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 7511 : 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 7511 : NULLIFY (print_key)
105 7511 : 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 7511 : n_keywords=7, n_subsections=1, repeats=.FALSE.)
110 :
111 7511 : 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 7511 : enum_i_vals=[BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL])
119 7511 : CALL section_add_keyword(section, keyword)
120 7511 : 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 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
127 7511 : CALL section_add_keyword(section, keyword)
128 7511 : 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 7511 : default_i_val=FM_DIAG_TYPE_DEFAULT)
147 7511 : CALL section_add_keyword(section, keyword)
148 7511 : 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 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
156 7511 : CALL section_add_keyword(section, keyword)
157 7511 : 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 7511 : default_i_val=FM_CHOLESKY_TYPE_DEFAULT)
171 7511 : CALL section_add_keyword(section, keyword)
172 7511 : CALL keyword_release(keyword)
173 :
174 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
175 : default_dgemm = do_dgemm_spla
176 : #else
177 7511 : default_dgemm = do_dgemm_blas
178 : #endif
179 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DGEMM_LIBRARY", &
180 : description="Specifies the library for supported local real and complex matrix multiplications, "// &
181 : "including wavefunction correlation and k-point calculations. SPLA enables GPU acceleration "// &
182 : "when available; otherwise BLAS is used. This does not affect distributed matrix multiplications "// &
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 7511 : enum_desc=s2a("SPLA library", "BLAS library"))
189 7511 : CALL section_add_keyword(section, keyword)
190 7511 : 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 7511 : default_r_val=-1.0_dp)
197 7511 : CALL section_add_keyword(section, keyword)
198 7511 : 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 7511 : enum_desc=elpa_kernel_descriptions)
207 7511 : CALL section_add_keyword(section, keyword)
208 7511 : 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 7511 : enum_desc=elpa_c_kernel_descriptions)
217 7511 : CALL section_add_keyword(section, keyword)
218 7511 : 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 7511 : default_i_val=MIN(cp_fm_struct_get_nrow_block(), cp_fm_struct_get_ncol_block()))
226 7511 : CALL section_add_keyword(section, keyword)
227 7511 : 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 7511 : default_l_val=elpa_qr, lone_keyword_l_val=.TRUE.)
237 7511 : CALL section_add_keyword(section, keyword)
238 7511 : 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 7511 : default_l_val=elpa_one_stage, lone_keyword_l_val=.TRUE.)
245 7511 : CALL section_add_keyword(section, keyword)
246 7511 : 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 7511 : usage="ELPA_PRINT", default_l_val=elpa_print, lone_keyword_l_val=.TRUE.)
252 7511 : CALL section_add_keyword(section, keyword)
253 7511 : 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 7511 : default_i_val=1024)
261 7511 : CALL section_add_keyword(section, keyword)
262 7511 : 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 7511 : default_i_val=1024)
270 7511 : CALL section_add_keyword(section, keyword)
271 7511 : 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 15022 : "Same as FFTW3 (for compatibility with CP2K 2.3)"))
291 7511 : CALL section_add_keyword(section, keyword)
292 7511 : CALL keyword_release(keyword)
293 :
294 7511 : 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 7511 : 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 7511 : default_i_val=default_coulomb_library)
308 7511 : CALL section_add_keyword(sub_section, keyword)
309 7511 : 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 7511 : default_i_val=default_coulomb_library)
320 7511 : CALL section_add_keyword(sub_section, keyword)
321 7511 : CALL keyword_release(keyword)
322 :
323 7511 : CALL section_add_subsection(section, sub_section)
324 7511 : 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 : "The wisdom is read from the file, if it exists. The updated wisdom is written back to "// &
334 : "the file at the end of the run only if this keyword is specified explicitly.", &
335 7511 : usage="FFTW_WISDOM_FILE_NAME wisdom.dat", default_lc_val="/etc/fftw/wisdom")
336 7511 : CALL section_add_keyword(section, keyword)
337 7511 : CALL keyword_release(keyword)
338 :
339 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_PLAN_TYPE", &
340 : description="FFTW can have improved performance if it is allowed to plan with "// &
341 : "explicit measurements which strategy is best for a given FFT. "// &
342 : "While a plan based on measurements is generally faster, "// &
343 : "differences in machine load will lead to different plans for the same input file, "// &
344 : "and thus numerics for the FFTs will be slightly different from run to run. "// &
345 : "PATIENT planning is recommended for long ab initio MD runs.", &
346 : usage="FFTW_PLAN_TYPE PATIENT", &
347 : citations=[Frigo2005], &
348 : default_i_val=fftw_plan_estimate, &
349 : enum_i_vals=[fftw_plan_estimate, fftw_plan_measure, fftw_plan_patient, fftw_plan_exhaustive], &
350 : enum_c_vals=s2a("ESTIMATE", &
351 : "MEASURE", &
352 : "PATIENT", &
353 : "EXHAUSTIVE"), &
354 : enum_desc=s2a("Quick estimate, no runtime measurements.", &
355 : "Quick measurement, somewhat faster FFTs.", &
356 : "Measurements trying a wider range of possibilities.", &
357 15022 : "Measurements trying all possibilities - use with caution."))
358 7511 : CALL section_add_keyword(section, keyword)
359 7511 : CALL keyword_release(keyword)
360 :
361 : CALL keyword_create(keyword, __LOCATION__, name="FFT_POOL_SCRATCH_LIMIT", &
362 : description="Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit", &
363 7511 : usage="FFT_POOL_SCRATCH_LIMIT {INTEGER}", default_i_val=15)
364 7511 : CALL section_add_keyword(section, keyword)
365 7511 : CALL keyword_release(keyword)
366 :
367 : CALL keyword_create(keyword, __LOCATION__, name="ALLTOALL_SGL", &
368 : description="All-to-all communication (FFT) should use single precision", &
369 : usage="ALLTOALL_SGL YES", &
370 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
371 7511 : CALL section_add_keyword(section, keyword)
372 7511 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
375 : variants=["IOLEVEL"], &
376 : description="How much output is written out.", &
377 : usage="PRINT_LEVEL HIGH", &
378 : default_i_val=medium_print_level, enum_c_vals= &
379 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
380 : enum_desc=s2a("Almost no output", &
381 : "Little output", "Quite some output", "Lots of output", &
382 : "Everything is written out, useful for debugging purposes only"), &
383 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
384 15022 : high_print_level, debug_print_level])
385 7511 : CALL section_add_keyword(section, keyword)
386 7511 : CALL keyword_release(keyword)
387 :
388 : CALL keyword_create( &
389 : keyword, __LOCATION__, name="PROGRAM_NAME", &
390 : variants=["PROGRAM"], &
391 : description="Which program should be run", &
392 : usage="PROGRAM_NAME {STRING}", &
393 : enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), &
394 : enum_desc=s2a("Runs single atom calculations", &
395 : "Runs N independent jobs in a single run", &
396 : "Do some benchmarking and testing", &
397 : "Runs one of the CP2K package", &
398 : "A tool to optimize parameters in a CP2K input", &
399 : "A tool to create a MOLOPT or ADMM basis for a given set"// &
400 : " of training structures", &
401 : "Runs Tree Monte Carlo algorithm using additional input file(s)", &
402 : "Runs (Tree) Monte Carlo trajectory file analysis", &
403 : "Runs swarm based calculation"), &
404 : enum_i_vals=[do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &
405 : do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm], &
406 15022 : default_i_val=do_cp2k)
407 7511 : CALL section_add_keyword(section, keyword)
408 7511 : CALL keyword_release(keyword)
409 :
410 : CALL keyword_create(keyword, __LOCATION__, name="PROJECT_NAME", &
411 : variants=["PROJECT"], &
412 : description="Name of the project (used to build the name of the "// &
413 : "trajectory, and other files generated by the program)", &
414 : usage="PROJECT_NAME {STRING}", &
415 15022 : default_c_val="PROJECT")
416 7511 : CALL section_add_keyword(section, keyword)
417 7511 : CALL keyword_release(keyword)
418 :
419 : CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_FILE_NAME", &
420 : description="Name of the output file. "// &
421 : "Relevant only if automatically started (through farming for example). "// &
422 : "If empty uses the project name as basis for it.", &
423 7511 : usage="OUTPUT_FILE_NAME {filename}", default_lc_val="")
424 7511 : CALL section_add_keyword(section, keyword)
425 7511 : CALL keyword_release(keyword)
426 :
427 : CALL keyword_create( &
428 : keyword, __LOCATION__, name="RUN_TYPE", &
429 : description="Selects the top-level task CP2K should run, such as an energy, "// &
430 : "energy-and-force, molecular dynamics, geometry optimization, or response calculation.", &
431 : usage="RUN_TYPE MD", &
432 : default_i_val=energy_force_run, &
433 : citations=[Ceriotti2014, Schonherr2014], &
434 : enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &
435 : "MC", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &
436 : "BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &
437 : "MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &
438 : "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &
439 : "EHRENFEST_DYN", "TAMC", "TMC", "DRIVER", "NEGF", "MIMIC", "RTP", &
440 : "MTLR"), &
441 : enum_i_vals=[none_run, energy_run, energy_force_run, mol_dyn_run, &
442 : geo_opt_run, mon_car_run, debug_run, &
443 : bsse_run, linear_response_run, pint_run, vib_anal, do_band, &
444 : cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &
445 : mon_car_run, linear_response_run, &
446 : vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, &
447 : driver_run, negf_run, mimic_run, real_time_propagation, mtlr_run], &
448 : enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
449 : "Molecular Dynamics", "Geometry Optimization", "Monte Carlo", &
450 : "Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
451 : "Path integral", "Vibrational analysis", "Band methods", &
452 : "Cell optimization. Both cell vectors and atomic positions are optimised.", &
453 : "Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
454 : "Alias for MC", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
455 : "Real Time propagation run (fixed ionic positions)", &
456 : "Ehrenfest dynamics (using real time propagation of the wavefunction)", &
457 : "Temperature Accelerated Monte Carlo (TAMC)", &
458 : "Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
459 : "i-PI driver mode", &
460 : "Non-equilibrium Green's function method", &
461 : "Run as a client in a simulation through the MiMiC framework", &
462 : "Alias for RT_PROPAGATION", &
463 22533 : "Minimum tracking linear response calculation for Hubbard U and Hund's J"))
464 7511 : CALL section_add_keyword(section, keyword)
465 7511 : CALL keyword_release(keyword)
466 :
467 : CALL keyword_create(keyword, __LOCATION__, name="WALLTIME", &
468 : variants=["WALLTI"], &
469 : description="Maximum execution time for this run. Time in seconds or in HH:MM:SS.", &
470 15022 : usage="WALLTIME {real} or {HH:MM:SS}", default_lc_val="")
471 7511 : CALL section_add_keyword(section, keyword)
472 7511 : CALL keyword_release(keyword)
473 :
474 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_INPUT", &
475 : description="If the input should be echoed to the output with all the "// &
476 : "defaults made explicit", &
477 7511 : usage="ECHO_INPUT NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
478 7511 : CALL section_add_keyword(section, keyword)
479 7511 : CALL keyword_release(keyword)
480 :
481 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_ALL_HOSTS", &
482 : description="Echo a list of hostname and pid for all MPI processes.", &
483 7511 : usage="ECHO_ALL_HOSTS NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
484 7511 : CALL section_add_keyword(section, keyword)
485 7511 : CALL keyword_release(keyword)
486 :
487 : CALL keyword_create(keyword, __LOCATION__, name="ENABLE_MPI_IO", &
488 : description="Enable MPI parallelization for all supported I/O routines "// &
489 : "Currently, only cube file writer/reader routines use MPI I/O. Disabling "// &
490 : "this flag might speed up calculations dominated by I/O.", &
491 7511 : usage="ENABLE_MPI_IO FALSE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
492 7511 : CALL section_add_keyword(section, keyword)
493 7511 : CALL keyword_release(keyword)
494 :
495 : CALL keyword_create(keyword, __LOCATION__, name="TRACE", &
496 : description="If a debug trace of the execution of the program should be written", &
497 : usage="TRACE", &
498 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
499 7511 : CALL section_add_keyword(section, keyword)
500 7511 : CALL keyword_release(keyword)
501 :
502 : CALL keyword_create(keyword, __LOCATION__, name="TRACE_MASTER", &
503 : description="For parallel TRACEd runs: only the master node writes output.", &
504 : usage="TRACE_MASTER", &
505 7511 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
506 7511 : CALL section_add_keyword(section, keyword)
507 7511 : CALL keyword_release(keyword)
508 :
509 : CALL keyword_create( &
510 : keyword, __LOCATION__, name="TRACE_MAX", &
511 : description="Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.", &
512 7511 : usage="TRACE_MAX 100", default_i_val=HUGE(0))
513 7511 : CALL section_add_keyword(section, keyword)
514 7511 : CALL keyword_release(keyword)
515 :
516 : CALL keyword_create( &
517 : keyword, __LOCATION__, name="TRACE_ROUTINES", &
518 : description="A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.", &
519 : usage="TRACE_ROUTINES {routine_name1} {routine_name2} ...", type_of_var=char_t, &
520 7511 : n_var=-1)
521 7511 : CALL section_add_keyword(section, keyword)
522 7511 : CALL keyword_release(keyword)
523 :
524 : CALL keyword_create( &
525 : keyword, __LOCATION__, name="FLUSH_SHOULD_FLUSH", &
526 : description="Flush output regularly, enabling this option might degrade performance significantly on certain machines.", &
527 : usage="FLUSH_SHOULD_FLUSH", &
528 7511 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
529 7511 : CALL section_add_keyword(section, keyword)
530 7511 : CALL keyword_release(keyword)
531 :
532 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH", &
533 : description="At the end of the run write a callgraph to file, "// &
534 : "which contains detailed timing informations. "// &
535 : "This callgraph can be viewed e.g. with the open-source program kcachegrind.", &
536 : usage="CALLGRAPH {NONE|MASTER|ALL}", &
537 : default_i_val=CALLGRAPH_NONE, lone_keyword_i_val=CALLGRAPH_MASTER, &
538 : enum_c_vals=s2a("NONE", "MASTER", "ALL"), &
539 : enum_desc=s2a("No callgraph gets written", &
540 : "Only the master process writes his callgraph", &
541 : "All processes write their callgraph (into a separate files)."), &
542 7511 : enum_i_vals=[CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL])
543 7511 : CALL section_add_keyword(section, keyword)
544 7511 : CALL keyword_release(keyword)
545 :
546 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH_FILE_NAME", &
547 : description="Name of the callgraph file, which is written at the end of the run. "// &
548 : "If not specified the project name will be used as filename.", &
549 7511 : usage="CALLGRAPH_FILE_NAME {filename}", default_lc_val="")
550 7511 : CALL section_add_keyword(section, keyword)
551 7511 : CALL keyword_release(keyword)
552 :
553 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
554 : description="Initial seed for the global (pseudo)random number generator "// &
555 : "to create a stream of normally Gaussian distributed random numbers. "// &
556 : "Exactly 1 or 6 positive integer values are expected. A single value is "// &
557 : "replicated to fill up the full seed array with 6 numbers.", &
558 : n_var=-1, &
559 : type_of_var=integer_t, &
560 : usage="SEED {INTEGER} .. {INTEGER}", &
561 7511 : default_i_vals=[2000])
562 7511 : CALL section_add_keyword(section, keyword)
563 7511 : CALL keyword_release(keyword)
564 :
565 : CALL keyword_create(keyword, __LOCATION__, name="SAVE_MEM", &
566 : description="Some sections of the input structure are deallocated when not needed,"// &
567 : " and reallocated only when used. This reduces the required maximum memory.", &
568 : usage="SAVE_MEM", &
569 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
570 7511 : CALL section_add_keyword(section, keyword)
571 7511 : CALL keyword_release(keyword)
572 :
573 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TIMINGS", description= &
574 : "Controls the printing of the timing report at the end of CP2K execution", &
575 7511 : print_level=silent_print_level, filename="__STD_OUT__")
576 :
577 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
578 : description="Specify % of CPUTIME above which the contribution will be inserted in the"// &
579 : " final timing report (e.g. 0.02 = 2%)", &
580 : usage="THRESHOLD {REAL}", &
581 7511 : default_r_val=0.02_dp)
582 7511 : CALL section_add_keyword(print_key, keyword)
583 7511 : CALL keyword_release(keyword)
584 :
585 : CALL keyword_create(keyword, __LOCATION__, name="SORT_BY_SELF_TIME", &
586 : description="Sort the final timing report by the average self (exclusive) time instead of the "// &
587 : "total (inclusive) time of a routine", &
588 : usage="SORT_BY_SELF_TIME on", &
589 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
590 7511 : CALL section_add_keyword(print_key, keyword)
591 7511 : CALL keyword_release(keyword)
592 :
593 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_MAXLOC", &
594 : description="Report the rank with the slowest maximum self timing."// &
595 : " Can be used to debug hard- or software."// &
596 : " Also enables ECHO_ALL_HOSTS to link rank to hostname.", &
597 : usage="REPORT_MAXLOC on", &
598 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
599 7511 : CALL section_add_keyword(print_key, keyword)
600 7511 : CALL keyword_release(keyword)
601 :
602 : CALL keyword_create(keyword, __LOCATION__, name="TIME_MPI", &
603 : description="Include message_passing calls in the timing report (useful with CALLGRAPH).", &
604 : usage="TIME_MPI .FALSE.", &
605 7511 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
606 7511 : CALL section_add_keyword(print_key, keyword)
607 7511 : CALL keyword_release(keyword)
608 :
609 : CALL keyword_create(keyword, __LOCATION__, name="TIMINGS_LEVEL", &
610 : description="Specify the level of timings report. "// &
611 : "Possible values are: 0 (report only CP2K root timer), 1 (all timers).", &
612 : usage="TIMINGS_LEVEL 1", &
613 7511 : default_i_val=default_timings_level, lone_keyword_i_val=default_timings_level)
614 7511 : CALL section_add_keyword(print_key, keyword)
615 7511 : CALL keyword_release(keyword)
616 :
617 7511 : CALL section_add_subsection(section, print_key)
618 7511 : CALL section_release(print_key)
619 :
620 : CALL cp_print_key_section_create(print_key, __LOCATION__, "REFERENCES", description= &
621 : "Controls the printing of the references relevant to the calculations performed", &
622 7511 : print_level=silent_print_level, filename="__STD_OUT__")
623 7511 : CALL section_add_subsection(section, print_key)
624 7511 : CALL section_release(print_key)
625 :
626 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
627 : description="controls the printing of initialization controlled by the global section", &
628 7511 : print_level=silent_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
629 7511 : CALL section_add_subsection(section, print_key)
630 7511 : CALL section_release(print_key)
631 :
632 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", description= &
633 : "controls the printing of physical and mathematical constants", &
634 7511 : print_level=medium_print_level, filename="__STD_OUT__")
635 :
636 : CALL keyword_create(keyword, __LOCATION__, name="BASIC_DATA_TYPES", &
637 : description="Controls the printing of the basic data types.", &
638 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
639 7511 : CALL section_add_keyword(print_key, keyword)
640 7511 : CALL keyword_release(keyword)
641 : CALL keyword_create(keyword, __LOCATION__, name="physcon", &
642 : description="if the printkey is active prints the physical constants", &
643 7511 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
644 7511 : CALL section_add_keyword(print_key, keyword)
645 7511 : CALL keyword_release(keyword)
646 : CALL keyword_create(keyword, __LOCATION__, name="SPHERICAL_HARMONICS", &
647 : description="if the printkey is active prints the spherical harmonics", &
648 7511 : default_i_val=-1, type_of_var=integer_t)
649 7511 : CALL section_add_keyword(print_key, keyword)
650 7511 : CALL keyword_release(keyword)
651 : CALL keyword_create(keyword, __LOCATION__, name="RNG_MATRICES", &
652 : description="Prints the transformation matrices used by the random number generator", &
653 : default_l_val=.FALSE., &
654 7511 : lone_keyword_l_val=.TRUE.)
655 7511 : CALL section_add_keyword(print_key, keyword)
656 7511 : CALL keyword_release(keyword)
657 : CALL keyword_create(keyword, __LOCATION__, name="RNG_CHECK", &
658 : description="Performs a check of the global (pseudo)random "// &
659 : "number generator (RNG) and prints the result", &
660 : default_l_val=.FALSE., &
661 7511 : lone_keyword_l_val=.TRUE.)
662 7511 : CALL section_add_keyword(print_key, keyword)
663 7511 : CALL keyword_release(keyword)
664 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_GAUSSIAN_RNG", &
665 : description="Prints the initial status of the global Gaussian "// &
666 : "(pseudo)random number stream which is mostly used for "// &
667 : "the velocity initialization", &
668 : default_l_val=.FALSE., &
669 7511 : lone_keyword_l_val=.TRUE.)
670 7511 : CALL section_add_keyword(print_key, keyword)
671 7511 : CALL keyword_release(keyword)
672 :
673 7511 : CALL section_add_subsection(section, print_key)
674 7511 : CALL section_release(print_key)
675 7511 : NULLIFY (sub_section)
676 : ! FM section
677 7511 : CALL create_fm_section(sub_section)
678 7511 : CALL section_add_subsection(section, sub_section)
679 7511 : CALL section_release(sub_section)
680 : ! DBCSR options
681 7511 : CALL create_dbcsr_section(sub_section)
682 7511 : CALL section_add_subsection(section, sub_section)
683 7511 : CALL section_release(sub_section)
684 : ! FM diagonalization redistribution rules
685 7511 : CALL create_fm_diag_rules_section(sub_section)
686 7511 : CALL section_add_subsection(section, sub_section)
687 7511 : CALL section_release(sub_section)
688 : ! Grid library
689 7511 : CALL create_grid_section(sub_section)
690 7511 : CALL section_add_subsection(section, sub_section)
691 7511 : CALL section_release(sub_section)
692 :
693 7511 : END SUBROUTINE create_global_section
694 :
695 : ! **************************************************************************************************
696 : !> \brief Creates the dbcsr section for configuring FM
697 : !> \param section ...
698 : !> \date 2011-04-05
699 : !> \author Florian Schiffmann
700 : ! **************************************************************************************************
701 7511 : SUBROUTINE create_fm_section(section)
702 : TYPE(section_type), POINTER :: section
703 :
704 : INTEGER :: default_matmul
705 : TYPE(keyword_type), POINTER :: keyword
706 :
707 7511 : CPASSERT(.NOT. ASSOCIATED(section))
708 : CALL section_create(section, __LOCATION__, name="FM", &
709 : description="Configuration options for the full matrices.", &
710 7511 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
711 :
712 7511 : NULLIFY (keyword)
713 :
714 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCKS", &
715 : description="Defines the number of rows per scalapack block in "// &
716 : "the creation of block cyclic dense matrices. "// &
717 : "Use an internal default if zero or negative.", &
718 7511 : default_i_val=cp_fm_struct_get_nrow_block())
719 7511 : CALL section_add_keyword(section, keyword)
720 7511 : CALL keyword_release(keyword)
721 :
722 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCKS", &
723 : description="Defines the number of columns per scalapack block in "// &
724 : "the creation of vlock cyclic dense matrices. "// &
725 : "Use an internal default if zero or negative.", &
726 7511 : default_i_val=cp_fm_struct_get_ncol_block())
727 7511 : CALL section_add_keyword(section, keyword)
728 7511 : CALL keyword_release(keyword)
729 :
730 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_BLOCK_SIZE", &
731 : description="Ensure for small matrices that the layout is compatible "// &
732 : "with bigger ones, i.e. no subdivision is performed (can break LAPACK).", &
733 : usage="FORCE_BLOCK_SIZE", &
734 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
735 7511 : CALL section_add_keyword(section, keyword)
736 7511 : CALL keyword_release(keyword)
737 :
738 : #if defined(__COSMA)
739 7511 : default_matmul = do_cosma
740 : #else
741 : default_matmul = do_scalapack
742 : #endif
743 :
744 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_MATRIX_MULTIPLICATION", &
745 : description="Allows to switch between scalapack pxgemm and COSMA pxgemm. "// &
746 : "COSMA reduces the communication costs but increases the memory demands. "// &
747 : "The performance of Scalapack's pxgemm on GPU's depends "// &
748 : "crucially on the BLOCK_SIZES. Make sure optimized kernels are available.", &
749 : default_i_val=default_matmul, &
750 : enum_i_vals=[do_scalapack, do_scalapack, do_cosma], &
751 : enum_c_vals=s2a("SCALAPACK", "PDGEMM", "COSMA"), &
752 : enum_desc=s2a("Standard ScaLAPACK pdgemm", &
753 : "Alias for ScaLAPACK", &
754 7511 : "COSMA is employed. See <https://github.com/eth-cscs/COSMA>."))
755 7511 : CALL section_add_keyword(section, keyword)
756 7511 : CALL keyword_release(keyword)
757 :
758 : !
759 7511 : END SUBROUTINE create_fm_section
760 : ! **************************************************************************************************
761 : !> \brief Creates the input section used to define the heuristic rules which determine if
762 : !> a FM matrix should be redistributed before diagonalizing it.
763 : !> \param section the input section to create
764 : !> \author Nico Holmberg [01.2018]
765 : ! **************************************************************************************************
766 7511 : SUBROUTINE create_fm_diag_rules_section(section)
767 : TYPE(section_type), POINTER :: section
768 :
769 : TYPE(keyword_type), POINTER :: keyword
770 :
771 7511 : CPASSERT(.NOT. ASSOCIATED(section))
772 : CALL section_create(section, __LOCATION__, name="FM_DIAG_SETTINGS", &
773 : description="This section defines a set of heuristic rules which are "// &
774 : "used to calculate the optimal number of CPUs, M, needed to diagonalize a "// &
775 : "full matrix distributed on N processors (FM type). If M < N, the matrix "// &
776 : "is redistributed onto M processors before it is diagonalized. "// &
777 : "The optimal value is calculate according to M = ((K+a*x-1)/(a*x))*a, "// &
778 : "where K is the size of the matrix, and {a, x} are integers defined below. "// &
779 : "The default values have been selected based on timings on a Cray XE6. "// &
780 : "Supports diagonalization libraries SL and ELPA (see keyword ELPA_FORCE_REDISTRIBUTE).", &
781 7511 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
782 :
783 7511 : NULLIFY (keyword)
784 :
785 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_A", &
786 : description="Parameter used for defining the rule which determines the optimal "// &
787 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
788 : "number of CPUs will be an integer multiple of this variable.", &
789 : usage="PARAMETER_A 4", type_of_var=integer_t, &
790 7511 : default_i_val=4)
791 7511 : CALL section_add_keyword(section, keyword)
792 7511 : CALL keyword_release(keyword)
793 :
794 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_X", &
795 : description="Parameter used for defining the rule which determines the optimal "// &
796 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
797 : "number of CPUs will be roughly proportional to this value.", &
798 : usage="PARAMETER_X 60", type_of_var=integer_t, &
799 7511 : default_i_val=60)
800 7511 : CALL section_add_keyword(section, keyword)
801 7511 : CALL keyword_release(keyword)
802 :
803 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_FM_REDISTRIBUTE", &
804 : description="Controls printing of information related to this section. For each "// &
805 : "diagonalized matrix, prints the size of the matrix, the optimal number of CPUs, "// &
806 : "as well as notifies if the matrix was redistributed. Useful for testing.", &
807 : usage="PRINT_FM_REDISTRIBUTE", type_of_var=logical_t, &
808 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
809 7511 : CALL section_add_keyword(section, keyword)
810 7511 : CALL keyword_release(keyword)
811 :
812 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_FORCE_REDISTRIBUTE", &
813 : description="Controls how to perform redistribution when ELPA is used for diagonalization. "// &
814 : "By default, matrices are redistributed only when required by the ELPA layout. "// &
815 : "Turning on this keyword also applies the defined rules to reduce the number of "// &
816 : "processors, using a layout without empty process rows or columns.", &
817 : usage="ELPA_FORCE_REDISTRIBUTE", type_of_var=logical_t, &
818 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
819 7511 : CALL section_add_keyword(section, keyword)
820 7511 : CALL keyword_release(keyword)
821 :
822 7511 : END SUBROUTINE create_fm_diag_rules_section
823 :
824 : ! **************************************************************************************************
825 : !> \brief Creates the section for configuring the grid library
826 : !> \param section ...
827 : !> \author Ole Schuett
828 : ! **************************************************************************************************
829 7511 : SUBROUTINE create_grid_section(section)
830 : TYPE(section_type), POINTER :: section
831 :
832 : TYPE(keyword_type), POINTER :: keyword
833 :
834 7511 : CPASSERT(.NOT. ASSOCIATED(section))
835 : CALL section_create(section, __LOCATION__, name="GRID", &
836 : description="Configuration options for the grid library, "// &
837 : "which performs e.g. the collocate and integrate of the GPW method.", &
838 7511 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
839 :
840 7511 : NULLIFY (keyword)
841 : CALL keyword_create(keyword, __LOCATION__, name="BACKEND", &
842 : description="Selects the backed used by the grid library.", &
843 : default_i_val=GRID_BACKEND_AUTO, &
844 : enum_i_vals=[GRID_BACKEND_AUTO, GRID_BACKEND_REF, GRID_BACKEND_CPU, &
845 : GRID_BACKEND_DGEMM, GRID_BACKEND_GPU], &
846 : enum_c_vals=s2a("AUTO", "REFERENCE", "CPU", "DGEMM", "GPU"), &
847 : enum_desc=s2a("Let the grid library pick the backend automatically", &
848 : "Reference backend implementation", &
849 : "Optimized CPU backend", &
850 : "Alternative CPU backend based on DGEMM", &
851 7511 : "GPU backend optimized for NVIDIA and AMD GPU"))
852 7511 : CALL section_add_keyword(section, keyword)
853 7511 : CALL keyword_release(keyword)
854 :
855 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE", &
856 : description="When enabled the reference backend is run in shadow mode "// &
857 : "and its results are compared with those from the selected backend. "// &
858 : "If the two results differ by too much then the calculation is aborted.", &
859 7511 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
860 7511 : CALL section_add_keyword(section, keyword)
861 7511 : CALL keyword_release(keyword)
862 :
863 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_CUTOFF", &
864 : description="When enabled the cpu backend "// &
865 : "apply a spherical cutoff on the top of the cube. "// &
866 : "There is a performance penalty using it in "// &
867 : "combination with the cpu backend but it is on by "// &
868 : "default for the regtests", default_l_val=.TRUE., &
869 7511 : lone_keyword_l_val=.TRUE.)
870 7511 : CALL section_add_keyword(section, keyword)
871 7511 : CALL keyword_release(keyword)
872 :
873 7511 : END SUBROUTINE create_grid_section
874 :
875 : END MODULE input_cp2k_global
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