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_dbcsr_cp2k_link, ONLY: create_dbcsr_section
24 : USE cp_fm_cholesky, ONLY: FM_CHOLESKY_TYPE_DEFAULT,&
25 : FM_CHOLESKY_TYPE_DLAF,&
26 : FM_CHOLESKY_TYPE_SCALAPACK
27 : USE cp_fm_diag, ONLY: FM_DIAG_TYPE_CUSOLVER,&
28 : FM_DIAG_TYPE_DEFAULT,&
29 : FM_DIAG_TYPE_DLAF,&
30 : FM_DIAG_TYPE_ELPA,&
31 : FM_DIAG_TYPE_SCALAPACK
32 : USE cp_fm_elpa, ONLY: elpa_kernel_descriptions,&
33 : elpa_kernel_ids,&
34 : elpa_kernel_names,&
35 : elpa_one_stage,&
36 : elpa_print,&
37 : elpa_qr
38 : USE cp_fm_struct, ONLY: cp_fm_struct_get_ncol_block,&
39 : cp_fm_struct_get_nrow_block
40 : USE cp_output_handling, ONLY: add_last_numeric,&
41 : cp_print_key_section_create,&
42 : debug_print_level,&
43 : high_print_level,&
44 : low_print_level,&
45 : medium_print_level,&
46 : silent_print_level
47 : USE grid_api, ONLY: GRID_BACKEND_AUTO,&
48 : GRID_BACKEND_CPU,&
49 : GRID_BACKEND_DGEMM,&
50 : GRID_BACKEND_GPU,&
51 : GRID_BACKEND_HIP,&
52 : GRID_BACKEND_REF
53 : USE input_constants, ONLY: &
54 : bsse_run, callgraph_all, callgraph_master, callgraph_none, cell_opt_run, debug_run, &
55 : do_atom, do_band, do_cosma, do_cp2k, do_dgemm_blas, do_dgemm_spla, do_farming, &
56 : do_fft_fftw3, do_fft_sg, do_opt_basis, do_optimize_input, do_scalapack, do_swarm, do_tamc, &
57 : do_test, do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, energy_force_run, energy_run, &
58 : fftw_plan_estimate, fftw_plan_exhaustive, fftw_plan_measure, fftw_plan_patient, gaussian, &
59 : geo_opt_run, linear_response_run, mimic_run, mol_dyn_run, mon_car_run, negf_run, none_run, &
60 : pint_run, real_time_propagation, tree_mc_run, vib_anal
61 : USE input_keyword_types, ONLY: keyword_create,&
62 : keyword_release,&
63 : keyword_type
64 : USE input_section_types, ONLY: section_add_keyword,&
65 : section_add_subsection,&
66 : section_create,&
67 : section_release,&
68 : section_type
69 : USE input_val_types, ONLY: char_t,&
70 : integer_t,&
71 : logical_t
72 : USE kinds, ONLY: dp
73 : USE string_utilities, ONLY: s2a
74 : USE timings, ONLY: default_timings_level
75 : #include "./base/base_uses.f90"
76 :
77 : IMPLICIT NONE
78 : PRIVATE
79 :
80 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
81 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_global'
82 :
83 : PUBLIC :: create_global_section
84 :
85 : CONTAINS
86 :
87 : ! **************************************************************************************************
88 : !> \brief section to hold global settings for the whole program
89 : !> \param section the section to be created
90 : !> \author fawzi
91 : ! **************************************************************************************************
92 15697 : SUBROUTINE create_global_section(section)
93 : TYPE(section_type), POINTER :: section
94 :
95 : INTEGER :: default_dgemm
96 : TYPE(keyword_type), POINTER :: keyword
97 : TYPE(section_type), POINTER :: print_key, sub_section
98 :
99 15697 : NULLIFY (print_key)
100 15697 : CPASSERT(.NOT. ASSOCIATED(section))
101 : CALL section_create(section, __LOCATION__, name="GLOBAL", &
102 : description="Section with general information on which kind "// &
103 : "of simulation to perform and parameters for the whole PROGRAM", &
104 15697 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
105 :
106 15697 : NULLIFY (keyword)
107 : CALL keyword_create(keyword, __LOCATION__, name="BLACS_GRID", &
108 : description="how to distribute the processors on the 2d grid needed "// &
109 : "by BLACS (and thus SCALAPACK)", usage="BLACS_GRID SQUARE", &
110 : default_i_val=BLACS_GRID_SQUARE, enum_c_vals=s2a("SQUARE", "ROW", "COLUMN"), &
111 : enum_desc=s2a("Distribution by matrix blocks", "Distribution by matrix rows", &
112 : "Distribution by matrix columns"), &
113 15697 : enum_i_vals=[BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL])
114 15697 : CALL section_add_keyword(section, keyword)
115 15697 : CALL keyword_release(keyword)
116 :
117 : CALL keyword_create(keyword, __LOCATION__, name="BLACS_REPEATABLE", &
118 : description="Use a topology for BLACS collectives that is guaranteed to be repeatable "// &
119 : "on homogeneous architectures", &
120 : usage="BLACS_REPEATABLE", &
121 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
122 15697 : CALL section_add_keyword(section, keyword)
123 15697 : CALL keyword_release(keyword)
124 :
125 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DIAG_LIBRARY", &
126 : description="Specifies the diagonalization library to be used. If not available, "// &
127 : "the ScaLAPACK library is used", &
128 : usage="PREFERRED_DIAG_LIBRARY ELPA", &
129 : enum_i_vals=[FM_DIAG_TYPE_ELPA, &
130 : FM_DIAG_TYPE_SCALAPACK, &
131 : FM_DIAG_TYPE_SCALAPACK, &
132 : FM_DIAG_TYPE_CUSOLVER, &
133 : FM_DIAG_TYPE_DLAF], &
134 : enum_c_vals=s2a("ELPA", "ScaLAPACK", "SL", "CUSOLVER", "DLAF"), &
135 : enum_desc=s2a("ELPA library", &
136 : "ScaLAPACK library", &
137 : "ScaLAPACK library (shorthand)", &
138 : "cuSOLVER (CUDA GPU library)", &
139 : "DLA-Future (CUDA/HIP GPU library)"), &
140 15697 : default_i_val=FM_DIAG_TYPE_DEFAULT)
141 15697 : CALL section_add_keyword(section, keyword)
142 15697 : CALL keyword_release(keyword)
143 :
144 : CALL keyword_create(keyword, __LOCATION__, name="CUSOLVER_GENERALIZED", &
145 : description="Use cuSOLVERMp to solve the generalized eigenvalue problem directly on the GPU", &
146 : usage="CUSOLVER_GENERALIZED", &
147 15697 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
148 15697 : CALL section_add_keyword(section, keyword)
149 15697 : CALL keyword_release(keyword)
150 :
151 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_CHOLESKY_LIBRARY", &
152 : description="Specifies Cholesky decomposition library to be used. If not available, "// &
153 : "the ScaLAPACK library is used", &
154 : usage="PREFERRED_CHOLESKY_LIBRARY DLAF", &
155 : enum_i_vals=[FM_CHOLESKY_TYPE_SCALAPACK, &
156 : FM_CHOLESKY_TYPE_SCALAPACK, &
157 : FM_CHOLESKY_TYPE_DLAF], &
158 : enum_c_vals=s2a("ScaLAPACK", "SL", "DLAF"), &
159 : enum_desc=s2a("ScaLAPACK library", &
160 : "ScaLAPACK library (shorthand)", &
161 : "DLA-Future (CUDA/HIP GPU library)"), &
162 15697 : default_i_val=FM_CHOLESKY_TYPE_DEFAULT)
163 15697 : CALL section_add_keyword(section, keyword)
164 15697 : CALL keyword_release(keyword)
165 :
166 : #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
167 : default_dgemm = do_dgemm_spla
168 : #else
169 15697 : default_dgemm = do_dgemm_blas
170 : #endif
171 : CALL keyword_create(keyword, __LOCATION__, name="PREFERRED_DGEMM_LIBRARY", &
172 : description="Specifies the DGEMM library to be used. If not available, "// &
173 : "the BLAS routine is used. This keyword affects some DGEMM calls in the WFC code and turns on their "// &
174 : "acceleration with SpLA. This keyword affects only local DGEMM calls, not the calls to PDGEMM "// &
175 : "(see keyword FM%TYPE_OF_MATRIX_MULTIPLICATION).", &
176 : usage="PREFERRED_DGEMM_LIBRARY SPLA", &
177 : default_i_val=default_dgemm, &
178 : enum_i_vals=[do_dgemm_spla, do_dgemm_blas], &
179 : enum_c_vals=s2a("SPLA", "BLAS"), &
180 15697 : enum_desc=s2a("SPLA library", "BLAS library"))
181 15697 : CALL section_add_keyword(section, keyword)
182 15697 : CALL keyword_release(keyword)
183 :
184 : CALL keyword_create(keyword, __LOCATION__, name="EPS_CHECK_DIAG", &
185 : description="Check that the orthonormality of the eigenvectors after a diagonalization "// &
186 : "fulfills the specified numerical accuracy. A negative threshold value disables the check.", &
187 : usage="EPS_CHECK_DIAG 1.0E-14", &
188 15697 : default_r_val=-1.0_dp)
189 15697 : CALL section_add_keyword(section, keyword)
190 15697 : CALL keyword_release(keyword)
191 :
192 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_KERNEL", &
193 : description="Specifies the kernel to be used when ELPA is in use", &
194 : default_i_val=elpa_kernel_ids(1), &
195 : enum_i_vals=elpa_kernel_ids, &
196 : enum_c_vals=elpa_kernel_names, &
197 15697 : enum_desc=elpa_kernel_descriptions)
198 15697 : CALL section_add_keyword(section, keyword)
199 15697 : CALL keyword_release(keyword)
200 :
201 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_NEIGVEC_MIN", &
202 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
203 : "the ELPA library. The eigensolver from the ScaLAPACK library is used as fallback "// &
204 : "for all smaller cases", &
205 : usage="ELPA_NEIGVEC_MIN 32", &
206 15697 : default_i_val=MIN(cp_fm_struct_get_nrow_block(), cp_fm_struct_get_ncol_block()))
207 15697 : CALL section_add_keyword(section, keyword)
208 15697 : CALL keyword_release(keyword)
209 :
210 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_QR", &
211 : description="For ELPA, enable a blocked QR step when reducing the input matrix "// &
212 : "to banded form before diagonalization. Requires ELPA version 201505 or newer and "// &
213 : "is automatically deactivated otherwise. QR is activated only when the matrix size "// &
214 : "is suitable. Keyword ELPA_PRINT helps identify suitable cases. Can accelerate "// &
215 : "diagonalization for suitable matrices.", &
216 : usage="ELPA_QR", &
217 15697 : default_l_val=elpa_qr, lone_keyword_l_val=.TRUE.)
218 15697 : CALL section_add_keyword(section, keyword)
219 15697 : CALL keyword_release(keyword)
220 :
221 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_ONE_STAGE", &
222 : description="For ELPA, enable the one-stage solver (instead of the two-stage solver). "// &
223 : "Please note, ELPA_QR and ELPA_KERNEL settings may be ignored.", &
224 : usage="ELPA_ONE_STAGE", &
225 15697 : default_l_val=elpa_one_stage, lone_keyword_l_val=.TRUE.)
226 15697 : CALL section_add_keyword(section, keyword)
227 15697 : CALL keyword_release(keyword)
228 :
229 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_PRINT", &
230 : description="Controls the printing of ELPA diagonalization information. "// &
231 : "Useful for testing purposes, especially together with keyword ELPA_QR.", &
232 15697 : usage="ELPA_PRINT", default_l_val=elpa_print, lone_keyword_l_val=.TRUE.)
233 15697 : CALL section_add_keyword(section, keyword)
234 15697 : CALL keyword_release(keyword)
235 :
236 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_NEIGVEC_MIN", &
237 : description="Minimum number of eigenvectors for the use of the eigensolver from "// &
238 : "the DLA-Future library. The eigensolver from the ScaLAPACK library is used as fallback "// &
239 : "for all smaller cases", &
240 : usage="DLAF_NEIGVEC_MIN 512", &
241 15697 : default_i_val=1024)
242 15697 : CALL section_add_keyword(section, keyword)
243 15697 : CALL keyword_release(keyword)
244 :
245 : CALL keyword_create(keyword, __LOCATION__, name="DLAF_CHOLESKY_N_MIN", &
246 : description="Minimum matrix size for the use of the Cholesky decomposition from "// &
247 : "the DLA-Future library. The Cholesky decomposition from the ScaLAPACK library is used as fallback "// &
248 : "for all smaller cases", &
249 : usage="DLAF_CHOLESKY_N_MIN 512", &
250 15697 : default_i_val=1024)
251 15697 : CALL section_add_keyword(section, keyword)
252 15697 : CALL keyword_release(keyword)
253 :
254 : CALL keyword_create( &
255 : keyword, __LOCATION__, name="PREFERRED_FFT_LIBRARY", &
256 : description="Specifies the FFT library which should be preferred. "// &
257 : "If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. "// &
258 : "Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. "// &
259 : "Contrary to earlier CP2K versions, all libraries will result in the same grids, "// &
260 : "i.e. the subset of grids which all FFT libraries can transform. "// &
261 : "See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, "// &
262 : "or older results need to be reproduced. "// &
263 : "FFTW3 is often (close to) optimal, and well tested with CP2K.", &
264 : usage="PREFERRED_FFT_LIBRARY FFTW3", &
265 : citations=[Frigo2005], &
266 : default_i_val=do_fft_fftw3, &
267 : enum_i_vals=[do_fft_sg, do_fft_fftw3, do_fft_fftw3], &
268 : enum_c_vals=s2a("FFTSG", "FFTW3", "FFTW"), &
269 : enum_desc=s2a("Stefan Goedecker's FFT (FFTSG), always available, "// &
270 : "will be used in case a FFT library is specified and not available.", &
271 : "a fast portable FFT library. Recommended. "// &
272 : "See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.", &
273 31394 : "Same as FFTW3 (for compatibility with CP2K 2.3)"))
274 15697 : CALL section_add_keyword(section, keyword)
275 15697 : CALL keyword_release(keyword)
276 :
277 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_WISDOM_FILE_NAME", &
278 : description="The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3. "// &
279 : "Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). "// &
280 : "Note that wisdom is not transferable between different computer (architectures). "// &
281 : "Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. "// &
282 : "cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help "// &
283 : "to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.", &
284 15697 : usage="FFTW_WISDOM_FILE_NAME wisdom.dat", default_lc_val="/etc/fftw/wisdom")
285 15697 : CALL section_add_keyword(section, keyword)
286 15697 : CALL keyword_release(keyword)
287 :
288 : CALL keyword_create(keyword, __LOCATION__, name="FFTW_PLAN_TYPE", &
289 : description="FFTW can have improved performance if it is allowed to plan with "// &
290 : "explicit measurements which strategy is best for a given FFT. "// &
291 : "While a plan based on measurements is generally faster, "// &
292 : "differences in machine load will lead to different plans for the same input file, "// &
293 : "and thus numerics for the FFTs will be slightly different from run to run. "// &
294 : "PATIENT planning is recommended for long ab initio MD runs.", &
295 : usage="FFTW_PLAN_TYPE PATIENT", &
296 : citations=[Frigo2005], &
297 : default_i_val=fftw_plan_estimate, &
298 : enum_i_vals=[fftw_plan_estimate, fftw_plan_measure, fftw_plan_patient, fftw_plan_exhaustive], &
299 : enum_c_vals=s2a("ESTIMATE", &
300 : "MEASURE", &
301 : "PATIENT", &
302 : "EXHAUSTIVE"), &
303 : enum_desc=s2a("Quick estimate, no runtime measurements.", &
304 : "Quick measurement, somewhat faster FFTs.", &
305 : "Measurements trying a wider range of possibilities.", &
306 31394 : "Measurements trying all possibilities - use with caution."))
307 15697 : CALL section_add_keyword(section, keyword)
308 15697 : CALL keyword_release(keyword)
309 :
310 : CALL keyword_create(keyword, __LOCATION__, name="EXTENDED_FFT_LENGTHS", &
311 : description="Use fft library specific values for the allows number of points in FFTs. "// &
312 : "The default is to use the internal FFT lengths. For external fft libraries this may "// &
313 : "create an error at the external library level, because the length provided by cp2k is "// &
314 : "not supported by the external library. In this case switch on this keyword "// &
315 : "to obtain, with certain fft libraries, lengths matching the external fft library lengths, or "// &
316 : "larger allowed grids, or grids that more precisely match a given cutoff. "// &
317 : "IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. "// &
318 : "A change of FFT library must therefore be considered equivalent to a change of basis, "// &
319 : "which implies a change of total energy.", &
320 : usage="EXTENDED_FFT_LENGTHS", &
321 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
322 15697 : CALL section_add_keyword(section, keyword)
323 15697 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create(keyword, __LOCATION__, name="FFT_POOL_SCRATCH_LIMIT", &
326 : description="Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit", &
327 15697 : usage="FFT_POOL_SCRATCH_LIMIT {INTEGER}", default_i_val=15)
328 15697 : CALL section_add_keyword(section, keyword)
329 15697 : CALL keyword_release(keyword)
330 :
331 : CALL keyword_create(keyword, __LOCATION__, name="ALLTOALL_SGL", &
332 : description="All-to-all communication (FFT) should use single precision", &
333 : usage="ALLTOALL_SGL YES", &
334 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
335 15697 : CALL section_add_keyword(section, keyword)
336 15697 : CALL keyword_release(keyword)
337 :
338 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
339 : variants=["IOLEVEL"], &
340 : description="How much output is written out.", &
341 : usage="PRINT_LEVEL HIGH", &
342 : default_i_val=medium_print_level, enum_c_vals= &
343 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
344 : enum_desc=s2a("Almost no output", &
345 : "Little output", "Quite some output", "Lots of output", &
346 : "Everything is written out, useful for debugging purposes only"), &
347 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
348 31394 : high_print_level, debug_print_level])
349 15697 : CALL section_add_keyword(section, keyword)
350 15697 : CALL keyword_release(keyword)
351 :
352 : CALL keyword_create( &
353 : keyword, __LOCATION__, name="PROGRAM_NAME", &
354 : variants=["PROGRAM"], &
355 : description="Which program should be run", &
356 : usage="PROGRAM_NAME {STRING}", &
357 : enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), &
358 : enum_desc=s2a("Runs single atom calculations", &
359 : "Runs N independent jobs in a single run", &
360 : "Do some benchmarking and testing", &
361 : "Runs one of the CP2K package", &
362 : "A tool to optimize parameters in a CP2K input", &
363 : "A tool to create a MOLOPT or ADMM basis for a given set"// &
364 : " of training structures", &
365 : "Runs Tree Monte Carlo algorithm using additional input file(s)", &
366 : "Runs (Tree) Monte Carlo trajectory file analysis", &
367 : "Runs swarm based calculation"), &
368 : enum_i_vals=[do_atom, do_farming, do_test, do_cp2k, do_optimize_input, &
369 : do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm], &
370 31394 : default_i_val=do_cp2k)
371 15697 : CALL section_add_keyword(section, keyword)
372 15697 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create(keyword, __LOCATION__, name="PROJECT_NAME", &
375 : variants=["PROJECT"], &
376 : description="Name of the project (used to build the name of the "// &
377 : "trajectory, and other files generated by the program)", &
378 : usage="PROJECT_NAME {STRING}", &
379 31394 : default_c_val="PROJECT")
380 15697 : CALL section_add_keyword(section, keyword)
381 15697 : CALL keyword_release(keyword)
382 :
383 : CALL keyword_create(keyword, __LOCATION__, name="OUTPUT_FILE_NAME", &
384 : description="Name of the output file. "// &
385 : "Relevant only if automatically started (through farming for example). "// &
386 : "If empty uses the project name as basis for it.", &
387 15697 : usage="OUTPUT_FILE_NAME {filename}", default_lc_val="")
388 15697 : CALL section_add_keyword(section, keyword)
389 15697 : CALL keyword_release(keyword)
390 :
391 : CALL keyword_create( &
392 : keyword, __LOCATION__, name="RUN_TYPE", &
393 : description="Type of run that you want to perform Geometry "// &
394 : "optimization, md, montecarlo,...", &
395 : usage="RUN_TYPE MD", &
396 : default_i_val=energy_force_run, &
397 : citations=[Ceriotti2014, Schonherr2014], &
398 : enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", &
399 : "MC", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", &
400 : "BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", &
401 : "MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", &
402 : "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", &
403 : "EHRENFEST_DYN", "TAMC", "TMC", "DRIVER", "NEGF", "MIMIC"), &
404 : enum_i_vals=[none_run, energy_run, energy_force_run, mol_dyn_run, &
405 : geo_opt_run, mon_car_run, debug_run, &
406 : bsse_run, linear_response_run, pint_run, vib_anal, do_band, &
407 : cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, &
408 : mon_car_run, linear_response_run, &
409 : vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, &
410 : driver_run, negf_run, mimic_run], &
411 : enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", &
412 : "Molecular Dynamics", "Geometry Optimization", "Monte Carlo", &
413 : "Performs a Debug analysis", "Basis set superposition error", "Linear Response", &
414 : "Path integral", "Vibrational analysis", "Band methods", &
415 : "Cell optimization. Both cell vectors and atomic positions are optimised.", &
416 : "Alias for ENERGY", "Alias for ENERGY", "Alias for MD", "Alias for GEO_OPT", &
417 : "Alias for MC", "Alias for LR", "Alias for VIBRATIONAL_ANALYSIS", &
418 : "Real Time propagation run (fixed ionic positions)", &
419 : "Ehrenfest dynamics (using real time propagation of the wavefunction)", &
420 : "Temperature Accelerated Monte Carlo (TAMC)", &
421 : "Tree Monte Carlo (TMC), a pre-sampling MC algorithm", &
422 : "i-PI driver mode", &
423 : "Non-equilibrium Green's function method", &
424 47091 : "Run as a client in a simulation through the MiMiC framework"))
425 15697 : CALL section_add_keyword(section, keyword)
426 15697 : CALL keyword_release(keyword)
427 :
428 : CALL keyword_create(keyword, __LOCATION__, name="WALLTIME", &
429 : variants=["WALLTI"], &
430 : description="Maximum execution time for this run. Time in seconds or in HH:MM:SS.", &
431 31394 : usage="WALLTIME {real} or {HH:MM:SS}", default_lc_val="")
432 15697 : CALL section_add_keyword(section, keyword)
433 15697 : CALL keyword_release(keyword)
434 :
435 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_INPUT", &
436 : description="If the input should be echoed to the output with all the "// &
437 : "defaults made explicit", &
438 15697 : usage="ECHO_INPUT NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
439 15697 : CALL section_add_keyword(section, keyword)
440 15697 : CALL keyword_release(keyword)
441 :
442 : CALL keyword_create(keyword, __LOCATION__, name="ECHO_ALL_HOSTS", &
443 : description="Echo a list of hostname and pid for all MPI processes.", &
444 15697 : usage="ECHO_ALL_HOSTS NO", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
445 15697 : CALL section_add_keyword(section, keyword)
446 15697 : CALL keyword_release(keyword)
447 :
448 : CALL keyword_create(keyword, __LOCATION__, name="ENABLE_MPI_IO", &
449 : description="Enable MPI parallelization for all supported I/O routines "// &
450 : "Currently, only cube file writer/reader routines use MPI I/O. Disabling "// &
451 : "this flag might speed up calculations dominated by I/O.", &
452 15697 : usage="ENABLE_MPI_IO FALSE", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
453 15697 : CALL section_add_keyword(section, keyword)
454 15697 : CALL keyword_release(keyword)
455 :
456 : CALL keyword_create(keyword, __LOCATION__, name="TRACE", &
457 : description="If a debug trace of the execution of the program should be written", &
458 : usage="TRACE", &
459 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
460 15697 : CALL section_add_keyword(section, keyword)
461 15697 : CALL keyword_release(keyword)
462 :
463 : CALL keyword_create(keyword, __LOCATION__, name="TRACE_MASTER", &
464 : description="For parallel TRACEd runs: only the master node writes output.", &
465 : usage="TRACE_MASTER", &
466 15697 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
467 15697 : CALL section_add_keyword(section, keyword)
468 15697 : CALL keyword_release(keyword)
469 :
470 : CALL keyword_create( &
471 : keyword, __LOCATION__, name="TRACE_MAX", &
472 : description="Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.", &
473 15697 : usage="TRACE_MAX 100", default_i_val=HUGE(0))
474 15697 : CALL section_add_keyword(section, keyword)
475 15697 : CALL keyword_release(keyword)
476 :
477 : CALL keyword_create( &
478 : keyword, __LOCATION__, name="TRACE_ROUTINES", &
479 : description="A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.", &
480 : usage="TRACE_ROUTINES {routine_name1} {routine_name2} ...", type_of_var=char_t, &
481 15697 : n_var=-1)
482 15697 : CALL section_add_keyword(section, keyword)
483 15697 : CALL keyword_release(keyword)
484 :
485 : CALL keyword_create( &
486 : keyword, __LOCATION__, name="FLUSH_SHOULD_FLUSH", &
487 : description="Flush output regularly, enabling this option might degrade performance significantly on certain machines.", &
488 : usage="FLUSH_SHOULD_FLUSH", &
489 15697 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
490 15697 : CALL section_add_keyword(section, keyword)
491 15697 : CALL keyword_release(keyword)
492 :
493 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH", &
494 : description="At the end of the run write a callgraph to file, "// &
495 : "which contains detailed timing informations. "// &
496 : "This callgraph can be viewed e.g. with the open-source program kcachegrind.", &
497 : usage="CALLGRAPH {NONE|MASTER|ALL}", &
498 : default_i_val=CALLGRAPH_NONE, lone_keyword_i_val=CALLGRAPH_MASTER, &
499 : enum_c_vals=s2a("NONE", "MASTER", "ALL"), &
500 : enum_desc=s2a("No callgraph gets written", &
501 : "Only the master process writes his callgraph", &
502 : "All processes write their callgraph (into a separate files)."), &
503 15697 : enum_i_vals=[CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL])
504 15697 : CALL section_add_keyword(section, keyword)
505 15697 : CALL keyword_release(keyword)
506 :
507 : CALL keyword_create(keyword, __LOCATION__, name="CALLGRAPH_FILE_NAME", &
508 : description="Name of the callgraph file, which is written at the end of the run. "// &
509 : "If not specified the project name will be used as filename.", &
510 15697 : usage="CALLGRAPH_FILE_NAME {filename}", default_lc_val="")
511 15697 : CALL section_add_keyword(section, keyword)
512 15697 : CALL keyword_release(keyword)
513 :
514 : CALL keyword_create(keyword, __LOCATION__, name="SEED", &
515 : description="Initial seed for the global (pseudo)random number generator "// &
516 : "to create a stream of normally Gaussian distributed random numbers. "// &
517 : "Exactly 1 or 6 positive integer values are expected. A single value is "// &
518 : "replicated to fill up the full seed array with 6 numbers.", &
519 : n_var=-1, &
520 : type_of_var=integer_t, &
521 : usage="SEED {INTEGER} .. {INTEGER}", &
522 15697 : default_i_vals=[2000])
523 15697 : CALL section_add_keyword(section, keyword)
524 15697 : CALL keyword_release(keyword)
525 :
526 : CALL keyword_create(keyword, __LOCATION__, name="SAVE_MEM", &
527 : description="Some sections of the input structure are deallocated when not needed,"// &
528 : " and reallocated only when used. This reduces the required maximum memory.", &
529 : usage="SAVE_MEM", &
530 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
531 15697 : CALL section_add_keyword(section, keyword)
532 15697 : CALL keyword_release(keyword)
533 :
534 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TIMINGS", description= &
535 : "Controls the printing of the timing report at the end of CP2K execution", &
536 15697 : print_level=silent_print_level, filename="__STD_OUT__")
537 :
538 : CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD", &
539 : description="Specify % of CPUTIME above which the contribution will be inserted in the"// &
540 : " final timing report (e.g. 0.02 = 2%)", &
541 : usage="THRESHOLD {REAL}", &
542 15697 : default_r_val=0.02_dp)
543 15697 : CALL section_add_keyword(print_key, keyword)
544 15697 : CALL keyword_release(keyword)
545 :
546 : CALL keyword_create(keyword, __LOCATION__, name="SORT_BY_SELF_TIME", &
547 : description="Sort the final timing report by the average self (exclusive) time instead of the "// &
548 : "total (inclusive) time of a routine", &
549 : usage="SORT_BY_SELF_TIME on", &
550 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
551 15697 : CALL section_add_keyword(print_key, keyword)
552 15697 : CALL keyword_release(keyword)
553 :
554 : CALL keyword_create(keyword, __LOCATION__, name="REPORT_MAXLOC", &
555 : description="Report the rank with the slowest maximum self timing."// &
556 : " Can be used to debug hard- or software."// &
557 : " Also enables ECHO_ALL_HOSTS to link rank to hostname.", &
558 : usage="REPORT_MAXLOC on", &
559 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
560 15697 : CALL section_add_keyword(print_key, keyword)
561 15697 : CALL keyword_release(keyword)
562 :
563 : CALL keyword_create(keyword, __LOCATION__, name="TIME_MPI", &
564 : description="Include message_passing calls in the timing report (useful with CALLGRAPH).", &
565 : usage="TIME_MPI .FALSE.", &
566 15697 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
567 15697 : CALL section_add_keyword(print_key, keyword)
568 15697 : CALL keyword_release(keyword)
569 :
570 : CALL keyword_create(keyword, __LOCATION__, name="TIMINGS_LEVEL", &
571 : description="Specify the level of timings report. "// &
572 : "Possible values are: 0 (report only CP2K root timer), 1 (all timers).", &
573 : usage="TIMINGS_LEVEL 1", &
574 15697 : default_i_val=default_timings_level, lone_keyword_i_val=default_timings_level)
575 15697 : CALL section_add_keyword(print_key, keyword)
576 15697 : CALL keyword_release(keyword)
577 :
578 15697 : CALL section_add_subsection(section, print_key)
579 15697 : CALL section_release(print_key)
580 :
581 : CALL cp_print_key_section_create(print_key, __LOCATION__, "REFERENCES", description= &
582 : "Controls the printing of the references relevant to the calculations performed", &
583 15697 : print_level=silent_print_level, filename="__STD_OUT__")
584 15697 : CALL section_add_subsection(section, print_key)
585 15697 : CALL section_release(print_key)
586 :
587 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
588 : description="controls the printing of initialization controlled by the global section", &
589 15697 : print_level=silent_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
590 15697 : CALL section_add_subsection(section, print_key)
591 15697 : CALL section_release(print_key)
592 :
593 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", description= &
594 : "controls the printing of physical and mathematical constants", &
595 15697 : print_level=medium_print_level, filename="__STD_OUT__")
596 :
597 : CALL keyword_create(keyword, __LOCATION__, name="BASIC_DATA_TYPES", &
598 : description="Controls the printing of the basic data types.", &
599 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
600 15697 : CALL section_add_keyword(print_key, keyword)
601 15697 : CALL keyword_release(keyword)
602 : CALL keyword_create(keyword, __LOCATION__, name="physcon", &
603 : description="if the printkey is active prints the physical constants", &
604 15697 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
605 15697 : CALL section_add_keyword(print_key, keyword)
606 15697 : CALL keyword_release(keyword)
607 : CALL keyword_create(keyword, __LOCATION__, name="SPHERICAL_HARMONICS", &
608 : description="if the printkey is active prints the spherical harmonics", &
609 15697 : default_i_val=-1, type_of_var=integer_t)
610 15697 : CALL section_add_keyword(print_key, keyword)
611 15697 : CALL keyword_release(keyword)
612 : CALL keyword_create(keyword, __LOCATION__, name="RNG_MATRICES", &
613 : description="Prints the transformation matrices used by the random number generator", &
614 : default_l_val=.FALSE., &
615 15697 : lone_keyword_l_val=.TRUE.)
616 15697 : CALL section_add_keyword(print_key, keyword)
617 15697 : CALL keyword_release(keyword)
618 : CALL keyword_create(keyword, __LOCATION__, name="RNG_CHECK", &
619 : description="Performs a check of the global (pseudo)random "// &
620 : "number generator (RNG) and prints the result", &
621 : default_l_val=.FALSE., &
622 15697 : lone_keyword_l_val=.TRUE.)
623 15697 : CALL section_add_keyword(print_key, keyword)
624 15697 : CALL keyword_release(keyword)
625 : CALL keyword_create(keyword, __LOCATION__, name="GLOBAL_GAUSSIAN_RNG", &
626 : description="Prints the initial status of the global Gaussian "// &
627 : "(pseudo)random number stream which is mostly used for "// &
628 : "the velocity initialization", &
629 : default_l_val=.FALSE., &
630 15697 : lone_keyword_l_val=.TRUE.)
631 15697 : CALL section_add_keyword(print_key, keyword)
632 15697 : CALL keyword_release(keyword)
633 :
634 15697 : CALL section_add_subsection(section, print_key)
635 15697 : CALL section_release(print_key)
636 15697 : NULLIFY (sub_section)
637 : ! FM section
638 15697 : CALL create_fm_section(sub_section)
639 15697 : CALL section_add_subsection(section, sub_section)
640 15697 : CALL section_release(sub_section)
641 : ! DBCSR options
642 15697 : CALL create_dbcsr_section(sub_section)
643 15697 : CALL section_add_subsection(section, sub_section)
644 15697 : CALL section_release(sub_section)
645 : ! FM diagonalization redistribution rules
646 15697 : CALL create_fm_diag_rules_section(sub_section)
647 15697 : CALL section_add_subsection(section, sub_section)
648 15697 : CALL section_release(sub_section)
649 : ! Grid library
650 15697 : CALL create_grid_section(sub_section)
651 15697 : CALL section_add_subsection(section, sub_section)
652 15697 : CALL section_release(sub_section)
653 :
654 15697 : END SUBROUTINE create_global_section
655 :
656 : ! **************************************************************************************************
657 : !> \brief Creates the dbcsr section for configuring FM
658 : !> \param section ...
659 : !> \date 2011-04-05
660 : !> \author Florian Schiffmann
661 : ! **************************************************************************************************
662 15697 : SUBROUTINE create_fm_section(section)
663 : TYPE(section_type), POINTER :: section
664 :
665 : INTEGER :: default_matmul
666 : TYPE(keyword_type), POINTER :: keyword
667 :
668 15697 : CPASSERT(.NOT. ASSOCIATED(section))
669 : CALL section_create(section, __LOCATION__, name="FM", &
670 : description="Configuration options for the full matrices.", &
671 15697 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
672 :
673 15697 : NULLIFY (keyword)
674 :
675 : CALL keyword_create(keyword, __LOCATION__, name="NROW_BLOCKS", &
676 : description="Defines the number of rows per scalapack block in "// &
677 : "the creation of block cyclic dense matrices. "// &
678 : "Use an internal default if zero or negative.", &
679 15697 : default_i_val=cp_fm_struct_get_nrow_block())
680 15697 : CALL section_add_keyword(section, keyword)
681 15697 : CALL keyword_release(keyword)
682 :
683 : CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCKS", &
684 : description="Defines the number of columns per scalapack block in "// &
685 : "the creation of vlock cyclic dense matrices. "// &
686 : "Use an internal default if zero or negative.", &
687 15697 : default_i_val=cp_fm_struct_get_ncol_block())
688 15697 : CALL section_add_keyword(section, keyword)
689 15697 : CALL keyword_release(keyword)
690 :
691 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_BLOCK_SIZE", &
692 : description="Ensure for small matrices that the layout is compatible "// &
693 : "with bigger ones, i.e. no subdivision is performed (can break LAPACK).", &
694 : usage="FORCE_BLOCK_SIZE", &
695 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
696 15697 : CALL section_add_keyword(section, keyword)
697 15697 : CALL keyword_release(keyword)
698 :
699 : #if defined(__COSMA)
700 15697 : default_matmul = do_cosma
701 : #else
702 : default_matmul = do_scalapack
703 : #endif
704 :
705 : CALL keyword_create(keyword, __LOCATION__, name="TYPE_OF_MATRIX_MULTIPLICATION", &
706 : description="Allows to switch between scalapack pxgemm and COSMA pxgemm. "// &
707 : "COSMA reduces the communication costs but increases the memory demands. "// &
708 : "The performance of Scalapack's pxgemm on GPU's depends "// &
709 : "crucially on the BLOCK_SIZES. Make sure optimized kernels are available.", &
710 : default_i_val=default_matmul, &
711 : enum_i_vals=[do_scalapack, do_scalapack, do_cosma], &
712 : enum_c_vals=s2a("SCALAPACK", "PDGEMM", "COSMA"), &
713 : enum_desc=s2a("Standard ScaLAPACK pdgemm", &
714 : "Alias for ScaLAPACK", &
715 15697 : "COSMA is employed. See <https://github.com/eth-cscs/COSMA>."))
716 15697 : CALL section_add_keyword(section, keyword)
717 15697 : CALL keyword_release(keyword)
718 :
719 : !
720 15697 : END SUBROUTINE create_fm_section
721 : ! **************************************************************************************************
722 : !> \brief Creates the input section used to define the heuristic rules which determine if
723 : !> a FM matrix should be redistributed before diagonalizing it.
724 : !> \param section the input section to create
725 : !> \author Nico Holmberg [01.2018]
726 : ! **************************************************************************************************
727 15697 : SUBROUTINE create_fm_diag_rules_section(section)
728 : TYPE(section_type), POINTER :: section
729 :
730 : TYPE(keyword_type), POINTER :: keyword
731 :
732 15697 : CPASSERT(.NOT. ASSOCIATED(section))
733 : CALL section_create(section, __LOCATION__, name="FM_DIAG_SETTINGS", &
734 : description="This section defines a set of heuristic rules which are "// &
735 : "used to calculate the optimal number of CPUs, M, needed to diagonalize a "// &
736 : "full matrix distributed on N processors (FM type). If M < N, the matrix "// &
737 : "is redistributed onto M processors before it is diagonalized. "// &
738 : "The optimal value is calculate according to M = ((K+a*x-1)/(a*x))*a, "// &
739 : "where K is the size of the matrix, and {a, x} are integers defined below. "// &
740 : "The default values have been selected based on timings on a Cray XE6. "// &
741 : "Supports diagonalization libraries SL and ELPA (see keyword ELPA_FORCE_REDISTRIBUTE).", &
742 15697 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
743 :
744 15697 : NULLIFY (keyword)
745 :
746 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_A", &
747 : description="Parameter used for defining the rule which determines the optimal "// &
748 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
749 : "number of CPUs will be an integer multiple of this variable.", &
750 : usage="PARAMETER_A 4", type_of_var=integer_t, &
751 15697 : default_i_val=4)
752 15697 : CALL section_add_keyword(section, keyword)
753 15697 : CALL keyword_release(keyword)
754 :
755 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_X", &
756 : description="Parameter used for defining the rule which determines the optimal "// &
757 : "number of CPUs needed to diagonalize a full distributed matrix. The optimal "// &
758 : "number of CPUs will be roughly proportional to this value.", &
759 : usage="PARAMETER_X 60", type_of_var=integer_t, &
760 15697 : default_i_val=60)
761 15697 : CALL section_add_keyword(section, keyword)
762 15697 : CALL keyword_release(keyword)
763 :
764 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_FM_REDISTRIBUTE", &
765 : description="Controls printing of information related to this section. For each "// &
766 : "diagonalized matrix, prints the size of the matrix, the optimal number of CPUs, "// &
767 : "as well as notifies if the matrix was redistributed. Useful for testing.", &
768 : usage="PRINT_FM_REDISTRIBUTE", type_of_var=logical_t, &
769 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
770 15697 : CALL section_add_keyword(section, keyword)
771 15697 : CALL keyword_release(keyword)
772 :
773 : CALL keyword_create(keyword, __LOCATION__, name="ELPA_FORCE_REDISTRIBUTE", &
774 : description="Controls how to perform redistribution when ELPA is used for diagonalization. "// &
775 : "By default, redistribution is always performed using the defined rules. "// &
776 : "By turning off this keyword, matrices are redistributed only to prevent crashes in the ELPA "// &
777 : "library which happens when the original matrix is distributed over too many processors.", &
778 : usage="ELPA_FORCE_REDISTRIBUTE", type_of_var=logical_t, &
779 15697 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
780 15697 : CALL section_add_keyword(section, keyword)
781 15697 : CALL keyword_release(keyword)
782 :
783 15697 : END SUBROUTINE create_fm_diag_rules_section
784 :
785 : ! **************************************************************************************************
786 : !> \brief Creates the section for configuring the grid library
787 : !> \param section ...
788 : !> \author Ole Schuett
789 : ! **************************************************************************************************
790 15697 : SUBROUTINE create_grid_section(section)
791 : TYPE(section_type), POINTER :: section
792 :
793 : TYPE(keyword_type), POINTER :: keyword
794 :
795 15697 : CPASSERT(.NOT. ASSOCIATED(section))
796 : CALL section_create(section, __LOCATION__, name="GRID", &
797 : description="Configuration options for the grid library, "// &
798 : "which performs e.g. the collocate and integrate of the GPW method.", &
799 15697 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
800 :
801 15697 : NULLIFY (keyword)
802 : CALL keyword_create(keyword, __LOCATION__, name="BACKEND", &
803 : description="Selects the backed used by the grid library.", &
804 : default_i_val=GRID_BACKEND_AUTO, &
805 : enum_i_vals=[GRID_BACKEND_AUTO, GRID_BACKEND_REF, GRID_BACKEND_CPU, &
806 : GRID_BACKEND_DGEMM, GRID_BACKEND_GPU, GRID_BACKEND_HIP], &
807 : enum_c_vals=s2a("AUTO", "REFERENCE", "CPU", "DGEMM", "GPU", "HIP"), &
808 : enum_desc=s2a("Let the grid library pick the backend automatically", &
809 : "Reference backend implementation", &
810 : "Optimized CPU backend", &
811 : "Alternative CPU backend based on DGEMM", &
812 : "GPU backend optimized for CUDA that also supports HIP", &
813 15697 : "HIP backend optimized for ROCm"))
814 15697 : CALL section_add_keyword(section, keyword)
815 15697 : CALL keyword_release(keyword)
816 :
817 : CALL keyword_create(keyword, __LOCATION__, name="VALIDATE", &
818 : description="When enabled the reference backend is run in shadow mode "// &
819 : "and its results are compared with those from the selected backend. "// &
820 : "If the two results differ by too much then the calculation is aborted.", &
821 15697 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
822 15697 : CALL section_add_keyword(section, keyword)
823 15697 : CALL keyword_release(keyword)
824 :
825 : CALL keyword_create(keyword, __LOCATION__, name="APPLY_CUTOFF", &
826 : description="When enabled the cpu backend "// &
827 : "apply a spherical cutoff on the top of the cube. "// &
828 : "There is a performance penalty using it in "// &
829 : "combination with the cpu backend but it is on by "// &
830 : "default for the regtests", default_l_val=.TRUE., &
831 15697 : lone_keyword_l_val=.TRUE.)
832 15697 : CALL section_add_keyword(section, keyword)
833 15697 : CALL keyword_release(keyword)
834 :
835 15697 : END SUBROUTINE create_grid_section
836 :
837 : END MODULE input_cp2k_global
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