 11585 : END SUBROUTINE read_global_section
1006 :
1007 : ! **************************************************************************************************
1008 : !> \brief ...
1009 : !> \param root_section ...
1010 : !> \param para_env ...
1011 : !> \param globenv ...
1012 : !> \par History
1013 : !> 2-Dec-2000 (JGH) added default fft library
1014 : !> \author JGH,MK
1015 : ! **************************************************************************************************
1016 11585 : SUBROUTINE read_cp2k_section(root_section, para_env, globenv)
1017 :
1018 : TYPE(section_vals_type), POINTER :: root_section
1019 : TYPE(mp_para_env_type), POINTER :: para_env
1020 : TYPE(global_environment_type), POINTER :: globenv
1021 :
1022 : INTEGER :: output_unit
1023 : TYPE(cp_logger_type), POINTER :: logger
1024 : TYPE(section_vals_type), POINTER :: global_section
1025 :
1026 11585 : global_section => section_vals_get_subs_vals(root_section, "GLOBAL")
1027 11585 : CALL read_global_section(root_section, para_env, globenv)
1028 11585 : logger => cp_get_default_logger()
1029 : output_unit = cp_print_key_unit_nr(logger, global_section, "PROGRAM_RUN_INFO", &
1030 11585 : extension=".log")
1031 :
1032 11585 : CALL integral_setup_library(global_section)
1033 11585 : CALL fft_setup_library(globenv, global_section)
1034 11585 : CALL diag_setup_library(globenv, global_section)
1035 :
1036 : ! Run a one-time correctness check of the ELPA complex kernels if they may be used.
1037 11585 : IF (diag_type == FM_DIAG_TYPE_ELPA .AND. diag_lib_explicit) THEN
1038 32 : CALL check_elpa_c_kernel_correctness(para_env)
1039 : END IF
1040 :
1041 : CALL cp_print_key_finished_output(output_unit, logger, global_section, &
1042 11585 : "PROGRAM_RUN_INFO")
1043 :
1044 11585 : END SUBROUTINE read_cp2k_section
1045 :
1046 : ! **************************************************************************************************
1047 : !> \brief Resolve preferred integral libraries against the compiled-in backends.
1048 : !> \param global_section ...
1049 : ! **************************************************************************************************
1050 34755 : SUBROUTINE integral_setup_library(global_section)
1051 : TYPE(section_vals_type), POINTER :: global_section
1052 :
1053 : INTEGER :: coulomb2_library, coulomb3_library
1054 : LOGICAL :: fallback_applied
1055 :
1056 : CALL section_vals_val_get(global_section, "PREFERRED_INTEGRAL_LIBRARY%COULOMB_2C", &
1057 11585 : i_val=coulomb2_library)
1058 : CALL section_vals_val_get(global_section, "PREFERRED_INTEGRAL_LIBRARY%COULOMB_3C", &
1059 11585 : i_val=coulomb3_library)
1060 11585 : CALL integral_library_init(coulomb2_library, coulomb3_library, fallback_applied)
1061 :
1062 11585 : IF (fallback_applied) THEN
1063 : CALL cp_warn(__LOCATION__, &
1064 : "Integral library Libint is not available. "// &
1065 0 : "The native integral library is used as fallback.")
1066 : END IF
1067 :
1068 11585 : END SUBROUTINE integral_setup_library
1069 :
1070 : ! **************************************************************************************************
1071 : !> \brief check FFT preferred library availability, if not switch
1072 : !> \param globenv ...
1073 : !> \param global_section ...
1074 : !> \par History
1075 : !> 2-Dec-2000 (JGH) added default fft library
1076 : !> Nov-2013 (MI) refactoring
1077 : !> \author JGH,MK
1078 : ! **************************************************************************************************
1079 11585 : SUBROUTINE fft_setup_library(globenv, global_section)
1080 :
1081 : TYPE(global_environment_type), POINTER :: globenv
1082 : TYPE(section_vals_type), POINTER :: global_section
1083 :
1084 : CHARACTER(LEN=3*default_string_length) :: message
1085 : COMPLEX(KIND=dp), DIMENSION(4, 4, 4) :: zz
1086 : INTEGER :: stat
1087 : INTEGER, DIMENSION(3) :: n
1088 : LOGICAL :: try_fftw
1089 :
1090 46340 : n(:) = 4
1091 11585 : zz(:, :, :) = 0.0_dp
1092 :
1093 : ! Setup the FFT library
1094 : ! If the user has specified PREFERRED_FFT_LIBRARY try that first (default FFTW3)
1095 : ! If that one is not available, try FFTW3 (unless it has been tried already)
1096 : ! If FFTW3 is not available use FFTSG
1097 :
1098 11585 : IF (globenv%default_fft_library == "FFTW3") THEN
1099 : try_fftw = .FALSE.
1100 : ELSE
1101 10 : try_fftw = .TRUE.
1102 : END IF
1103 :
1104 : ! Initialize FFT library with the user's preferred FFT library
1105 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1106 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1107 : pool_limit=globenv%fft_pool_scratch_limit, &
1108 : wisdom_file=globenv%fftw_wisdom_file_name, &
1109 11585 : plan_style=globenv%fftw_plan_type)
1110 :
1111 : ! Check for FFT library
1112 11585 : CALL fft3d(FWFFT, n, zz, status=stat)
1113 11585 : IF (stat /= 0) THEN
1114 0 : IF (try_fftw) THEN
1115 : message = "FFT library "//TRIM(globenv%default_fft_library)// &
1116 0 : " is not available. Trying FFT library FFTW3."
1117 0 : CPWARN(TRIM(message))
1118 0 : globenv%default_fft_library = "FFTW3"
1119 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1120 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1121 : pool_limit=globenv%fft_pool_scratch_limit, &
1122 : wisdom_file=globenv%fftw_wisdom_file_name, &
1123 0 : plan_style=globenv%fftw_plan_type)
1124 :
1125 0 : CALL fft3d(FWFFT, n, zz, status=stat)
1126 : END IF
1127 0 : IF (stat /= 0) THEN
1128 : message = "FFT library "//TRIM(globenv%default_fft_library)// &
1129 0 : " is not available. Trying FFT library FFTSG."
1130 0 : CPWARN(TRIM(message))
1131 0 : globenv%default_fft_library = "FFTSG"
1132 : CALL init_fft(fftlib=TRIM(globenv%default_fft_library), &
1133 : alltoall=section_get_lval(global_section, "ALLTOALL_SGL"), &
1134 : pool_limit=globenv%fft_pool_scratch_limit, &
1135 : wisdom_file=globenv%fftw_wisdom_file_name, &
1136 0 : plan_style=globenv%fftw_plan_type)
1137 :
1138 0 : CALL fft3d(FWFFT, n, zz, status=stat)
1139 0 : IF (stat /= 0) THEN
1140 0 : CPABORT("FFT library FFTSG does not work. No FFT library available.")
1141 : END IF
1142 : END IF
1143 : END IF
1144 :
1145 11585 : END SUBROUTINE fft_setup_library
1146 :
1147 : ! **************************************************************************************************
1148 : !> \brief availability diagonalizatioon library
1149 : !>
1150 : !> \param globenv ...
1151 : !> \param global_section ...
1152 : !> \author MI
1153 : ! **************************************************************************************************
1154 11585 : SUBROUTINE diag_setup_library(globenv, global_section)
1155 : TYPE(global_environment_type), POINTER :: globenv
1156 : TYPE(section_vals_type), POINTER :: global_section
1157 :
1158 : LOGICAL :: diag_lib_explicit, fallback_applied
1159 :
1160 11585 : CALL section_vals_val_get(global_section, "PREFERRED_DIAG_LIBRARY", explicit=diag_lib_explicit)
1161 :
1162 : CALL diag_init(diag_lib=TRIM(globenv%diag_library), &
1163 : fallback_applied=fallback_applied, &
1164 : diag_lib_explicit_input=diag_lib_explicit, &
1165 : elpa_kernel=globenv%k_elpa, &
1166 : elpa_c_kernel=globenv%k_elpa_c, &
1167 : elpa_neigvec_min_input=globenv%elpa_neigvec_min, &
1168 : elpa_qr=globenv%elpa_qr, &
1169 : elpa_print=globenv%elpa_print, &
1170 : elpa_one_stage=globenv%elpa_one_stage, &
1171 : dlaf_neigvec_min_input=globenv%dlaf_neigvec_min, &
1172 : eps_check_diag_input=globenv%eps_check_diag, &
1173 : direct_generalized_diagonalization_input= &
1174 11585 : globenv%direct_generalized_diagonalization)
1175 :
1176 11585 : IF (fallback_applied) THEN
1177 : CALL cp_warn(__LOCATION__, &
1178 : "Diagonalization library "//TRIM(globenv%diag_library)//" is "// &
1179 0 : "not available. The ScaLAPACK library is used as fallback.")
1180 : END IF
1181 :
1182 11585 : END SUBROUTINE diag_setup_library
1183 :
1184 : ! **************************************************************************************************
1185 : !> \brief ...
1186 : !> \param glob_section ...
1187 : ! **************************************************************************************************
1188 57925 : SUBROUTINE fm_setup(glob_section)
1189 : TYPE(section_vals_type), POINTER :: glob_section
1190 :
1191 : INTEGER :: mm_type, ncb, nrb
1192 : LOGICAL :: force_me
1193 : TYPE(section_vals_type), POINTER :: fm_section
1194 :
1195 11585 : fm_section => section_vals_get_subs_vals(glob_section, "FM")
1196 :
1197 11585 : CALL section_vals_val_get(fm_section, "NROW_BLOCKS", i_val=nrb)
1198 11585 : CALL section_vals_val_get(fm_section, "NCOL_BLOCKS", i_val=ncb)
1199 11585 : CALL section_vals_val_get(fm_section, "FORCE_BLOCK_SIZE", l_val=force_me)
1200 11585 : CALL cp_fm_struct_config(nrow_block=nrb, ncol_block=ncb, force_block=force_me)
1201 :
1202 11585 : CALL section_vals_val_get(fm_section, "TYPE_OF_MATRIX_MULTIPLICATION", i_val=mm_type)
1203 11585 : CALL cp_fm_setup(mm_type)
1204 :
1205 11585 : END SUBROUTINE fm_setup
1206 :
1207 : ! **************************************************************************************************
1208 : !> \brief ...
1209 : !> \param glob_section ...
1210 : ! **************************************************************************************************
1211 11585 : SUBROUTINE dgemm_setup(glob_section)
1212 : TYPE(section_vals_type), POINTER :: glob_section
1213 :
1214 : INTEGER :: dgemm_type
1215 :
1216 11585 : CALL section_vals_val_get(glob_section, "PREFERRED_DGEMM_LIBRARY", i_val=dgemm_type)
1217 :
1218 11585 : CALL local_gemm_set_library(dgemm_type)
1219 :
1220 11585 : END SUBROUTINE dgemm_setup
1221 :
1222 : ! **************************************************************************************************
1223 : !> \brief Parses the input section used to define the heuristic rules which determine if
1224 : !> a FM matrix should be redistributed before diagonalizing it.
1225 : !> \param glob_section the global input section
1226 : !> \author Nico Holmberg [01.2018]
1227 : ! **************************************************************************************************
1228 57925 : SUBROUTINE fm_diag_rules_setup(glob_section)
1229 : TYPE(section_vals_type), POINTER :: glob_section
1230 :
1231 : INTEGER :: a, x
1232 : LOGICAL :: elpa_force_redistribute, should_print
1233 : TYPE(section_vals_type), POINTER :: section
1234 :
1235 11585 : section => section_vals_get_subs_vals(glob_section, "FM_DIAG_SETTINGS")
1236 :
1237 11585 : CALL section_vals_val_get(section, "PARAMETER_A", i_val=a)
1238 11585 : CALL section_vals_val_get(section, "PARAMETER_X", i_val=x)
1239 11585 : CALL section_vals_val_get(section, "PRINT_FM_REDISTRIBUTE", l_val=should_print)
1240 11585 : CALL section_vals_val_get(section, "ELPA_FORCE_REDISTRIBUTE", l_val=elpa_force_redistribute)
1241 :
1242 11585 : CALL cp_fm_redistribute_init(a, x, should_print, elpa_force_redistribute)
1243 :
1244 11585 : END SUBROUTINE fm_diag_rules_setup
1245 : ! **************************************************************************************************
1246 : !> \brief reads the Walltime also in format HH:MM:SS
1247 : !> \param section ...
1248 : !> \param keyword_name ...
1249 : !> \param walltime ...
1250 : !> \par History
1251 : !> none
1252 : !> \author Mandes
1253 : ! **************************************************************************************************
1254 11605 : SUBROUTINE cp2k_get_walltime(section, keyword_name, walltime)
1255 : TYPE(section_vals_type), POINTER :: section
1256 : CHARACTER(LEN=*), INTENT(in) :: keyword_name
1257 : REAL(KIND=dp), INTENT(out) :: walltime
1258 :
1259 : CHARACTER(LEN=1) :: c1, c2
1260 : CHARACTER(LEN=100) :: txt
1261 : INTEGER :: hours, ierr, minutes, n, seconds
1262 :
1263 11605 : CALL section_vals_val_get(section, keyword_name, c_val=txt)
1264 11605 : n = LEN_TRIM(txt)
1265 :
1266 11605 : IF (n == 0) THEN
1267 11374 : walltime = -1.0_dp
1268 231 : ELSE IF (INDEX(txt, ":") == 0) THEN
1269 179 : READ (txt(1:n), FMT=*, IOSTAT=ierr) walltime
1270 179 : IF (ierr /= 0) CPABORT('Could not parse WALLTIME: "'//txt(1:n)//'"')
1271 : ELSE
1272 52 : READ (txt(1:n), FMT="(I2,A1,I2,A1,I2)", IOSTAT=ierr) hours, c1, minutes, c2, seconds
1273 52 : IF (n /= 8 .OR. ierr /= 0 .OR. c1 /= ":" .OR. c2 /= ":") THEN
1274 0 : CPABORT('Could not parse WALLTIME: "'//txt(1:n)//'"')
1275 : END IF
1276 52 : walltime = 3600.0_dp*REAL(hours, dp) + 60.0_dp*REAL(minutes, dp) + REAL(seconds, dp)
1277 : END IF
1278 11605 : END SUBROUTINE cp2k_get_walltime
1279 :
1280 : ! **************************************************************************************************
1281 : !> \brief Writes final timings and banner for CP2K
1282 : !> \param root_section ...
1283 : !> \param para_env ...
1284 : !> \param globenv ...
1285 : !> \param wdir ...
1286 : !> \param q_finalize ...
1287 : !> \par History
1288 : !> none
1289 : !> \author JGH,MK
1290 : !> \note
1291 : !> The following routines need to be synchronized wrt. adding/removing
1292 : !> of the default environments (logging, performance,error):
1293 : !> environment:cp2k_init, environment:cp2k_finalize,
1294 : !> f77_interface:f_env_add_defaults, f77_interface:f_env_rm_defaults,
1295 : !> f77_interface:create_force_env, f77_interface:destroy_force_env
1296 : ! **************************************************************************************************
1297 23170 : SUBROUTINE cp2k_finalize(root_section, para_env, globenv, wdir, q_finalize)
1298 :
1299 : TYPE(section_vals_type), POINTER :: root_section
1300 : TYPE(mp_para_env_type), POINTER :: para_env
1301 : TYPE(global_environment_type), POINTER :: globenv
1302 : CHARACTER(LEN=*), OPTIONAL :: wdir
1303 : LOGICAL, INTENT(IN), OPTIONAL :: q_finalize
1304 :
1305 : CHARACTER(LEN=default_path_length) :: cg_filename
1306 : INTEGER :: cg_mode, iw, unit_exit
1307 : LOGICAL :: delete_it, do_finalize, report_maxloc, &
1308 : sort_by_self_time
1309 : REAL(KIND=dp) :: r_timings
1310 : TYPE(cp_logger_type), POINTER :: logger
1311 :
1312 : ! Look if we inherited a failure, more care is needed if so
1313 : ! i.e. the input is most likely not available
1314 : ! Set flag if this is a development version
1315 :
1316 11585 : do_finalize = .TRUE.
1317 11585 : IF (PRESENT(q_finalize)) do_finalize = q_finalize
1318 : ! Clean up
1319 11585 : NULLIFY (logger)
1320 11585 : logger => cp_get_default_logger()
1321 11585 : IF (do_finalize) THEN
1322 11375 : CALL deallocate_spherical_harmonics()
1323 11375 : CALL deallocate_orbital_pointers()
1324 11375 : CALL deallocate_md_ftable()
1325 11375 : CALL diag_finalize()
1326 : ! the LibXC functional objects are kept alive across calculations
1327 11375 : CALL libxc_release_workers()
1328 : ! finalize the fft (i.e. writes the wisdom if FFTW3 )
1329 11375 : CALL finalize_fft(para_env, globenv%fftw_wisdom_file_name)
1330 11375 : CALL finalize_libvori()
1331 : END IF
1332 :
1333 : ! Write message passing performance info
1334 :
1335 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1336 11585 : extension=".log")
1337 11585 : CALL describe_mp_perf_env(iw)
1338 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1339 11585 : "GLOBAL%PROGRAM_RUN_INFO")
1340 :
1341 11585 : CALL collect_citations_from_ranks(para_env)
1342 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%REFERENCES", &
1343 11585 : extension=".Log")
1344 11585 : IF (iw > 0) THEN
1345 5890 : WRITE (UNIT=iw, FMT="(/,T2,A)") REPEAT("-", 79)
1346 5890 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1347 5890 : WRITE (UNIT=iw, FMT="(T2,A,T30,A,T80,A)") "-", "R E F E R E N C E S", "-"
1348 5890 : WRITE (UNIT=iw, FMT="(T2,A,T80,A)") "-", "-"
1349 5890 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1350 5890 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1351 5890 : WRITE (UNIT=iw, FMT="(T2,A)") TRIM(cp2k_version)//", the CP2K developers group ("//TRIM(cp2k_year)//")."
1352 5890 : WRITE (UNIT=iw, FMT="(T2,A)") "CP2K is freely available from "//TRIM(cp2k_home)//" ."
1353 5890 : WRITE (UNIT=iw, FMT="(T2,A)") ""
1354 5890 : CALL print_cited_references(unit=iw)
1355 : END IF
1356 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1357 11585 : "GLOBAL%REFERENCES")
1358 :
1359 11585 : CALL timestop(globenv%handle) ! corresponding the "CP2K" in cp2k_init
1360 :
1361 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%TIMINGS", &
1362 11585 : extension=".Log")
1363 11585 : r_timings = section_get_rval(root_section, "GLOBAL%TIMINGS%THRESHOLD")
1364 11585 : sort_by_self_time = section_get_lval(root_section, "GLOBAL%TIMINGS%SORT_BY_SELF_TIME")
1365 11585 : report_maxloc = section_get_lval(root_section, "GLOBAL%TIMINGS%REPORT_MAXLOC")
1366 11585 : IF (m_energy() /= 0.0_dp) THEN
1367 0 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_energy, report_maxloc, para_env)
1368 : END IF
1369 11585 : CALL timings_report_print(iw, r_timings, sort_by_self_time, cost_type_time, report_maxloc, para_env)
1370 :
1371 : ! Write the callgraph, if desired by user
1372 11585 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH", i_val=cg_mode)
1373 11585 : IF (cg_mode /= CALLGRAPH_NONE) THEN
1374 2 : CALL section_vals_val_get(root_section, "GLOBAL%CALLGRAPH_FILE_NAME", c_val=cg_filename)
1375 2 : IF (LEN_TRIM(cg_filename) == 0) cg_filename = TRIM(logger%iter_info%project_name)
1376 2 : IF (cg_mode == CALLGRAPH_ALL) THEN
1377 : !incorporate mpi-rank into filename
1378 0 : cg_filename = TRIM(cg_filename)//"_"//TRIM(ADJUSTL(cp_to_string(para_env%mepos)))
1379 : END IF
1380 2 : IF (iw > 0) THEN
1381 : WRITE (UNIT=iw, FMT="(T2,3X,A)") &
1382 1 : "Writing callgraph to: "//TRIM(cg_filename)//".callgraph"
1383 : WRITE (UNIT=iw, FMT="(/,T2,A)") &
1384 1 : "-------------------------------------------------------------------------------"
1385 : END IF
1386 2 : IF (cg_mode == CALLGRAPH_ALL .OR. para_env%is_source()) THEN
1387 1 : CALL timings_report_callgraph(TRIM(cg_filename)//".callgraph")
1388 : END IF
1389 : END IF
1390 :
1391 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1392 11585 : "GLOBAL%TIMINGS")
1393 :
1394 11585 : CALL rm_mp_perf_env()
1395 11585 : CALL rm_timer_env()
1396 :
1397 11585 : IF (para_env%is_source()) THEN
1398 : iw = cp_print_key_unit_nr(logger, root_section, "GLOBAL%PROGRAM_RUN_INFO", &
1399 5898 : extension=".log")
1400 :
1401 : ! Deleting (if existing) the external EXIT files
1402 5898 : delete_it = .FALSE.
1403 5898 : INQUIRE (FILE="EXIT", EXIST=delete_it)
1404 5898 : IF (delete_it) THEN
1405 0 : CALL open_file(file_name="EXIT", unit_number=unit_exit)
1406 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1407 : END IF
1408 :
1409 5898 : delete_it = .FALSE.
1410 5898 : INQUIRE (FILE=TRIM(logger%iter_info%project_name)//".EXIT", EXIST=delete_it)
1411 5898 : IF (delete_it) THEN
1412 0 : CALL open_file(file_name=TRIM(logger%iter_info%project_name)//".EXIT", unit_number=unit_exit)
1413 0 : CALL close_file(unit_number=unit_exit, file_status="DELETE")
1414 : END IF
1415 :
1416 : ! Print OpenMP issue counter and number of warnings for this workload
1417 5898 : IF (iw > 0) THEN
1418 5898 : IF (0 <= m_omp_trace_issues()) THEN
1419 0 : WRITE (iw, "(T2,A,I0)") "The number of traced issues for OpenMP : ", m_omp_trace_issues()
1420 : END IF
1421 5898 : WRITE (iw, "(T2,A,I0)") "The number of warnings for this run is : ", warning_counter
1422 5898 : WRITE (iw, *) ""
1423 5898 : WRITE (UNIT=iw, FMT="(T2,A)") REPEAT("-", 79)
1424 : END IF
1425 :
1426 : ! Update the runtime environment variables
1427 5898 : CALL get_runtime_info()
1428 :
1429 : ! Just a choice, do not print the CP2K footer if there is a failure
1430 6162 : CALL cp2k_footer(iw, wdir)
1431 5898 : IF (iw > 0) FLUSH (iw) ! ignore &GLOBAL / FLUSH_SHOULD_FLUSH
1432 :
1433 : CALL cp_print_key_finished_output(iw, logger, root_section, &
1434 5898 : "GLOBAL%PROGRAM_RUN_INFO")
1435 : END IF
1436 :
1437 : ! Release message passing environment
1438 11585 : CALL cp_rm_default_logger()
1439 :
1440 11585 : END SUBROUTINE cp2k_finalize
1441 :
1442 : END MODULE environment
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