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 builds the global input section for cp2k
10 : !> \par History
11 : !> 06.2004 created [fawzi]
12 : !> 03.2014 moved to separate file [Ole Schuett]
13 : !> 10.2016 update seed input [Matthias Krack]
14 : !> \author fawzi
15 : ! **************************************************************************************************
16 : MODULE input_cp2k_global
17 : USE bibliography, ONLY: Ceriotti2014,&
18 : Frigo2005,&
19 : Schonherr2014
20 : USE cp_blacs_env, ONLY: BLACS_GRID_COL,&
21 : BLACS_GRID_ROW,&
22 : BLACS_GRID_SQUARE
23 : USE cp_cfm_elpa, ONLY: elpa_c_kernel_descriptions,&
24 : elpa_c_kernel_ids,&
25 : elpa_c_kernel_names
26 : USE cp_dbcsr_cp2k_link, ONLY: create_dbcsr_section
27 : USE cp_fm_cholesky, ONLY: FM_CHOLESKY_TYPE_DEFAULT,&
28 : FM_CHOLESKY_TYPE_DLAF,&
29 : FM_CHOLESKY_TYPE_SCALAPACK
30 : USE cp_fm_diag, ONLY: FM_DIAG_TYPE_CUSOLVER,&
31 : FM_DIAG_TYPE_DEFAULT,&
32 : FM_DIAG_TYPE_DLAF,&
33 : FM_DIAG_TYPE_ELPA,&
34 : FM_DIAG_TYPE_SCALAPACK
35 : USE cp_fm_elpa, ONLY: elpa_kernel_descriptions,&
36 : elpa_kernel_ids,&
37 : elpa_kernel_names,&
38 : elpa_one_stage,&
39 : elpa_print,&
40 : elpa_qr
41 : USE cp_fm_struct, ONLY: cp_fm_struct_get_ncol_block,&
42 : cp_fm_struct_get_nrow_block
43 : USE cp_output_handling, ONLY: add_last_numeric,&
44 : cp_print_key_section_create,&
45 : debug_print_level,&
46 : high_print_level,&
47 : low_print_level,&
48 : medium_print_level,&
49 : silent_print_level
50 : USE grid_api, ONLY: GRID_BACKEND_AUTO,&
51 : GRID_BACKEND_CPU,&
52 : GRID_BACKEND_DGEMM,&
53 : GRID_BACKEND_GPU,&
54 : GRID_BACKEND_REF
55 : USE input_constants, ONLY: &
56 : bsse_run, callgraph_all, callgraph_master, callgraph_none, cell_opt_run, debug_run, &
57 : do_atom, do_band, do_cosma, do_cp2k, do_dgemm_blas, do_dgemm_spla, do_farming, &
58 : do_fft_fftw3, do_fft_sg, do_opt_basis, do_optimize_input, do_scalapack, do_swarm, do_tamc, &
59 : do_test, do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, energy_force_run, energy_run, &
60 : fftw_plan_estimate, fftw_plan_exhaustive, fftw_plan_measure, fftw_plan_patient, gaussian, &
61 : geo_opt_run, linear_response_run, mimic_run, mol_dyn_run, mon_car_run, mtlr_run, negf_run, &
62 : none_run, pint_run, real_time_propagation, tree_mc_run, vib_anal
63 : USE input_keyword_types, ONLY: keyword_create,&
64 : keyword_release,&
65 : keyword_type
66 : USE input_section_types, ONLY: section_add_keyword,&
67 : section_add_subsection,&
68 : section_create,&
69 : section_release,&
70 : section_type
71 : USE input_val_types, ONLY: char_t,&
72 : integer_t,&
73 : logical_t
74 : USE integral_library_types, ONLY: default_coulomb_library,&
75 : library_libint,&
76 : library_native
77 : USE kinds, ONLY: dp
78 : USE string_utilities, ONLY: s2a
79 : USE timings, ONLY: default_timings_level
80 : #include "./base/base_uses.f90"
81 :
82 : IMPLICIT NONE
83 : PRIVATE
84 :
85 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
86 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_global'
87 :
88 : PUBLIC :: create_global_section
89 :
90 : CONTAINS
91 :
92 : ! **************************************************************************************************
93 : !> \brief section to hold global settings for the whole program
94 : !> \param section the section to be created
95 : !> \author fawzi
96 : ! **************************************************************************************************
97 16805 : SUBROUTINE create_global_section(section)
98 : TYPE(section_type), POINTER :: section
99 :
100 : INTEGER :: default_dgemm
101 : TYPE(keyword_type), POINTER :: keyword
102 : TYPE(section_type), POINTER :: print_key, sub_section
103 :
104 16805 : NULLIFY (print_key)
105 16805 : CPASSERT(.NOT. ASSOCIATED(section))
106 : CALL section_create(section, __LOCATION__, name="GLOBAL", &
107 : description="Section with general information on which kind "// &
108 : "of simulation to perform and parameters for the whole PROGRAM", &
109 16805 : n_keywords=7, n_subsections=1, repeats=.FALSE.)
110 :
111 16805 : NULLIFY (keyword)
112 : CALL keyword_create(keyword, __LOCATION__, name="BLACS_GRID", &
113 : description="how to distribute the processors on the 2d grid needed "// &
114 : "by BLACS (and thus SCALAPACK)", usage="BLACS_GRID SQUARE", &
115 : default_i_val=BLACS_GRID_SQUARE, enum_c_vals=s2a("SQUARE", "ROW", "COLUMN"), &
116 : enum_desc=s2a("Distribution by matrix blocks", "Distribution by matrix rows", &
117 : "Distribution by matrix columns"), &
118 16805 : enum_i_vals=[BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL])
119 16805 : CALL section_add_keyword(section, keyword)
120 16805 : CALL keyword_release(keyword)
121 :
122 : CALL keyword_create(keyword, __LOCATION__, name="BLACS_REPEATABLE", &
123 : description="Use a topology for BLACS collectives that is guaranteed to be repeatable "// &
124 : "on homogeneous architectures", &
125 : usage="BLACS_REPEATABLE", &
126 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
127 16805 : CALL section_add_keyword(section, keyword)
128 16805 : CALL keyword_release(keyword)
129 :
130 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DIAG_LIBRARY", &
131 : description="Specifies the diagonalization library to be used. If not available, "// &
132 : "the ScaLAPACK library is used. Complex (k-point) matrices use ELPA only when it is "// &
133 : "requested explicitly", &
134 : usage="PREFERRED_DIAG_LIBRARY ELPA", &
135 : enum_i_vals=[FM_DIAG_TYPE_ELPA, &
136 : FM_DIAG_TYPE_SCALAPACK, &
137 : FM_DIAG_TYPE_SCALAPACK, &
138 : FM_DIAG_TYPE_CUSOLVER, &
139 : FM_DIAG_TYPE_DLAF], &
140 : enum_c_vals=s2a("ELPA", "ScaLAPACK", "SL", "CUSOLVER", "DLAF"), &
141 : enum_desc=s2a("ELPA library", &
142 : "ScaLAPACK library", &
143 : "ScaLAPACK library (shorthand)", &
144 : "cuSOLVER (CUDA GPU library)", &
145 : "DLA-Future (CUDA/HIP GPU library)"), &
146 16805 : default_i_val=FM_DIAG_TYPE_DEFAULT)
147 16805 : CALL section_add_keyword(section, keyword)
148 16805 : CALL keyword_release(keyword)
149 :
150 : CALL keyword_create(keyword, __LOCATION__, name="DIRECT_GENERALIZED_DIAGONALIZATION", &
151 : description="Request direct generalized eigenvalue problem diagonalization "// &
152 : "without a CP2K-side Cholesky reduction in supported dense matrix paths. "// &
153 : "The eigensolver is still selected by PREFERRED_DIAG_LIBRARY.", &
154 : usage="DIRECT_GENERALIZED_DIAGONALIZATION", &
155 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
156 16805 : CALL section_add_keyword(section, keyword)
157 16805 : CALL keyword_release(keyword)
158 :
159 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_CHOLESKY_LIBRARY", &
160 : description="Specifies Cholesky decomposition library to be used. If not available, "// &
161 : "the ScaLAPACK library is used", &
162 : usage="PREFERRED_CHOLESKY_LIBRARY DLAF", &
163 : enum_i_vals=[FM_CHOLESKY_TYPE_SCALAPACK, &
164 : FM_CHOLESKY_TYPE_SCALAPACK, &
165 : FM_CHOLESKY_TYPE_DLAF], &
166 : enum_c_vals=s2a("ScaLAPACK", "SL", "DLAF"), &
167 : enum_desc=s2a("ScaLAPACK library", &
168 : "ScaLAPACK library (shorthand)", &
169 : "DLA-Future (CUDA/HIP GPU library)"), &
170 16805 : default_i_val=FM_CHOLESKY_TYPE_DEFAULT)
171 16805 : CALL section_add_keyword(section, keyword)
172 16805 : CALL keyword_release(keyword)
173 :
174 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
175 : default_dgemm = do_dgemm_spla
176 : #else
177 16805 : default_dgemm = do_dgemm_blas
178 : #endif
179 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DGEMM_LIBRARY", &
180 : description="Specifies the DGEMM library to be used. If not available, "// &
181 : "the BLAS routine is used. This keyword affects some DGEMM calls in the WFC code and turns on their "// &
182 : "acceleration with SpLA. This keyword affects only local DGEMM calls, not the calls to PDGEMM "// &
183 : "(see keyword FM%TYPE_OF_MATRIX_MULTIPLICATION).", &
184 : usage="PREFERRED_DGEMM_LIBRARY SPLA", &
185 : default_i_val=default_dgemm, &
186 : enum_i_vals=[do_dgemm_spla, do_dgemm_blas], &
187 : enum_c_vals=s2a("SPLA", "BLAS"), &
188 16805 : enum_desc=s2a("SPLA library", "BLAS library"))
189 16805 : CALL section_add_keyword(section, keyword)
190 16805 : CALL keyword_release(keyword)
191 :
192 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CHECK_DIAG", &
193 : description="Check that the orthonormality of the eigenvectors after a diagonalization "// &
194 : "fulfills the specified numerical accuracy. A negative threshold value disables the check.", &
195 : usage="EPS_CHECK_DIAG 1.0E-14", &
196 16805 : default_r_val=-1.0_dp)
197 16805 : CALL section_add_keyword(section, keyword)
198 16805 : CALL keyword_release(keyword)
199 :
200 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_KERNEL", &
201 : description="Specifies the kernel to be used when ELPA is in use for real "// &
202 : "symmetric matrices", &
203 : default_i_val=elpa_kernel_ids(1), &
204 : enum_i_vals=elpa_kernel_ids, &
205 : enum_c_vals=elpa_kernel_names, &
206 16805 : enum_desc=elpa_kernel_descriptions)
207 16805 : CALL section_add_keyword(section, keyword)
208 16805 : CALL keyword_release(keyword)
209 :
210 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_COMPLEX_KERNEL", &
211 : description="Specifies the kernel to be used when ELPA is in use for complex "// &
212 : "Hermitian matrices (k-points)", &
213 : default_i_val=elpa_c_kernel_ids(1), &
214 : enum_i_vals=elpa_c_kernel_ids, &
215 : enum_c_vals=elpa_c_kernel_names, &
216 16805 : enum_desc=elpa_c_kernel_descriptions)
217 16805 : CALL section_add_keyword(section, keyword)
218 16805 : CALL keyword_release(keyword)
219 :
220 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_NEIGVEC_MIN", &
221 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
222 : "the ELPA library. The eigensolver from the ScaLAPACK library is used as fallback "// &
223 : "for all smaller cases", &
224 : usage="ELPA_NEIGVEC_MIN 32", &
225 16805 : default_i_val=MIN(cp_fm_struct_get_nrow_block(), cp_fm_struct_get_ncol_block()))
226 16805 : CALL section_add_keyword(section, keyword)
227 16805 : CALL keyword_release(keyword)
228 :
229 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_QR", &
230 : description="For ELPA, enable a blocked QR step when reducing the input matrix "// &
231 : "to banded form before diagonalization. Requires ELPA version 201505 or newer and "// &
232 : "is automatically deactivated otherwise. QR is activated only when the matrix size "// &
233 : "is suitable. Keyword ELPA_PRINT helps identify suitable cases. Can accelerate "// &
234 : "diagonalization for suitable matrices.", &
235 : usage="ELPA_QR", &
236 16805 : default_l_val=elpa_qr, lone_keyword_l_val=.TRUE.)
237 16805 : CALL section_add_keyword(section, keyword)
238 16805 : CALL keyword_release(keyword)
239 :
240 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_ONE_STAGE", &
241 : description="For ELPA, enable the one-stage solver (instead of the two-stage solver). "// &
242 : "Please note, ELPA_QR and ELPA_KERNEL settings may be ignored.", &
243 : usage="ELPA_ONE_STAGE", &
244 16805 : default_l_val=elpa_one_stage, lone_keyword_l_val=.TRUE.)
245 16805 : CALL section_add_keyword(section, keyword)
246 16805 : CALL keyword_release(keyword)
247 :
248 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_PRINT", &
249 : description="Controls the printing of ELPA diagonalization information. "// &
250 : "Useful for testing purposes, especially together with keyword ELPA_QR.", &
251 16805 : usage="ELPA_PRINT", default_l_val=elpa_print, lone_keyword_l_val=.TRUE.)
252 16805 : CALL section_add_keyword(section, keyword)
253 16805 : CALL keyword_release(keyword)
254 :
255 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_NEIGVEC_MIN", &
256 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
257 : "the DLA-Future library. The eigensolver from the ScaLAPACK library is used as fallback "// &
258 : "for all smaller cases", &
259 : usage="DLAF_NEIGVEC_MIN 512", &
260 16805 : default_i_val=1024)
261 16805 : CALL section_add_keyword(section, keyword)
262 16805 : CALL keyword_release(keyword)
263 :
264 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_CHOLESKY_N_MIN", &
265 : description="Minimum matrix size for the use of the Cholesky decomposition from "// &
266 : "the DLA-Future library. The Cholesky decomposition from the ScaLAPACK library is used as fallback "// &
267 : "for all smaller cases", &
268 : usage="DLAF_CHOLESKY_N_MIN 512", &
269 16805 : default_i_val=1024)
270 16805 : CALL section_add_keyword(section, keyword)
271 16805 : CALL keyword_release(keyword)
272 :
273 : CALL keyword_create( &
274 : keyword, __LOCATION__, name="PREFERRED_FFT_LIBRARY", &
275 : description="Specifies the FFT library which should be preferred. "// &
276 : "If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. "// &
277 : "Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. "// &
278 : "Contrary to earlier CP2K versions, all libraries will result in the same grids, "// &
279 : "i.e. the subset of grids which all FFT libraries can transform. "// &
280 : "FFTW3 is often (close to) optimal, and well tested with CP2K.", &
281 : usage="PREFERRED_FFT_LIBRARY FFTW3", &
282 : citations=[Frigo2005], &
283 : default_i_val=do_fft_fftw3, &
284 : enum_i_vals=[do_fft_sg, do_fft_fftw3, do_fft_fftw3], &
285 : enum_c_vals=s2a("FFTSG", "FFTW3", "FFTW"), &
286 : enum_desc=s2a("Stefan Goedecker's FFT (FFTSG), always available, "// &
287 : "will be used in case a FFT library is specified and not available.", &
288 : "a fast portable FFT library. Recommended. "// &
289 : "See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.", &
290 33610 : "Same as FFTW3 (for compatibility with CP2K 2.3)"))
291 16805 : CALL section_add_keyword(section, keyword)
292 16805 : CALL keyword_release(keyword)
293 :
294 16805 : NULLIFY (sub_section)
295 : CALL section_create(sub_section, __LOCATION__, name="preferred_integral_library", &
296 : description="Selects the implementation of individual Gaussian integral operations.", &
297 16805 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
298 :
299 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_2C", &
300 : description="Preferred library for two-center Coulomb integrals (Coulomb_2c). "// &
301 : "Libint is used by default when available; otherwise the native implementation is used.", &
302 : usage="COULOMB_2C LIBINT", &
303 : enum_c_vals=s2a("NATIVE", "LIBINT"), &
304 : enum_i_vals=[library_native, library_libint], &
305 : enum_desc=s2a("Use CP2K's native implementation.", &
306 : "Use the Libint implementation."), &
307 16805 : default_i_val=default_coulomb_library)
308 16805 : CALL section_add_keyword(sub_section, keyword)
309 16805 : CALL keyword_release(keyword)
310 :
311 : CALL keyword_create(keyword, __LOCATION__, name="COULOMB_3C", &
312 : description="Preferred library for three-center Coulomb integrals (Coulomb_3c). "// &
313 : "Libint is used by default when available; otherwise the native implementation is used.", &
314 : usage="COULOMB_3C LIBINT", &
315 : enum_c_vals=s2a("NATIVE", "LIBINT"), &
316 : enum_i_vals=[library_native, library_libint], &
317 : enum_desc=s2a("Use CP2K's native implementation.", &
318 : "Use the Libint implementation."), &
319 16805 : default_i_val=default_coulomb_library)
320 16805 : CALL section_add_keyword(sub_section, keyword)
321 16805 : CALL keyword_release(keyword)
322 :
323 16805 : CALL section_add_subsection(section, sub_section)
324 16805 : CALL section_release(sub_section)
325 :
326 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_WISDOM_FILE_NAME", &
327 : description="The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3. "// &
328 : "Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). "// &
329 : "Note that wisdom is not transferable between different computer (architectures). "// &
330 : "Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. "// &
331 : "cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help "// &
332 : "to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.", &
333 16805 : usage="FFTW_WISDOM_FILE_NAME wisdom.dat", default_lc_val="/etc/fftw/wisdom")
334 16805 : CALL section_add_keyword(section, keyword)
335 16805 : CALL keyword_release(keyword)
336 :
337 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_PLAN_TYPE", &
338 : description="FFTW can have improved performance if it is allowed to plan with "// &
339 : "explicit measurements which strategy is best for a given FFT. "// &
340 : "While a plan based on measurements is generally faster, "// &
341 : "differences in machine load will lead to different plans for the same input file, "// &
342 : "and thus numerics for the FFTs will be slightly different from run to run. "// &
343 : "PATIENT planning is recommended for long ab initio MD runs.", &
344 : usage="FFTW_PLAN_TYPE PATIENT", &
345 : citations=[Frigo2005], &
346 : default_i_val=fftw_plan_estimate, &
347 : enum_i_vals=[fftw_plan_estimate, fftw_plan_measure, fftw_plan_patient, fftw_plan_exhaustive], &
348 : enum_c_vals=s2a("ESTIMATE", &
349 : "MEASURE", &
350 : "PATIENT", &
351 : "EXHAUSTIVE"), &
352 : enum_desc=s2a("Quick estimate, no runtime measurements.", &
353 : "Quick measurement, somewhat faster FFTs.", &
354 : "Measurements trying a wider range of possibilities.", &
355 33610 : "Measurements trying all possibilities - use with caution."))
356 16805 : CALL section_add_keyword(section, keyword)
357 16805 : CALL keyword_release(keyword)
358 :
359 : CALL keyword_create(keyword, __LOCATION__, name="FFT_POOL_SCRATCH_LIMIT", &
360 : description="Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit", &
361 16805 : usage="FFT_POOL_SCRATCH_LIMIT {INTEGER}", default_i_val=15)
362 16805 : CALL section_add_keyword(section, keyword)
363 16805 : CALL keyword_release(keyword)
364 :
365 : CALL keyword_create(keyword, __LOCATION__, name="ALLTOALL_SGL", &
366 : description="All-to-all communication (FFT) should use single precision", &
367 : usage="ALLTOALL_SGL YES", &
368 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
369 16805 : CALL section_add_keyword(section, keyword)
370 16805 : CALL keyword_release(keyword)
371 :
372 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
373 : variants=["IOLEVEL"], &
374 : description="How much output is written out.", &
375 : usage="PRINT_LEVEL HIGH", &
376 : default_i_val=medium_print_level, enum_c_vals= &
377 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
378 : enum_desc=s2a("Almost no output", &
379 : "Little output", "Quite some output", "Lots of output", &
380 : "Everything is written out, useful for debugging purposes only"), &
381 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
382 33610 : high_print_level, debug_print_level])
383 16805 : CALL section_add_keyword(section, keyword)
384 16805 : CALL keyword_release(keyword)
385 :
386 : CALL keyword_create( &
387 : keyword, __LOCATION__, name="PROGRAM_NAME", &
388 : variants=["PROGRAM"], &
389 : description="Which program should be run", &
390 : usage="PROGRAM_NAME {STRING}", &
391 : enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), &
392 : enum_desc=s2a("Runs single atom calculations", &
393 : "Runs N independent jobs in a single run", &
394 : "Do some benchmarking and testing", &
395 : "Runs one of the CP2K package", &
396 : "A tool to optimize parameters in a CP2K input", &
397 : "A tool to create a MOLOPT or ADMM basis for a given set"// &
398 : " of training structures", &
399 : "Runs Tree Monte Carlo algorithm using additional input file(s)", &
400 : "Runs (Tree) Monte Carlo trajectory file analysis", &
401 : "Runs swarm based calculation"), &
402 : enum_i_vals=[do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &
403 : do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm], &
404 33610 : default_i_val=do_cp2k)
405 16805 : CALL section_add_keyword(section, keyword)
406 16805 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create(keyword, __LOCATION__, name="PROJECT_NAME", &
409 : variants=["PROJECT"], &
410 : description="Name of the project (used to build the name of the "// &
411 : "trajectory, and other files generated by the program)", &
412 : usage="PROJECT_NAME {STRING}", &
413 33610 : default_c_val="PROJECT")
414 16805 : CALL section_add_keyword(section, keyword)
415 16805 : CALL keyword_release(keyword)
416 :
417 : CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_FILE_NAME", &
418 : description="Name of the output file. "// &
419 : "Relevant only if automatically started (through farming for example). "// &
420 : "If empty uses the project name as basis for it.", &
421 16805 : usage="OUTPUT_FILE_NAME {filename}", default_lc_val="")
422 16805 : CALL section_add_keyword(section, keyword)
423 16805 : CALL keyword_release(keyword)
424 :
425 : CALL keyword_create( &
426 : keyword, __LOCATION__, name="RUN_TYPE", &
427 : description="Selects the top-level task CP2K should run, such as an energy, "// &
428 : "energy-and-force, molecular dynamics, geometry optimization, or response calculation.", &
429 : usage="RUN_TYPE MD", &
430 : default_i_val=energy_force_run, &
431 : citations=[Ceriotti2014, Schonherr2014], &
432 : enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &
433 : "MC", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &
434 : "BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &
435 : "MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &
436 : "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &
437 : "EHRENFEST_DYN", "TAMC", "TMC", "DRIVER", "NEGF", "MIMIC", "RTP", &
438 : "MTLR"), &
439 : enum_i_vals=[none_run, energy_run, energy_force_run, mol_dyn_run, &
440 : geo_opt_run, mon_car_run, debug_run, &
441 : bsse_run, linear_response_run, pint_run, vib_anal, do_band, &
442 : cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &
443 : mon_car_run, linear_response_run, &
444 : vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, &
445 : driver_run, negf_run, mimic_run, real_time_propagation, mtlr_run], &
446 : enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
447 : "Molecular Dynamics", "Geometry Optimization", "Monte Carlo", &
448 : "Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
449 : "Path integral", "Vibrational analysis", "Band methods", &
450 : "Cell optimization. Both cell vectors and atomic positions are optimised.", &
451 : "Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
452 : "Alias for MC", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
453 : "Real Time propagation run (fixed ionic positions)", &
454 : "Ehrenfest dynamics (using real time propagation of the wavefunction)", &
455 : "Temperature Accelerated Monte Carlo (TAMC)", &
456 : "Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
457 : "i-PI driver mode", &
458 : "Non-equilibrium Green's function method", &
459 : "Run as a client in a simulation through the MiMiC framework", &
460 : "Alias for RT_PROPAGATION", &
461 50415 : "Minimum tracking linear response calculation for Hubbard U and Hund's J"))
462 16805 : CALL section_add_keyword(section, keyword)
463 16805 : CALL keyword_release(keyword)
464 :
465 : CALL keyword_create(keyword, __LOCATION__, name="WALLTIME", &
466 : variants=["WALLTI"], &
467 : description="Maximum execution time for this run. Time in seconds or in HH:MM:SS.", &
468 33610 : usage="WALLTIME {real} or {HH:MM:SS}", default_lc_val="")
469 16805 : CALL section_add_keyword(section, keyword)
470 16805 : CALL keyword_release(keyword)
471 :
472 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_INPUT", &
473 : description="If the input should be echoed to the output with all the "// &
474 : "defaults made explicit", &
475 16805 : usage="ECHO_INPUT NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
476 16805 : CALL section_add_keyword(section, keyword)
477 16805 : CALL keyword_release(keyword)
478 :
479 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_ALL_HOSTS", &
480 : description="Echo a list of hostname and pid for all MPI processes.", &
481 16805 : usage="ECHO_ALL_HOSTS NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
482 16805 : CALL section_add_keyword(section, keyword)
483 16805 : CALL keyword_release(keyword)
484 :
485 : CALL keyword_create(keyword, __LOCATION__, name="ENABLE_MPI_IO", &
486 : description="Enable MPI parallelization for all supported I/O routines "// &
487 : "Currently, only cube file writer/reader routines use MPI I/O. Disabling "// &
488 : "this flag might speed up calculations dominated by I/O.", &
489 16805 : usage="ENABLE_MPI_IO FALSE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
490 16805 : CALL section_add_keyword(section, keyword)
491 16805 : CALL keyword_release(keyword)
492 :
493 : CALL keyword_create(keyword, __LOCATION__, name="TRACE", &
494 : description="If a debug trace of the execution of the program should be written", &
495 : usage="TRACE", &
496 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
497 16805 : CALL section_add_keyword(section, keyword)
498 16805 : CALL keyword_release(keyword)
499 :
500 : CALL keyword_create(keyword, __LOCATION__, name="TRACE_MASTER", &
501 : description="For parallel TRACEd runs: only the master node writes output.", &
502 : usage="TRACE_MASTER", &
503 16805 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
504 16805 : CALL section_add_keyword(section, keyword)
505 16805 : CALL keyword_release(keyword)
506 :
507 : CALL keyword_create( &
508 : keyword, __LOCATION__, name="TRACE_MAX", &
509 : description="Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.", &
510 16805 : usage="TRACE_MAX 100", default_i_val=HUGE(0))
511 16805 : CALL section_add_keyword(section, keyword)
512 16805 : CALL keyword_release(keyword)
513 :
514 : CALL keyword_create( &
515 : keyword, __LOCATION__, name="TRACE_ROUTINES", &
516 : description="A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.", &
517 : usage="TRACE_ROUTINES {routine_name1} {routine_name2} ...", type_of_var=char_t, &
518 16805 : n_var=-1)
519 16805 : CALL section_add_keyword(section, keyword)
520 16805 : CALL keyword_release(keyword)
521 :
522 : CALL keyword_create( &
523 : keyword, __LOCATION__, name="FLUSH_SHOULD_FLUSH", &
524 : description="Flush output regularly, enabling this option might degrade performance significantly on certain machines.", &
525 : usage="FLUSH_SHOULD_FLUSH", &
526 16805 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
527 16805 : CALL section_add_keyword(section, keyword)
528 16805 : CALL keyword_release(keyword)
529 :
530 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH", &
531 : description="At the end of the run write a callgraph to file, "// &
532 : "which contains detailed timing informations. "// &
533 : "This callgraph can be viewed e.g. with the open-source program kcachegrind.", &
534 : usage="CALLGRAPH {NONE|MASTER|ALL}", &
535 : default_i_val=CALLGRAPH_NONE, lone_keyword_i_val=CALLGRAPH_MASTER, &
536 : enum_c_vals=s2a("NONE", "MASTER", "ALL"), &
537 : enum_desc=s2a("No callgraph gets written", &
538 : "Only the master process writes his callgraph", &
539 : "All processes write their callgraph (into a separate files)."), &
540 16805 : enum_i_vals=[CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL])
541 16805 : CALL section_add_keyword(section, keyword)
542 16805 : CALL keyword_release(keyword)
543 :
544 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH_FILE_NAME", &
545 : description="Name of the callgraph file, which is written at the end of the run. "// &
546 : "If not specified the project name will be used as filename.", &
547 16805 : usage="CALLGRAPH_FILE_NAME {filename}", default_lc_val="")
548 16805 : CALL section_add_keyword(section, keyword)
549 16805 : CALL keyword_release(keyword)
550 :
551 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
552 : description="Initial seed for the global (pseudo)random number generator "// &
553 : "to create a stream of normally Gaussian distributed random numbers. "// &
554 : "Exactly 1 or 6 positive integer values are expected. A single value is "// &
555 : "replicated to fill up the full seed array with 6 numbers.", &
556 : n_var=-1, &
557 : type_of_var=integer_t, &
558 : usage="SEED {INTEGER} .. {INTEGER}", &
559 16805 : default_i_vals=[2000])
560 16805 : CALL section_add_keyword(section, keyword)
561 16805 : CALL keyword_release(keyword)
562 :
563 : CALL keyword_create(keyword, __LOCATION__, name="SAVE_MEM", &
564 : description="Some sections of the input structure are deallocated when not needed,"// &
565 : " and reallocated only when used. This reduces the required maximum memory.", &
566 : usage="SAVE_MEM", &
567 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
568 16805 : CALL section_add_keyword(section, keyword)
569 16805 : CALL keyword_release(keyword)
570 :
571 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TIMINGS", description= &
572 : "Controls the printing of the timing report at the end of CP2K execution", &
573 16805 : print_level=silent_print_level, filename="__STD_OUT__")
574 :
575 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
576 : description="Specify % of CPUTIME above which the contribution will be inserted in the"// &
577 : " final timing report (e.g. 0.02 = 2%)", &
578 : usage="THRESHOLD {REAL}", &
579 16805 : default_r_val=0.02_dp)
580 16805 : CALL section_add_keyword(print_key, keyword)
581 16805 : CALL keyword_release(keyword)
582 :
583 : CALL keyword_create(keyword, __LOCATION__, name="SORT_BY_SELF_TIME", &
584 : description="Sort the final timing report by the average self (exclusive) time instead of the "// &
585 : "total (inclusive) time of a routine", &
586 : usage="SORT_BY_SELF_TIME on", &
587 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
588 16805 : CALL section_add_keyword(print_key, keyword)
589 16805 : CALL keyword_release(keyword)
590 :
591 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_MAXLOC", &
592 : description="Report the rank with the slowest maximum self timing."// &
593 : " Can be used to debug hard- or software."// &
594 : " Also enables ECHO_ALL_HOSTS to link rank to hostname.", &
595 : usage="REPORT_MAXLOC on", &
596 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
597 16805 : CALL section_add_keyword(print_key, keyword)
598 16805 : CALL keyword_release(keyword)
599 :
600 : CALL keyword_create(keyword, __LOCATION__, name="TIME_MPI", &
601 : description="Include message_passing calls in the timing report (useful with CALLGRAPH).", &
602 : usage="TIME_MPI .FALSE.", &
603 16805 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
604 16805 : CALL section_add_keyword(print_key, keyword)
605 16805 : CALL keyword_release(keyword)
606 :
607 : CALL keyword_create(keyword, __LOCATION__, name="TIMINGS_LEVEL", &
608 : description="Specify the level of timings report. "// &
609 : "Possible values are: 0 (report only CP2K root timer), 1 (all timers).", &
610 : usage="TIMINGS_LEVEL 1", &
611 16805 : default_i_val=default_timings_level, lone_keyword_i_val=default_timings_level)
612 16805 : CALL section_add_keyword(print_key, keyword)
613 16805 : CALL keyword_release(keyword)
614 :
615 16805 : CALL section_add_subsection(section, print_key)
616 16805 : CALL section_release(print_key)
617 :
618 : CALL cp_print_key_section_create(print_key, __LOCATION__, "REFERENCES", description= &
619 : "Controls the printing of the references relevant to the calculations performed", &
620 16805 : print_level=silent_print_level, filename="__STD_OUT__")
621 16805 : CALL section_add_subsection(section, print_key)
622 16805 : CALL section_release(print_key)
623 :
624 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
625 : description="controls the printing of initialization controlled by the global section", &
626 16805 : print_level=silent_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
627 16805 : CALL section_add_subsection(section, print_key)
628 16805 : CALL section_release(print_key)
629 :
630 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", description= &
631 : "controls the printing of physical and mathematical constants", &
632 16805 : print_level=medium_print_level, filename="__STD_OUT__")
633 :
634 : CALL keyword_create(keyword, __LOCATION__, name="BASIC_DATA_TYPES", &
635 : description="Controls the printing of the basic data types.", &
636 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
637 16805 : CALL section_add_keyword(print_key, keyword)
638 16805 : CALL keyword_release(keyword)
639 : CALL keyword_create(keyword, __LOCATION__, name="physcon", &
640 : description="if the printkey is active prints the physical constants", &
641 16805 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
642 16805 : CALL section_add_keyword(print_key, keyword)
643 16805 : CALL keyword_release(keyword)
644 : CALL keyword_create(keyword, __LOCATION__, name="SPHERICAL_HARMONICS", &
645 : description="if the printkey is active prints the spherical harmonics", &
646 16805 : default_i_val=-1, type_of_var=integer_t)
647 16805 : CALL section_add_keyword(print_key, keyword)
648 16805 : CALL keyword_release(keyword)
649 : CALL keyword_create(keyword, __LOCATION__, name="RNG_MATRICES", &
650 : description="Prints the transformation matrices used by the random number generator", &
651 : default_l_val=.FALSE., &
652 16805 : lone_keyword_l_val=.TRUE.)
653 16805 : CALL section_add_keyword(print_key, keyword)
654 16805 : CALL keyword_release(keyword)
655 : CALL keyword_create(keyword, __LOCATION__, name="RNG_CHECK", &
656 : description="Performs a check of the global (pseudo)random "// &
657 : "number generator (RNG) and prints the result", &
658 : default_l_val=.FALSE., &
659 16805 : lone_keyword_l_val=.TRUE.)
660 16805 : CALL section_add_keyword(print_key, keyword)
661 16805 : CALL keyword_release(keyword)
662 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_GAUSSIAN_RNG", &
663 : description="Prints the initial status of the global Gaussian "// &
664 : "(pseudo)random number stream which is mostly used for "// &
665 : "the velocity initialization", &
666 : default_l_val=.FALSE., &
667 16805 : lone_keyword_l_val=.TRUE.)
668 16805 : CALL section_add_keyword(print_key, keyword)
669 16805 : CALL keyword_release(keyword)
670 :
671 16805 : CALL section_add_subsection(section, print_key)
672 16805 : CALL section_release(print_key)
673 16805 : NULLIFY (sub_section)
674 : ! FM section
675 16805 : CALL create_fm_section(sub_section)
676 16805 : CALL section_add_subsection(section, sub_section)
677 16805 : CALL section_release(sub_section)
678 : ! DBCSR options
679 16805 : CALL create_dbcsr_section(sub_section)
680 16805 : CALL section_add_subsection(section, sub_section)
681 16805 : CALL section_release(sub_section)
682 : ! FM diagonalization redistribution rules
683 16805 : CALL create_fm_diag_rules_section(sub_section)
684 16805 : CALL section_add_subsection(section, sub_section)
685 16805 : CALL section_release(sub_section)
686 : ! Grid library
687 16805 : CALL create_grid_section(sub_section)
688 16805 : CALL section_add_subsection(section, sub_section)
689 16805 : CALL section_release(sub_section)
690 :
691 16805 : END SUBROUTINE create_global_section
692 :
693 : ! **************************************************************************************************
694 : !> \brief Creates the dbcsr section for configuring FM
695 : !> \param section ...
696 : !> \date 2011-04-05
697 : !> \author Florian Schiffmann
698 : ! **************************************************************************************************
699 16805 : SUBROUTINE create_fm_section(section)
700 : TYPE(section_type), POINTER :: section
701 :
702 : INTEGER :: default_matmul
703 : TYPE(keyword_type), POINTER :: keyword
704 :
705 16805 : CPASSERT(.NOT. ASSOCIATED(section))
706 : CALL section_create(section, __LOCATION__, name="FM", &
707 : description="Configuration options for the full matrices.", &
708 16805 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
709 :
710 16805 : NULLIFY (keyword)
711 :
712 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCKS", &
713 : description="Defines the number of rows per scalapack block in "// &
714 : "the creation of block cyclic dense matrices. "// &
715 : "Use an internal default if zero or negative.", &
716 16805 : default_i_val=cp_fm_struct_get_nrow_block())
717 16805 : CALL section_add_keyword(section, keyword)
718 16805 : CALL keyword_release(keyword)
719 :
720 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCKS", &
721 : description="Defines the number of columns per scalapack block in "// &
722 : "the creation of vlock cyclic dense matrices. "// &
723 : "Use an internal default if zero or negative.", &
724 16805 : default_i_val=cp_fm_struct_get_ncol_block())
725 16805 : CALL section_add_keyword(section, keyword)
726 16805 : CALL keyword_release(keyword)
727 :
728 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_BLOCK_SIZE", &
729 : description="Ensure for small matrices that the layout is compatible "// &
730 : "with bigger ones, i.e. no subdivision is performed (can break LAPACK).", &
731 : usage="FORCE_BLOCK_SIZE", &
732 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
733 16805 : CALL section_add_keyword(section, keyword)
734 16805 : CALL keyword_release(keyword)
735 :
736 : #if defined(__COSMA)
737 16805 : default_matmul = do_cosma
738 : #else
739 : default_matmul = do_scalapack
740 : #endif
741 :
742 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_MATRIX_MULTIPLICATION", &
743 : description="Allows to switch between scalapack pxgemm and COSMA pxgemm. "// &
744 : "COSMA reduces the communication costs but increases the memory demands. "// &
745 : "The performance of Scalapack's pxgemm on GPU's depends "// &
746 : "crucially on the BLOCK_SIZES. Make sure optimized kernels are available.", &
747 : default_i_val=default_matmul, &
748 : enum_i_vals=[do_scalapack, do_scalapack, do_cosma], &
749 : enum_c_vals=s2a("SCALAPACK", "PDGEMM", "COSMA"), &
750 : enum_desc=s2a("Standard ScaLAPACK pdgemm", &
751 : "Alias for ScaLAPACK", &
752 16805 : "COSMA is employed. See <https://github.com/eth-cscs/COSMA>."))
753 16805 : CALL section_add_keyword(section, keyword)
754 16805 : CALL keyword_release(keyword)
755 :
756 : !
757 16805 : END SUBROUTINE create_fm_section
758 : ! **************************************************************************************************
759 : !> \brief Creates the input section used to define the heuristic rules which determine if
760 : !> a FM matrix should be redistributed before diagonalizing it.
761 : !> \param section the input section to create
762 : !> \author Nico Holmberg [01.2018]
763 : ! **************************************************************************************************
764 16805 : SUBROUTINE create_fm_diag_rules_section(section)
765 : TYPE(section_type), POINTER :: section
766 :
767 : TYPE(keyword_type), POINTER :: keyword
768 :
769 16805 : CPASSERT(.NOT. ASSOCIATED(section))
770 : CALL section_create(section, __LOCATION__, name="FM_DIAG_SETTINGS", &
771 : description="This section defines a set of heuristic rules which are "// &
772 : "used to calculate the optimal number of CPUs, M, needed to diagonalize a "// &
773 : "full matrix distributed on N processors (FM type). If M < N, the matrix "// &
774 : "is redistributed onto M processors before it is diagonalized. "// &
775 : "The optimal value is calculate according to M = ((K+a*x-1)/(a*x))*a, "// &
776 : "where K is the size of the matrix, and {a, x} are integers defined below. "// &
777 : "The default values have been selected based on timings on a Cray XE6. "// &
778 : "Supports diagonalization libraries SL and ELPA (see keyword ELPA_FORCE_REDISTRIBUTE).", &
779 16805 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
780 :
781 16805 : NULLIFY (keyword)
782 :
783 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_A", &
784 : description="Parameter used for defining the rule which determines the optimal "// &
785 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
786 : "number of CPUs will be an integer multiple of this variable.", &
787 : usage="PARAMETER_A 4", type_of_var=integer_t, &
788 16805 : default_i_val=4)
789 16805 : CALL section_add_keyword(section, keyword)
790 16805 : CALL keyword_release(keyword)
791 :
792 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_X", &
793 : description="Parameter used for defining the rule which determines the optimal "// &
794 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
795 : "number of CPUs will be roughly proportional to this value.", &
796 : usage="PARAMETER_X 60", type_of_var=integer_t, &
797 16805 : default_i_val=60)
798 16805 : CALL section_add_keyword(section, keyword)
799 16805 : CALL keyword_release(keyword)
800 :
801 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_FM_REDISTRIBUTE", &
802 : description="Controls printing of information related to this section. For each "// &
803 : "diagonalized matrix, prints the size of the matrix, the optimal number of CPUs, "// &
804 : "as well as notifies if the matrix was redistributed. Useful for testing.", &
805 : usage="PRINT_FM_REDISTRIBUTE", type_of_var=logical_t, &
806 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
807 16805 : CALL section_add_keyword(section, keyword)
808 16805 : CALL keyword_release(keyword)
809 :
810 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_FORCE_REDISTRIBUTE", &
811 : description="Controls how to perform redistribution when ELPA is used for diagonalization. "// &
812 : "By default, redistribution is always performed using the defined rules. "// &
813 : "By turning off this keyword, matrices are redistributed only to prevent crashes in the ELPA "// &
814 : "library which happens when the original matrix is distributed over too many processors.", &
815 : usage="ELPA_FORCE_REDISTRIBUTE", type_of_var=logical_t, &
816 16805 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
817 16805 : CALL section_add_keyword(section, keyword)
818 16805 : CALL keyword_release(keyword)
819 :
820 16805 : END SUBROUTINE create_fm_diag_rules_section
821 :
822 : ! **************************************************************************************************
823 : !> \brief Creates the section for configuring the grid library
824 : !> \param section ...
825 : !> \author Ole Schuett
826 : ! **************************************************************************************************
827 16805 : SUBROUTINE create_grid_section(section)
828 : TYPE(section_type), POINTER :: section
829 :
830 : TYPE(keyword_type), POINTER :: keyword
831 :
832 16805 : CPASSERT(.NOT. ASSOCIATED(section))
833 : CALL section_create(section, __LOCATION__, name="GRID", &
834 : description="Configuration options for the grid library, "// &
835 : "which performs e.g. the collocate and integrate of the GPW method.", &
836 16805 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
837 :
838 16805 : NULLIFY (keyword)
839 : CALL keyword_create(keyword, __LOCATION__, name="BACKEND", &
840 : description="Selects the backed used by the grid library.", &
841 : default_i_val=GRID_BACKEND_AUTO, &
842 : enum_i_vals=[GRID_BACKEND_AUTO, GRID_BACKEND_REF, GRID_BACKEND_CPU, &
843 : GRID_BACKEND_DGEMM, GRID_BACKEND_GPU], &
844 : enum_c_vals=s2a("AUTO", "REFERENCE", "CPU", "DGEMM", "GPU"), &
845 : enum_desc=s2a("Let the grid library pick the backend automatically", &
846 : "Reference backend implementation", &
847 : "Optimized CPU backend", &
848 : "Alternative CPU backend based on DGEMM", &
849 16805 : "GPU backend optimized for NVIDIA and AMD GPU"))
850 16805 : CALL section_add_keyword(section, keyword)
851 16805 : CALL keyword_release(keyword)
852 :
853 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE", &
854 : description="When enabled the reference backend is run in shadow mode "// &
855 : "and its results are compared with those from the selected backend. "// &
856 : "If the two results differ by too much then the calculation is aborted.", &
857 16805 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
858 16805 : CALL section_add_keyword(section, keyword)
859 16805 : CALL keyword_release(keyword)
860 :
861 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_CUTOFF", &
862 : description="When enabled the cpu backend "// &
863 : "apply a spherical cutoff on the top of the cube. "// &
864 : "There is a performance penalty using it in "// &
865 : "combination with the cpu backend but it is on by "// &
866 : "default for the regtests", default_l_val=.TRUE., &
867 16805 : lone_keyword_l_val=.TRUE.)
868 16805 : CALL section_add_keyword(section, keyword)
869 16805 : CALL keyword_release(keyword)
870 :
871 16805 : END SUBROUTINE create_grid_section
872 :
873 : END MODULE input_cp2k_global
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